1n-pentane 2 RDKit 2D 3 4 5 4 0 0 0 0 0 0 0 0999 V2000 5 0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8 3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9 4.9394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10 1 2 1 0 11 2 3 1 0 12 3 4 1 0 13 4 5 1 0 14M END 15> <ID> (1) 161 17 18> <NAME> (1) 19n-pentane 20 21> <SOL> (1) 22-3.18 23 24> <SOL_classification> (1) 25(A) low 26 27> <smiles> (1) 28CCCCC 29 30$$$$ 31cyclopentane 32 RDKit 2D 33 34 5 5 0 0 0 0 0 0 0 0999 V2000 35 0.7500 -1.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36 1.2135 0.3943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37 0.0000 1.2760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38 -1.2135 0.3943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39 -0.7500 -1.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40 1 2 1 0 41 2 3 1 0 42 3 4 1 0 43 4 5 1 0 44 5 1 1 0 45M END 46> <ID> (2) 472 48 49> <NAME> (2) 50cyclopentane 51 52> <SOL> (2) 53-2.64 54 55> <SOL_classification> (2) 56(B) medium 57 58> <smiles> (2) 59C1CCCC1 60 61$$$$ 62n-hexane 63 RDKit 2D 64 65 6 5 0 0 0 0 0 0 0 0999 V2000 66 0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 67 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 68 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 69 3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 70 5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 71 6.2394 0.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 72 1 2 1 0 73 2 3 1 0 74 3 4 1 0 75 4 5 1 0 76 5 6 1 0 77M END 78> <ID> (3) 793 80 81> <NAME> (3) 82n-hexane 83 84> <SOL> (3) 85-3.84 86 87> <SOL_classification> (3) 88(A) low 89 90> <smiles> (3) 91CCCCCC 92 93$$$$ 942-methylpentane 95 RDKit 2D 96 97 6 5 0 0 0 0 0 0 0 0999 V2000 98 0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 99 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 100 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 101 3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 102 4.9394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 103 3.9000 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 104 1 2 1 0 105 2 3 1 0 106 3 4 1 0 107 4 5 1 0 108 4 6 1 0 109M END 110> <ID> (4) 1114 112 113> <NAME> (4) 1142-methylpentane 115 116> <SOL> (4) 117-3.74 118 119> <SOL_classification> (4) 120(A) low 121 122> <smiles> (4) 123CCCC(C)C 124 125$$$$ 1262,2-dimethylbutane 127 RDKit 2D 128 129 6 5 0 0 0 0 0 0 0 0999 V2000 130 0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 131 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 132 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 133 3.6394 0.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 134 2.6000 -1.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 135 3.6391 -0.6002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 136 1 2 1 0 137 2 3 1 0 138 3 4 1 0 139 3 5 1 0 140 3 6 1 0 141M END 142> <ID> (5) 1436 144 145> <NAME> (5) 1462,2-dimethylbutane 147 148> <SOL> (5) 149-3.55 150 151> <SOL_classification> (5) 152(A) low 153 154> <smiles> (5) 155CCC(C)(C)C 156 157$$$$ 158cyclohexane 159 RDKit 2D 160 161 6 6 0 0 0 0 0 0 0 0999 V2000 162 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 163 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 164 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 165 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 166 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 167 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 168 1 2 1 0 169 2 3 1 0 170 3 4 1 0 171 4 5 1 0 172 5 6 1 0 173 6 1 1 0 174M END 175> <ID> (6) 1767 177 178> <NAME> (6) 179cyclohexane 180 181> <SOL> (6) 182-3.1 183 184> <SOL_classification> (6) 185(A) low 186 187> <smiles> (6) 188C1CCCCC1 189 190$$$$ 191methylcyclopentane 192 RDKit 2D 193 194 6 6 0 0 0 0 0 0 0 0999 V2000 195 0.7500 -1.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 196 1.2135 0.3943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 197 0.0000 1.2760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 198 -1.2135 0.3943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 199 -0.7500 -1.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 200 -1.4553 -2.0031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 201 1 2 1 0 202 2 3 1 0 203 3 4 1 0 204 4 5 1 0 205 5 1 1 0 206 5 6 1 0 207M END 208> <ID> (7) 2098 210 211> <NAME> (7) 212methylcyclopentane 213 214> <SOL> (7) 215-3.3 216 217> <SOL_classification> (7) 218(A) low 219 220> <smiles> (7) 221C1CCCC1C 222 223$$$$ 224n-heptane 225 RDKit 2D 226 227 7 6 0 0 0 0 0 0 0 0999 V2000 228 0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 229 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 230 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 231 3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 232 5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 233 6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 234 7.5394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 235 1 2 1 0 236 2 3 1 0 237 3 4 1 0 238 4 5 1 0 239 5 6 1 0 240 6 7 1 0 241M END 242> <ID> (8) 2439 244 245> <NAME> (8) 246n-heptane 247 248> <SOL> (8) 249-4.53 250 251> <SOL_classification> (8) 252(A) low 253 254> <smiles> (8) 255CCCCCCC 256 257$$$$ 258methylcyclohexane 259 RDKit 2D 260 261 7 7 0 0 0 0 0 0 0 0999 V2000 262 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 263 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 264 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 265 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 266 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 267 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 268 0.0000 -2.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 269 1 2 1 0 270 2 3 1 0 271 3 4 1 0 272 4 5 1 0 273 5 6 1 0 274 6 1 1 0 275 6 7 1 0 276M END 277> <ID> (9) 27811 279 280> <NAME> (9) 281methylcyclohexane 282 283> <SOL> (9) 284-3.85 285 286> <SOL_classification> (9) 287(A) low 288 289> <smiles> (9) 290C1CCCCC1C 291 292$$$$ 293n-octane 294 RDKit 2D 295 296 8 7 0 0 0 0 0 0 0 0999 V2000 297 0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 298 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 299 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 300 3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 301 5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 302 6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 303 7.7999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 304 8.8394 0.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 305 1 2 1 0 306 2 3 1 0 307 3 4 1 0 308 4 5 1 0 309 5 6 1 0 310 6 7 1 0 311 7 8 1 0 312M END 313> <ID> (10) 31412 315 316> <NAME> (10) 317n-octane 318 319> <SOL> (10) 320-5.24 321 322> <SOL_classification> (10) 323(A) low 324 325> <smiles> (10) 326CCCCCCCC 327 328$$$$ 329cycloheptane 330 RDKit 2D 331 332 7 7 0 0 0 0 0 0 0 0999 V2000 333 1.6852 -0.3846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 334 1.3514 1.0778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 335 0.0000 1.7286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 336 -1.3515 1.0777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 337 -1.6852 -0.3847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 338 -0.7500 -1.5574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 339 0.7500 -1.5574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 340 1 2 1 0 341 2 3 1 0 342 3 4 1 0 343 4 5 1 0 344 5 6 1 0 345 6 7 1 0 346 7 1 1 0 347M END 348> <ID> (11) 34913 350 351> <NAME> (11) 352cycloheptane 353 354> <SOL> (11) 355-3.52 356 357> <SOL_classification> (11) 358(A) low 359 360> <smiles> (11) 361C1CCCCCC1 362 363$$$$ 364cyclooctane 365 RDKit 2D 366 367 8 8 0 0 0 0 0 0 0 0999 V2000 368 1.9598 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 369 1.3858 1.3858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 370 0.0000 1.9598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 371 -1.3858 1.3858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 372 -1.9598 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 373 -1.3858 -1.3858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 374 0.0000 -1.9598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 375 1.3858 -1.3858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 376 1 2 1 0 377 2 3 1 0 378 3 4 1 0 379 4 5 1 0 380 5 6 1 0 381 6 7 1 0 382 7 8 1 0 383 8 1 1 0 384M END 385> <ID> (12) 38614 387 388> <NAME> (12) 389cyclooctane 390 391> <SOL> (12) 392-4.15 393 394> <SOL_classification> (12) 395(A) low 396 397> <smiles> (12) 398C1CCCCCCC1 399 400$$$$ 401trans-2-pentene 402 RDKit 2D 403 404 5 4 0 0 0 0 0 0 0 0999 V2000 405 0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 406 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 407 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 408 3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 409 4.9394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 410 1 2 1 0 411 2 3 1 0 412 3 4 2 3 413 4 5 1 0 414M END 415> <ID> (13) 41616 417 418> <NAME> (13) 419trans-2-pentene 420 421> <SOL> (13) 422-2.54 423 424> <SOL_classification> (13) 425(B) medium 426 427> <smiles> (13) 428CCC=CC 429 430$$$$ 431cyclopentene 432 RDKit 2D 433 434 5 5 0 0 0 0 0 0 0 0999 V2000 435 0.7500 -1.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 436 1.2135 0.3943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 437 0.0000 1.2760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 438 -1.2135 0.3943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 439 -0.7500 -1.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 440 1 2 1 0 441 2 3 1 0 442 3 4 2 3 443 4 5 1 0 444 5 1 1 0 445M END 446> <ID> (14) 44717 448 449> <NAME> (14) 450cyclopentene 451 452> <SOL> (14) 453-2.1 454 455> <SOL_classification> (14) 456(B) medium 457 458> <smiles> (14) 459C1CC=CC1 460 461$$$$ 4621-hexene 463 RDKit 2D 464 465 6 5 0 0 0 0 0 0 0 0999 V2000 466 0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 467 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 468 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 469 3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 470 5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 471 6.2394 0.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 472 1 2 1 0 473 2 3 1 0 474 3 4 1 0 475 4 5 1 0 476 5 6 2 0 477M END 478> <ID> (15) 47918 480 481> <NAME> (15) 4821-hexene 483 484> <SOL> (15) 485-3.23 486 487> <SOL_classification> (15) 488(A) low 489 490> <smiles> (15) 491CCCCC=C 492 493$$$$ 4944-methyl-1-pentene 495 RDKit 2D 496 497 6 5 0 0 0 0 0 0 0 0999 V2000 498 0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 499 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 500 1.3000 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 501 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 502 3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 503 4.9394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 504 1 2 1 0 505 2 3 1 0 506 2 4 1 0 507 4 5 1 0 508 5 6 2 0 509M END 510> <ID> (16) 51119 512 513> <NAME> (16) 5144-methyl-1-pentene 515 516> <SOL> (16) 517-3.24 518 519> <SOL_classification> (16) 520(A) low 521 522> <smiles> (16) 523CC(C)CC=C 524 525$$$$ 526trans-2-heptene 527 RDKit 2D 528 529 7 6 0 0 0 0 0 0 0 0999 V2000 530 0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 531 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 532 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 533 3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 534 5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 535 6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 536 7.5394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 537 1 2 1 0 538 2 3 1 0 539 3 4 1 0 540 4 5 1 0 541 5 6 2 3 542 6 7 1 0 543M END 544> <ID> (17) 54521 546 547> <NAME> (17) 548trans-2-heptene 549 550> <SOL> (17) 551-3.82 552 553> <SOL_classification> (17) 554(A) low 555 556> <smiles> (17) 557CCCCC=CC 558 559$$$$ 5601-methylcyclohexene 561 RDKit 2D 562 563 7 7 0 0 0 0 0 0 0 0999 V2000 564 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 565 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 566 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 567 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 568 -2.3383 1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 569 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 570 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 571 1 2 1 0 572 2 3 1 0 573 3 4 2 3 574 4 5 1 0 575 4 6 1 0 576 6 7 1 0 577 7 1 1 0 578M END 579> <ID> (18) 58022 581 582> <NAME> (18) 5831-methylcyclohexene 584 585> <SOL> (18) 586-3.27 587 588> <SOL_classification> (18) 589(A) low 590 591> <smiles> (18) 592C1CC=C(C)CC1 593 594$$$$ 5951-octene 596 RDKit 2D 597 598 8 7 0 0 0 0 0 0 0 0999 V2000 599 0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 600 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 601 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 602 3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 603 5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 604 6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 605 7.7999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 606 8.8394 0.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 607 1 2 1 0 608 2 3 1 0 609 3 4 1 0 610 4 5 1 0 611 5 6 1 0 612 6 7 1 0 613 7 8 2 0 614M END 615> <ID> (19) 61623 617 618> <NAME> (19) 6191-octene 620 621> <SOL> (19) 622-4.44 623 624> <SOL_classification> (19) 625(A) low 626 627> <smiles> (19) 628CCCCCCC=C 629 630$$$$ 6311-nonene 632 RDKit 2D 633 634 9 8 0 0 0 0 0 0 0 0999 V2000 635 0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 636 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 637 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 638 3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 639 5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 640 6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 641 7.7999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 642 9.0999 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 643 10.1394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 644 1 2 1 0 645 2 3 1 0 646 3 4 1 0 647 4 5 1 0 648 5 6 1 0 649 6 7 1 0 650 7 8 1 0 651 8 9 2 0 652M END 653> <ID> (20) 65424 655 656> <NAME> (20) 6571-nonene 658 659> <SOL> (20) 660-5.05 661 662> <SOL_classification> (20) 663(A) low 664 665> <smiles> (20) 666CCCCCCCC=C 667 668$$$$ 6691,5-hexadiene 670 RDKit 2D 671 672 6 5 0 0 0 0 0 0 0 0999 V2000 673 0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 674 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 675 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 676 3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 677 5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 678 6.2394 0.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 679 1 2 2 0 680 2 3 1 0 681 3 4 1 0 682 4 5 1 0 683 5 6 2 0 684M END 685> <ID> (21) 68626 687 688> <NAME> (21) 6891,5-hexadiene 690 691> <SOL> (21) 692-2.68 693 694> <SOL_classification> (21) 695(B) medium 696 697> <smiles> (21) 698C=CCCC=C 699 700$$$$ 7012-methyl-1,3-butadiene 702 RDKit 2D 703 704 5 4 0 0 0 0 0 0 0 0999 V2000 705 0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 706 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 707 1.3000 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 708 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 709 3.6394 0.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 710 1 2 2 0 711 2 3 1 0 712 2 4 1 0 713 4 5 2 0 714M END 715> <ID> (22) 71627 717 718> <NAME> (22) 7192-methyl-1,3-butadiene 720 721> <SOL> (22) 722-2.03 723 724> <SOL_classification> (22) 725(B) medium 726 727> <smiles> (22) 728C=C(C)C=C 729 730$$$$ 7311,3-butadiene 732 RDKit 2D 733 734 4 3 0 0 0 0 0 0 0 0999 V2000 735 0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 736 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 737 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 738 3.6394 0.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 739 1 2 2 0 740 2 3 1 0 741 3 4 2 0 742M END 743> <ID> (23) 74428 745 746> <NAME> (23) 7471,3-butadiene 748 749> <SOL> (23) 750-1.87 751 752> <SOL_classification> (23) 753(B) medium 754 755> <smiles> (23) 756C=CC=C 757 758$$$$ 7591,4-cyclohexadiene 760 RDKit 2D 761 762 6 6 0 0 0 0 0 0 0 0999 V2000 763 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 764 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 765 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 766 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 767 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 768 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 769 1 2 1 0 770 2 3 2 3 771 3 4 1 0 772 4 5 1 0 773 5 6 2 3 774 6 1 1 0 775M END 776> <ID> (24) 77729 778 779> <NAME> (24) 7801,4-cyclohexadiene 781 782> <SOL> (24) 783-1.97 784 785> <SOL_classification> (24) 786(B) medium 787 788> <smiles> (24) 789C1C=CCC=C1 790 791$$$$ 792D-limonene 793 RDKit 2D 794 795 10 10 0 0 0 0 0 0 0 0999 V2000 796 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 797 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 798 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 799 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 800 -2.6003 1.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 801 -3.6387 0.8962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 802 -2.6024 2.6977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 803 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 804 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 805 2.3383 -1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 806 1 2 2 3 807 2 3 1 0 808 3 4 1 0 809 4 5 1 0 810 5 6 2 0 811 5 7 1 0 812 4 8 1 0 813 1 9 1 0 814 9 8 1 0 815 1 10 1 0 816M END 817> <ID> (25) 81831 819 820> <NAME> (25) 821D-limonene 822 823> <SOL> (25) 824-4 825 826> <SOL_classification> (25) 827(A) low 828 829> <smiles> (25) 830C(=CCC(C(=C)C)C1)(C1)C 831 832$$$$ 8331-pentyne 834 RDKit 2D 835 836 5 4 0 0 0 0 0 0 0 0999 V2000 837 0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 838 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 839 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 840 3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 841 4.9394 1.3497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 842 1 2 1 0 843 2 3 1 0 844 3 4 1 0 845 4 5 3 0 846M END 847> <ID> (26) 84832 849 850> <NAME> (26) 8511-pentyne 852 853> <SOL> (26) 854-1.64 855 856> <SOL_classification> (26) 857(B) medium 858 859> <smiles> (26) 860CCCC#C 861 862$$$$ 8631-hexyne 864 RDKit 2D 865 866 6 5 0 0 0 0 0 0 0 0999 V2000 867 0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 868 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 869 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 870 3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 871 5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 872 6.2394 -0.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 873 1 2 1 0 874 2 3 1 0 875 3 4 1 0 876 4 5 1 0 877 5 6 3 0 878M END 879> <ID> (27) 88033 881 882> <NAME> (27) 8831-hexyne 884 885> <SOL> (27) 886-2.36 887 888> <SOL_classification> (27) 889(B) medium 890 891> <smiles> (27) 892CCCCC#C 893 894$$$$ 8951-heptyne 896 RDKit 2D 897 898 7 6 0 0 0 0 0 0 0 0999 V2000 899 0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 900 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 901 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 902 3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 903 5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 904 6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 905 7.5394 1.3497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 906 1 2 1 0 907 2 3 1 0 908 3 4 1 0 909 4 5 1 0 910 5 6 1 0 911 6 7 3 0 912M END 913> <ID> (28) 91434 915 916> <NAME> (28) 9171-heptyne 918 919> <SOL> (28) 920-3.01 921 922> <SOL_classification> (28) 923(A) low 924 925> <smiles> (28) 926CCCCCC#C 927 928$$$$ 9291-nonyne 930 RDKit 2D 931 932 9 8 0 0 0 0 0 0 0 0999 V2000 933 0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 934 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 935 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 936 3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 937 5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 938 6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 939 7.7999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 940 9.0999 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 941 10.1394 1.3497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 942 1 2 1 0 943 2 3 1 0 944 3 4 1 0 945 4 5 1 0 946 5 6 1 0 947 6 7 1 0 948 7 8 1 0 949 8 9 3 0 950M END 951> <ID> (29) 95236 953 954> <NAME> (29) 9551-nonyne 956 957> <SOL> (29) 958-4.24 959 960> <SOL_classification> (29) 961(A) low 962 963> <smiles> (29) 964CCCCCCCC#C 965 966$$$$ 967benzene 968 RDKit 2D 969 970 6 6 0 0 0 0 0 0 0 0999 V2000 971 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 972 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 973 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 974 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 975 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 976 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 977 1 2 2 0 978 2 3 1 0 979 3 4 2 0 980 4 5 1 0 981 5 6 2 0 982 6 1 1 0 983M END 984> <ID> (30) 98537 986 987> <NAME> (30) 988benzene 989 990> <SOL> (30) 991-1.64 992 993> <SOL_classification> (30) 994(B) medium 995 996> <smiles> (30) 997c1ccccc1 998 999$$$$ 1000toluene 1001 RDKit 2D 1002 1003 7 7 0 0 0 0 0 0 0 0999 V2000 1004 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1005 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1006 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1007 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1008 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1009 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1010 0.0000 -2.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1011 1 2 2 0 1012 2 3 1 0 1013 3 4 2 0 1014 4 5 1 0 1015 5 6 2 0 1016 6 1 1 0 1017 6 7 1 0 1018M END 1019> <ID> (31) 102038 1021 1022> <NAME> (31) 1023toluene 1024 1025> <SOL> (31) 1026-2.21 1027 1028> <SOL_classification> (31) 1029(B) medium 1030 1031> <smiles> (31) 1032c1ccccc1C 1033 1034$$$$ 1035o-xylene 1036 RDKit 2D 1037 1038 8 8 0 0 0 0 0 0 0 0999 V2000 1039 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1040 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1041 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1042 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1043 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1044 -2.3383 -1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1045 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1046 0.0000 -2.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1047 1 2 2 0 1048 2 3 1 0 1049 3 4 2 0 1050 4 5 1 0 1051 5 6 1 0 1052 5 7 2 0 1053 7 1 1 0 1054 7 8 1 0 1055M END 1056> <ID> (32) 105739 1058 1059> <NAME> (32) 1060o-xylene 1061 1062> <SOL> (32) 1063-2.8 1064 1065> <SOL_classification> (32) 1066(B) medium 1067 1068> <smiles> (32) 1069c1cccc(C)c1C 1070 1071$$$$ 1072p-xylene 1073 RDKit 2D 1074 1075 8 8 0 0 0 0 0 0 0 0999 V2000 1076 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1077 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1078 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1079 0.0000 2.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1080 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1081 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1082 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1083 0.0000 -2.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1084 1 2 2 0 1085 2 3 1 0 1086 3 4 1 0 1087 3 5 2 0 1088 5 6 1 0 1089 6 7 2 0 1090 7 1 1 0 1091 7 8 1 0 1092M END 1093> <ID> (33) 109441 1095 1096> <NAME> (33) 1097p-xylene 1098 1099> <SOL> (33) 1100-2.77 1101 1102> <SOL_classification> (33) 1103(B) medium 1104 1105> <smiles> (33) 1106c1cc(C)ccc1C 1107 1108$$$$ 1109m-xylene 1110 RDKit 2D 1111 1112 8 8 0 0 0 0 0 0 0 0999 V2000 1113 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1114 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1115 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1116 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1117 -2.3383 1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1118 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1119 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1120 0.0000 -2.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1121 1 2 2 0 1122 2 3 1 0 1123 3 4 2 0 1124 4 5 1 0 1125 4 6 1 0 1126 6 7 2 0 1127 7 1 1 0 1128 7 8 1 0 1129M END 1130> <ID> (34) 113142 1132 1133> <NAME> (34) 1134m-xylene 1135 1136> <SOL> (34) 1137-2.82 1138 1139> <SOL_classification> (34) 1140(B) medium 1141 1142> <smiles> (34) 1143c1ccc(C)cc1C 1144 1145$$$$ 1146n-propylbenzene 1147 RDKit 2D 1148 1149 9 9 0 0 0 0 0 0 0 0999 V2000 1150 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1151 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1152 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1153 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1154 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1155 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1156 0.0031 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1157 1.3039 -3.7494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1158 1.3064 -4.9494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1159 1 2 2 0 1160 2 3 1 0 1161 3 4 2 0 1162 4 5 1 0 1163 5 6 2 0 1164 6 1 1 0 1165 6 7 1 0 1166 7 8 1 0 1167 8 9 1 0 1168M END 1169> <ID> (35) 117043 1171 1172> <NAME> (35) 1173n-propylbenzene 1174 1175> <SOL> (35) 1176-3.37 1177 1178> <SOL_classification> (35) 1179(A) low 1180 1181> <smiles> (35) 1182c1ccccc1CCC 1183 1184$$$$ 11851,2,4-trimethylbenzene 1186 RDKit 2D 1187 1188 9 9 0 0 0 0 0 0 0 0999 V2000 1189 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1190 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1191 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1192 0.0000 2.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1193 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1194 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1195 -2.3383 -1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1196 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1197 0.0000 -2.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1198 1 2 2 0 1199 2 3 1 0 1200 3 4 1 0 1201 3 5 2 0 1202 5 6 1 0 1203 6 7 1 0 1204 6 8 2 0 1205 8 1 1 0 1206 8 9 1 0 1207M END 1208> <ID> (36) 120944 1210 1211> <NAME> (36) 12121,2,4-trimethylbenzene 1213 1214> <SOL> (36) 1215-3.31 1216 1217> <SOL_classification> (36) 1218(A) low 1219 1220> <smiles> (36) 1221c1cc(C)cc(C)c1C 1222 1223$$$$ 12241,2,3-trimethylbenzene 1225 RDKit 2D 1226 1227 9 9 0 0 0 0 0 0 0 0999 V2000 1228 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1229 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1230 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1231 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1232 -2.3383 1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1233 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1234 -2.3383 -1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1235 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1236 0.0000 -2.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1237 1 2 2 0 1238 2 3 1 0 1239 3 4 2 0 1240 4 5 1 0 1241 4 6 1 0 1242 6 7 1 0 1243 6 8 2 0 1244 8 1 1 0 1245 8 9 1 0 1246M END 1247> <ID> (37) 124846 1249 1250> <NAME> (37) 12511,2,3-trimethylbenzene 1252 1253> <SOL> (37) 1254-3.2 1255 1256> <SOL_classification> (37) 1257(A) low 1258 1259> <smiles> (37) 1260c1ccc(C)c(C)c1C 1261 1262$$$$ 12631-ethyl-2-methylbenzene 1264 RDKit 2D 1265 1266 9 9 0 0 0 0 0 0 0 0999 V2000 1267 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1268 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1269 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1270 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1271 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1272 -2.3383 -1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1273 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1274 0.0031 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1275 1.0432 -3.5993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1276 1 2 2 0 1277 2 3 1 0 1278 3 4 2 0 1279 4 5 1 0 1280 5 6 1 0 1281 5 7 2 0 1282 7 1 1 0 1283 7 8 1 0 1284 8 9 1 0 1285M END 1286> <ID> (38) 128747 1288 1289> <NAME> (38) 12901-ethyl-2-methylbenzene 1291 1292> <SOL> (38) 1293-3.21 1294 1295> <SOL_classification> (38) 1296(A) low 1297 1298> <smiles> (38) 1299c1cccc(C)c1CC 1300 1301$$$$ 13021-ethyl-4-methylbenzene 1303 RDKit 2D 1304 1305 9 9 0 0 0 0 0 0 0 0999 V2000 1306 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1307 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1308 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1309 0.0000 2.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1310 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1311 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1312 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1313 0.0031 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1314 1.0432 -3.5993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1315 1 2 2 0 1316 2 3 1 0 1317 3 4 1 0 1318 3 5 2 0 1319 5 6 1 0 1320 6 7 2 0 1321 7 1 1 0 1322 7 8 1 0 1323 8 9 1 0 1324M END 1325> <ID> (39) 132648 1327 1328> <NAME> (39) 13291-ethyl-4-methylbenzene 1330 1331> <SOL> (39) 1332-3.11 1333 1334> <SOL_classification> (39) 1335(A) low 1336 1337> <smiles> (39) 1338c1cc(C)ccc1CC 1339 1340$$$$ 1341isopropylbenzene 1342 RDKit 2D 1343 1344 9 9 0 0 0 0 0 0 0 0999 V2000 1345 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1346 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1347 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1348 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1349 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1350 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1351 0.0031 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1352 1.0432 -3.5993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1353 -1.0351 -3.6026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1354 1 2 2 0 1355 2 3 1 0 1356 3 4 2 0 1357 4 5 1 0 1358 5 6 2 0 1359 6 1 1 0 1360 6 7 1 0 1361 7 8 1 0 1362 7 9 1 0 1363M END 1364> <ID> (40) 136549 1366 1367> <NAME> (40) 1368isopropylbenzene 1369 1370> <SOL> (40) 1371-3.27 1372 1373> <SOL_classification> (40) 1374(A) low 1375 1376> <smiles> (40) 1377c1ccccc1C(C)C 1378 1379$$$$ 1380n-butylbenzene 1381 RDKit 2D 1382 1383 10 10 0 0 0 0 0 0 0 0999 V2000 1384 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1385 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1386 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1387 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1388 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1389 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1390 0.0031 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1391 1.3039 -3.7494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1392 1.3070 -5.2502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1393 2.3471 -5.8487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1394 1 2 2 0 1395 2 3 1 0 1396 3 4 2 0 1397 4 5 1 0 1398 5 6 2 0 1399 6 1 1 0 1400 6 7 1 0 1401 7 8 1 0 1402 8 9 1 0 1403 9 10 1 0 1404M END 1405> <ID> (41) 140651 1407 1408> <NAME> (41) 1409n-butylbenzene 1410 1411> <SOL> (41) 1412-4.06 1413 1414> <SOL_classification> (41) 1415(A) low 1416 1417> <smiles> (41) 1418c1ccccc1CCCC 1419 1420$$$$ 14211,4-diethylbenzene 1422 RDKit 2D 1423 1424 10 10 0 0 0 0 0 0 0 0999 V2000 1425 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1426 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1427 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1428 -0.0031 3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1429 -1.0432 3.5993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1430 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1431 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1432 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1433 0.0031 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1434 1.0432 -3.5993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1435 1 2 2 0 1436 2 3 1 0 1437 3 4 1 0 1438 4 5 1 0 1439 3 6 2 0 1440 6 7 1 0 1441 7 8 2 0 1442 8 1 1 0 1443 8 9 1 0 1444 9 10 1 0 1445M END 1446> <ID> (42) 144752 1448 1449> <NAME> (42) 14501,4-diethylbenzene 1451 1452> <SOL> (42) 1453-3.75 1454 1455> <SOL_classification> (42) 1456(A) low 1457 1458> <smiles> (42) 1459c1cc(CC)ccc1CC 1460 1461$$$$ 1462p-isopropyltoluene 1463 RDKit 2D 1464 1465 10 10 0 0 0 0 0 0 0 0999 V2000 1466 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1467 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1468 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1469 0.0000 2.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1470 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1471 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1472 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1473 0.0031 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1474 1.0432 -3.5993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1475 -1.0351 -3.6026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1476 1 2 2 0 1477 2 3 1 0 1478 3 4 1 0 1479 3 5 2 0 1480 5 6 1 0 1481 6 7 2 0 1482 7 1 1 0 1483 7 8 1 0 1484 8 9 1 0 1485 8 10 1 0 1486M END 1487> <ID> (43) 148853 1489 1490> <NAME> (43) 1491p-isopropyltoluene 1492 1493> <SOL> (43) 1494-3.77 1495 1496> <SOL_classification> (43) 1497(A) low 1498 1499> <smiles> (43) 1500c1cc(C)ccc1C(C)C 1501 1502$$$$ 1503t-butylbenzene 1504 RDKit 2D 1505 1506 10 10 0 0 0 0 0 0 0 0999 V2000 1507 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1508 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1509 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1510 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1511 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1512 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1513 0.0000 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1514 -1.0388 -3.6015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1515 1.0394 -3.6005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1516 0.0006 -4.2008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1517 1 2 2 0 1518 2 3 1 0 1519 3 4 2 0 1520 4 5 1 0 1521 5 6 2 0 1522 6 1 1 0 1523 6 7 1 0 1524 7 8 1 0 1525 7 9 1 0 1526 7 10 1 0 1527M END 1528> <ID> (44) 152954 1530 1531> <NAME> (44) 1532t-butylbenzene 1533 1534> <SOL> (44) 1535-3.66 1536 1537> <SOL_classification> (44) 1538(A) low 1539 1540> <smiles> (44) 1541c1ccccc1C(C)(C)C 1542 1543$$$$ 15442-butylbenzene 1545 RDKit 2D 1546 1547 10 10 0 0 0 0 0 0 0 0999 V2000 1548 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1549 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1550 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1551 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1552 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1553 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1554 0.0031 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1555 -1.0351 -3.6026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1556 1.3039 -3.7494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1557 1.3064 -4.9494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1558 1 2 2 0 1559 2 3 1 0 1560 3 4 2 0 1561 4 5 1 0 1562 5 6 2 0 1563 6 1 1 0 1564 6 7 1 0 1565 7 8 1 0 1566 7 9 1 0 1567 9 10 1 0 1568M END 1569> <ID> (45) 157056 1571 1572> <NAME> (45) 15732-butylbenzene 1574 1575> <SOL> (45) 1576-3.89 1577 1578> <SOL_classification> (45) 1579(A) low 1580 1581> <smiles> (45) 1582c1ccccc1C(C)CC 1583 1584$$$$ 1585pentamethylbenzene 1586 RDKit 2D 1587 1588 11 11 0 0 0 0 0 0 0 0999 V2000 1589 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1590 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1591 2.3383 1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1592 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1593 0.0000 2.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1594 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1595 -2.3383 1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1596 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1597 -2.3383 -1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1598 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1599 0.0000 -2.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1600 1 2 2 0 1601 2 3 1 0 1602 2 4 1 0 1603 4 5 1 0 1604 4 6 2 0 1605 6 7 1 0 1606 6 8 1 0 1607 8 9 1 0 1608 8 10 2 0 1609 10 1 1 0 1610 10 11 1 0 1611M END 1612> <ID> (46) 161357 1614 1615> <NAME> (46) 1616pentamethylbenzene 1617 1618> <SOL> (46) 1619-4 1620 1621> <SOL_classification> (46) 1622(A) low 1623 1624> <smiles> (46) 1625c1c(C)c(C)c(C)c(C)c1C 1626 1627$$$$ 1628n-pentylbenzene 1629 RDKit 2D 1630 1631 11 11 0 0 0 0 0 0 0 0999 V2000 1632 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1633 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1634 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1635 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1636 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1637 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1638 0.0031 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1639 1.3039 -3.7494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1640 1.3070 -5.2502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1641 2.6078 -5.9988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1642 2.6103 -7.1988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1643 1 2 2 0 1644 2 3 1 0 1645 3 4 2 0 1646 4 5 1 0 1647 5 6 2 0 1648 6 1 1 0 1649 6 7 1 0 1650 7 8 1 0 1651 8 9 1 0 1652 9 10 1 0 1653 10 11 1 0 1654M END 1655> <ID> (47) 165658 1657 1658> <NAME> (47) 1659n-pentylbenzene 1660 1661> <SOL> (47) 1662-4.64 1663 1664> <SOL_classification> (47) 1665(A) low 1666 1667> <smiles> (47) 1668c1ccccc1CCCCC 1669 1670$$$$ 1671t-amylbenzene 1672 RDKit 2D 1673 1674 11 11 0 0 0 0 0 0 0 0999 V2000 1675 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1676 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1677 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1678 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1679 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1680 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1681 0.0000 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1682 -1.2993 -3.7521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1683 -1.2993 -4.9521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1684 1.0394 -3.6005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1685 0.0006 -4.2008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1686 1 2 2 0 1687 2 3 1 0 1688 3 4 2 0 1689 4 5 1 0 1690 5 6 2 0 1691 6 1 1 0 1692 6 7 1 0 1693 7 8 1 0 1694 8 9 1 0 1695 7 10 1 0 1696 7 11 1 0 1697M END 1698> <ID> (48) 169959 1700 1701> <NAME> (48) 1702t-amylbenzene 1703 1704> <SOL> (48) 1705-4.15 1706 1707> <SOL_classification> (48) 1708(A) low 1709 1710> <smiles> (48) 1711c1ccccc1C(CC)(C)C 1712 1713$$$$ 1714styrene 1715 RDKit 2D 1716 1717 8 8 0 0 0 0 0 0 0 0999 V2000 1718 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1719 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1720 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1721 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1722 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1723 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1724 0.0031 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1725 1.0432 -3.5993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1726 1 2 2 0 1727 2 3 1 0 1728 3 4 2 0 1729 4 5 1 0 1730 5 6 2 0 1731 6 1 1 0 1732 6 7 1 0 1733 7 8 2 0 1734M END 1735> <ID> (49) 173661 1737 1738> <NAME> (49) 1739styrene 1740 1741> <SOL> (49) 1742-2.82 1743 1744> <SOL_classification> (49) 1745(B) medium 1746 1747> <smiles> (49) 1748c1ccccc1C=C 1749 1750$$$$ 1751biphenyl 1752 RDKit 2D 1753 1754 12 13 0 0 0 0 0 0 0 0999 V2000 1755 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1756 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1757 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1758 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1759 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1760 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1761 0.0000 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1762 -1.2978 -3.7529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1763 -1.2955 -5.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1764 0.0048 -6.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1765 1.3026 -5.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1766 1.3002 -3.7488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1767 1 2 2 0 1768 2 3 1 0 1769 3 4 2 0 1770 4 5 1 0 1771 5 6 2 0 1772 6 1 1 0 1773 6 7 1 0 1774 7 8 2 0 1775 8 9 1 0 1776 9 10 2 0 1777 10 11 1 0 1778 11 12 2 0 1779 12 7 1 0 1780M END 1781> <ID> (50) 178262 1783 1784> <NAME> (50) 1785biphenyl 1786 1787> <SOL> (50) 1788-4.31 1789 1790> <SOL_classification> (50) 1791(A) low 1792 1793> <smiles> (50) 1794c1ccccc1c2ccccc2 1795 1796$$$$ 1797diphenylmethane 1798 RDKit 2D 1799 1800 13 14 0 0 0 0 0 0 0 0999 V2000 1801 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1802 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1803 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1804 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1805 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1806 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1807 0.0031 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1808 1.3039 -3.7494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1809 1.3092 -5.2494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1810 2.6108 -5.9949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1811 3.9073 -5.2404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1812 3.9021 -3.7404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1813 2.6004 -2.9949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1814 1 2 2 0 1815 2 3 1 0 1816 3 4 2 0 1817 4 5 1 0 1818 5 6 2 0 1819 6 1 1 0 1820 6 7 1 0 1821 7 8 1 0 1822 8 9 2 0 1823 9 10 1 0 1824 10 11 2 0 1825 11 12 1 0 1826 12 13 2 0 1827 13 8 1 0 1828M END 1829> <ID> (51) 183063 1831 1832> <NAME> (51) 1833diphenylmethane 1834 1835> <SOL> (51) 1836-4.17 1837 1838> <SOL_classification> (51) 1839(A) low 1840 1841> <smiles> (51) 1842c1ccccc1Cc2ccccc2 1843 1844$$$$ 1845fluorene 1846 RDKit 2D 1847 1848 13 15 0 0 0 0 0 0 0 0999 V2000 1849 1.2274 -0.6045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1850 1.2274 0.8244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1851 -1.2274 0.8244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1852 -1.2274 -0.6045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1853 -2.4915 -1.3190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1854 -3.7006 -0.6045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1855 -3.7006 0.8244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1856 -2.4915 1.5389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1857 2.4732 1.5389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1858 3.7372 0.8244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1859 3.7372 -0.6045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1860 2.4732 -1.3190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1861 0.0000 -1.3190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1862 1 2 2 0 1863 2 3 1 0 1864 3 4 1 0 1865 4 5 2 0 1866 5 6 1 0 1867 6 7 2 0 1868 3 8 2 0 1869 8 7 1 0 1870 2 9 1 0 1871 9 10 2 0 1872 10 11 1 0 1873 1 12 1 0 1874 12 11 2 0 1875 1 13 1 0 1876 13 4 1 0 1877M END 1878> <ID> (52) 187964 1880 1881> <NAME> (52) 1882fluorene 1883 1884> <SOL> (52) 1885-4.91 1886 1887> <SOL_classification> (52) 1888(A) low 1889 1890> <smiles> (52) 1891c(c(c(c1ccc2)c2)ccc3)(c3)C1 1892 1893$$$$ 18941-methylfluorene 1895 RDKit 2D 1896 1897 14 16 0 0 0 0 0 0 0 0999 V2000 1898 -3.7006 -0.6045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1899 -3.7006 0.8244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1900 -2.4915 1.5389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1901 -1.2274 0.8244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1902 1.2274 0.8244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1903 2.4732 1.5389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1904 3.7372 0.8244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1905 3.7372 -0.6045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1906 2.4732 -1.3190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1907 1.2274 -0.6045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1908 0.0000 -1.3190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1909 -1.2274 -0.6045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1910 -2.4915 -1.3190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1911 -2.5030 -2.5190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1912 1 2 2 0 1913 2 3 1 0 1914 3 4 2 0 1915 4 5 1 0 1916 5 6 2 0 1917 6 7 1 0 1918 7 8 2 0 1919 8 9 1 0 1920 9 10 2 0 1921 10 5 1 0 1922 10 11 1 0 1923 11 12 1 0 1924 12 4 1 0 1925 12 13 2 0 1926 13 1 1 0 1927 13 14 1 0 1928M END 1929> <ID> (53) 193066 1931 1932> <NAME> (53) 19331-methylfluorene 1934 1935> <SOL> (53) 1936-5.22 1937 1938> <SOL_classification> (53) 1939(A) low 1940 1941> <smiles> (53) 1942c1ccc2c3ccccc3Cc2c1C 1943 1944$$$$ 1945naphthalene 1946 RDKit 2D 1947 1948 10 11 0 0 0 0 0 0 0 0999 V2000 1949 -2.6111 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1950 -2.6111 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1951 -1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1952 0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1953 1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1954 2.5929 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1955 2.5929 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1956 1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1957 0.0000 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1958 -1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1959 1 2 2 0 1960 2 3 1 0 1961 3 4 2 0 1962 4 5 1 0 1963 5 6 2 0 1964 6 7 1 0 1965 7 8 2 0 1966 8 9 1 0 1967 9 4 1 0 1968 9 10 2 0 1969 10 1 1 0 1970M END 1971> <ID> (54) 197267 1973 1974> <NAME> (54) 1975naphthalene 1976 1977> <SOL> (54) 1978-3.6 1979 1980> <SOL_classification> (54) 1981(A) low 1982 1983> <smiles> (54) 1984c1ccc2ccccc2c1 1985 1986$$$$ 19872-methylnaphthalene 1988 RDKit 2D 1989 1990 11 12 0 0 0 0 0 0 0 0999 V2000 1991 -3.6486 1.3517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1992 -2.6111 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1993 -2.6111 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1994 -1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1995 0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1996 1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1997 2.5929 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1998 2.5929 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1999 1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2000 0.0000 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2001 -1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2002 1 2 1 0 2003 2 3 2 0 2004 3 4 1 0 2005 4 5 2 0 2006 5 6 1 0 2007 6 7 2 0 2008 7 8 1 0 2009 8 9 2 0 2010 9 10 1 0 2011 10 5 1 0 2012 10 11 2 0 2013 11 2 1 0 2014M END 2015> <ID> (55) 201668 2017 2018> <NAME> (55) 20192-methylnaphthalene 2020 2021> <SOL> (55) 2022-3.77 2023 2024> <SOL_classification> (55) 2025(A) low 2026 2027> <smiles> (55) 2028Cc1ccc2ccccc2c1 2029 2030$$$$ 20311-methylnaphthalene 2032 RDKit 2D 2033 2034 11 12 0 0 0 0 0 0 0 0999 V2000 2035 -2.6111 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2036 -2.6111 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2037 -1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2038 0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2039 1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2040 2.5929 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2041 2.5929 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2042 1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2043 0.0000 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2044 -1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2045 -1.2928 2.6973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2046 1 2 2 0 2047 2 3 1 0 2048 3 4 2 0 2049 4 5 1 0 2050 5 6 2 0 2051 6 7 1 0 2052 7 8 2 0 2053 8 9 1 0 2054 9 4 1 0 2055 9 10 2 0 2056 10 1 1 0 2057 10 11 1 0 2058M END 2059> <ID> (56) 206069 2061 2062> <NAME> (56) 20631-methylnaphthalene 2064 2065> <SOL> (56) 2066-3.7 2067 2068> <SOL_classification> (56) 2069(A) low 2070 2071> <smiles> (56) 2072c1ccc2ccccc2c1C 2073 2074$$$$ 20752-ethylnaphthalene 2076 RDKit 2D 2077 2078 12 13 0 0 0 0 0 0 0 0999 V2000 2079 -3.9072 2.7019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2080 -3.9091 1.5019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2081 -2.6111 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2082 -2.6111 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2083 -1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2084 0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2085 1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2086 2.5929 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2087 2.5929 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2088 1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2089 0.0000 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2090 -1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2091 1 2 1 0 2092 2 3 1 0 2093 3 4 2 0 2094 4 5 1 0 2095 5 6 2 0 2096 6 7 1 0 2097 7 8 2 0 2098 8 9 1 0 2099 9 10 2 0 2100 10 11 1 0 2101 11 6 1 0 2102 11 12 2 0 2103 12 3 1 0 2104M END 2105> <ID> (57) 210671 2107 2108> <NAME> (57) 21092-ethylnaphthalene 2110 2111> <SOL> (57) 2112-4.29 2113 2114> <SOL_classification> (57) 2115(A) low 2116 2117> <smiles> (57) 2118CCc1ccc2ccccc2c1 2119 2120$$$$ 21211,5-dimethylnaphthalene 2122 RDKit 2D 2123 2124 12 13 0 0 0 0 0 0 0 0999 V2000 2125 -2.6111 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2126 -2.6111 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2127 -1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2128 0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2129 1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2130 1.2964 -2.6973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2131 2.5929 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2132 2.5929 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2133 1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2134 0.0000 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2135 -1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2136 -1.2928 2.6973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2137 1 2 2 0 2138 2 3 1 0 2139 3 4 2 0 2140 4 5 1 0 2141 5 6 1 0 2142 5 7 2 0 2143 7 8 1 0 2144 8 9 2 0 2145 9 10 1 0 2146 10 4 1 0 2147 10 11 2 0 2148 11 1 1 0 2149 11 12 1 0 2150M END 2151> <ID> (58) 215272 2153 2154> <NAME> (58) 21551,5-dimethylnaphthalene 2156 2157> <SOL> (58) 2158-4.74 2159 2160> <SOL_classification> (58) 2161(A) low 2162 2163> <smiles> (58) 2164c1ccc2c(C)cccc2c1C 2165 2166$$$$ 21672,3-dimethylnaphthalene 2168 RDKit 2D 2169 2170 12 13 0 0 0 0 0 0 0 0999 V2000 2171 -3.6486 1.3517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2172 -2.6111 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2173 -2.6111 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2174 -3.6486 -1.3517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2175 -1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2176 0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2177 1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2178 2.5929 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2179 2.5929 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2180 1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2181 0.0000 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2182 -1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2183 1 2 1 0 2184 2 3 2 0 2185 3 4 1 0 2186 3 5 1 0 2187 5 6 2 0 2188 6 7 1 0 2189 7 8 2 0 2190 8 9 1 0 2191 9 10 2 0 2192 10 11 1 0 2193 11 6 1 0 2194 11 12 2 0 2195 12 2 1 0 2196M END 2197> <ID> (59) 219873 2199 2200> <NAME> (59) 22012,3-dimethylnaphthalene 2202 2203> <SOL> (59) 2204-4.72 2205 2206> <SOL_classification> (59) 2207(A) low 2208 2209> <smiles> (59) 2210Cc1c(C)cc2ccccc2c1 2211 2212$$$$ 2213acenaphthylene 2214 RDKit 2D 2215 2216 12 14 0 0 0 0 0 0 0 0999 V2000 2217 -2.5371 0.2373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2218 -2.5371 -1.2229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2219 -1.2594 -1.9530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2220 0.0000 -1.2229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2221 1.2777 -1.9530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2222 2.5553 -1.2229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2223 2.5553 0.2373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2224 1.2777 0.9674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2225 0.0000 0.2373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2226 -1.2594 0.9674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2227 -0.9674 2.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2228 0.8944 2.4276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2229 1 2 2 0 2230 2 3 1 0 2231 3 4 2 0 2232 4 5 1 0 2233 5 6 2 0 2234 6 7 1 0 2235 7 8 2 0 2236 8 9 1 0 2237 9 4 1 0 2238 9 10 2 0 2239 10 1 1 0 2240 10 11 1 0 2241 11 12 2 3 2242 12 8 1 0 2243M END 2244> <ID> (60) 224574 2246 2247> <NAME> (60) 2248acenaphthylene 2249 2250> <SOL> (60) 2251-3.96 2252 2253> <SOL_classification> (60) 2254(A) low 2255 2256> <smiles> (60) 2257c1ccc2cccc3c2c1C=C3 2258 2259$$$$ 22601,4-dimethylnaphthalene 2261 RDKit 2D 2262 2263 12 13 0 0 0 0 0 0 0 0999 V2000 2264 -2.6111 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2265 -2.6111 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2266 -1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2267 -1.2928 -2.6973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2268 0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2269 1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2270 2.5929 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2271 2.5929 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2272 1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2273 0.0000 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2274 -1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2275 -1.2928 2.6973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2276 1 2 2 0 2277 2 3 1 0 2278 3 4 1 0 2279 3 5 2 0 2280 5 6 1 0 2281 6 7 2 0 2282 7 8 1 0 2283 8 9 2 0 2284 9 10 1 0 2285 10 5 1 0 2286 10 11 2 0 2287 11 1 1 0 2288 11 12 1 0 2289M END 2290> <ID> (61) 229176 2292 2293> <NAME> (61) 22941,4-dimethylnaphthalene 2295 2296> <SOL> (61) 2297-4.14 2298 2299> <SOL_classification> (61) 2300(A) low 2301 2302> <smiles> (61) 2303c1cc(C)c2ccccc2c1C 2304 2305$$$$ 23062,6-dimethylnaphthalene 2307 RDKit 2D 2308 2309 12 13 0 0 0 0 0 0 0 0999 V2000 2310 -3.6486 1.3517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2311 -2.6111 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2312 -2.6111 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2313 -1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2314 0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2315 1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2316 2.5929 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2317 3.6321 -1.3486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2318 2.5929 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2319 1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2320 0.0000 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2321 -1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2322 1 2 1 0 2323 2 3 2 0 2324 3 4 1 0 2325 4 5 2 0 2326 5 6 1 0 2327 6 7 2 0 2328 7 8 1 0 2329 7 9 1 0 2330 9 10 2 0 2331 10 11 1 0 2332 11 5 1 0 2333 11 12 2 0 2334 12 2 1 0 2335M END 2336> <ID> (62) 233777 2338 2339> <NAME> (62) 23402,6-dimethylnaphthalene 2341 2342> <SOL> (62) 2343-4.89 2344 2345> <SOL_classification> (62) 2346(A) low 2347 2348> <smiles> (62) 2349Cc1ccc2cc(C)ccc2c1 2350 2351$$$$ 2352acenaphthene 2353 RDKit 2D 2354 2355 12 14 0 0 0 0 0 0 0 0999 V2000 2356 -2.5371 0.2373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2357 -2.5371 -1.2229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2358 -1.2594 -1.9530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2359 0.0000 -1.2229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2360 1.2777 -1.9530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2361 2.5553 -1.2229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2362 2.5553 0.2373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2363 1.2777 0.9674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2364 0.0000 0.2373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2365 -1.2594 0.9674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2366 -0.9674 2.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2367 0.8944 2.4276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2368 1 2 2 0 2369 2 3 1 0 2370 3 4 2 0 2371 4 5 1 0 2372 5 6 2 0 2373 6 7 1 0 2374 7 8 2 0 2375 8 9 1 0 2376 9 4 1 0 2377 9 10 2 0 2378 10 1 1 0 2379 10 11 1 0 2380 11 12 1 0 2381 12 8 1 0 2382M END 2383> <ID> (63) 238478 2385 2386> <NAME> (63) 2387acenaphthene 2388 2389> <SOL> (63) 2390-4.63 2391 2392> <SOL_classification> (63) 2393(A) low 2394 2395> <smiles> (63) 2396c1ccc2cccc3c2c1CC3 2397 2398$$$$ 23991,4,5-trimethylnaphthalene 2400 RDKit 2D 2401 2402 13 14 0 0 0 0 0 0 0 0999 V2000 2403 -2.6111 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2404 -2.6111 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2405 -1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2406 -1.2928 -2.6973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2407 0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2408 1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2409 1.2964 -2.6973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2410 2.5929 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2411 2.5929 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2412 1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2413 0.0000 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2414 -1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2415 -1.2928 2.6973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2416 1 2 2 0 2417 2 3 1 0 2418 3 4 1 0 2419 3 5 2 0 2420 5 6 1 0 2421 6 7 1 0 2422 6 8 2 0 2423 8 9 1 0 2424 9 10 2 0 2425 10 11 1 0 2426 11 5 1 0 2427 11 12 2 0 2428 12 1 1 0 2429 12 13 1 0 2430M END 2431> <ID> (64) 243279 2433 2434> <NAME> (64) 24351,4,5-trimethylnaphthalene 2436 2437> <SOL> (64) 2438-4.92 2439 2440> <SOL_classification> (64) 2441(A) low 2442 2443> <smiles> (64) 2444c1cc(C)c2c(C)cccc2c1C 2445 2446$$$$ 2447phenantherene 2448 RDKit 2D 2449 2450 14 16 0 0 0 0 0 0 0 0999 V2000 2451 1.7503 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2452 0.4558 0.6928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2453 -0.8205 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2454 -0.8205 -1.5498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2455 0.4558 -2.2973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2456 -2.1332 -2.2973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2457 -3.4277 -1.5498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2458 -3.4277 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2459 -2.1332 0.6928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2460 0.4558 2.1879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2461 1.7503 2.9537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2462 3.0631 2.1879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2463 1.7503 -1.5498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2464 3.0631 0.6928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2465 1 2 1 0 2466 2 3 2 0 2467 3 4 1 0 2468 4 5 2 0 2469 4 6 1 0 2470 6 7 2 0 2471 7 8 1 0 2472 3 9 1 0 2473 9 8 2 0 2474 2 10 1 0 2475 10 11 2 0 2476 11 12 1 0 2477 1 13 2 0 2478 13 5 1 0 2479 1 14 1 0 2480 14 12 2 0 2481M END 2482> <ID> (65) 248381 2484 2485> <NAME> (65) 2486phenantherene 2487 2488> <SOL> (65) 2489-5.26 2490 2491> <SOL_classification> (65) 2492(A) low 2493 2494> <smiles> (65) 2495c(c(c(c(c1)ccc2)c2)ccc3)(c1)c3 2496 2497$$$$ 24989-methylanthracene 2499 RDKit 2D 2500 2501 15 17 0 0 0 0 0 0 0 0999 V2000 2502 1.2806 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2503 1.2806 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2504 0.0000 -1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2505 -1.2989 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2506 -1.2989 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2507 -2.5978 1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2508 -3.8968 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2509 -3.8968 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2510 -2.5978 -1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2511 0.0037 -2.7002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2512 2.5978 -1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2513 3.8968 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2514 3.8968 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2515 2.5978 1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2516 0.0000 1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2517 1 2 1 0 2518 2 3 2 0 2519 3 4 1 0 2520 4 5 2 0 2521 5 6 1 0 2522 6 7 2 0 2523 7 8 1 0 2524 4 9 1 0 2525 9 8 2 0 2526 3 10 1 0 2527 2 11 1 0 2528 11 12 2 0 2529 12 13 1 0 2530 1 14 1 0 2531 14 13 2 0 2532 1 15 2 0 2533 15 5 1 0 2534M END 2535> <ID> (66) 253682 2537 2538> <NAME> (66) 25399-methylanthracene 2540 2541> <SOL> (66) 2542-5.89 2543 2544> <SOL_classification> (66) 2545(A) low 2546 2547> <smiles> (66) 2548c(c(c(c(c1ccc2)c2)C)ccc3)(c3)c1 2549 2550$$$$ 25512-methylanthracene 2552 RDKit 2D 2553 2554 15 17 0 0 0 0 0 0 0 0999 V2000 2555 -4.9360 1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2556 -3.8968 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2557 -2.5978 1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2558 -1.2989 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2559 0.0000 1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2560 1.2806 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2561 2.5978 1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2562 3.8968 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2563 3.8968 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2564 2.5978 -1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2565 1.2806 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2566 0.0000 -1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2567 -1.2989 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2568 -2.5978 -1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2569 -3.8968 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2570 1 2 1 0 2571 2 3 2 0 2572 3 4 1 0 2573 4 5 2 0 2574 5 6 1 0 2575 6 7 2 0 2576 7 8 1 0 2577 8 9 2 0 2578 9 10 1 0 2579 10 11 2 0 2580 11 6 1 0 2581 11 12 1 0 2582 12 13 2 0 2583 13 4 1 0 2584 13 14 1 0 2585 14 15 2 0 2586 15 2 1 0 2587M END 2588> <ID> (67) 258983 2590 2591> <NAME> (67) 25922-methylanthracene 2593 2594> <SOL> (67) 2595-6.96 2596 2597> <SOL_classification> (67) 2598(A) low 2599 2600> <smiles> (67) 2601Cc1cc2cc3ccccc3cc2cc1 2602 2603$$$$ 2604pyrene 2605 RDKit 2D 2606 2607 16 19 0 0 0 0 0 0 0 0999 V2000 2608 0.6052 0.5296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2609 -0.8322 0.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2610 -1.8409 1.2861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2611 -1.3870 2.7235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2612 0.0504 3.1017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2613 -3.3035 0.9078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2614 -3.7574 -0.5043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2615 -2.7487 -1.6391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2616 -1.2861 -1.2609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2617 0.0000 -2.3956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2618 1.2104 -2.0174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2619 1.1096 1.9670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2620 2.5722 2.3452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2621 3.5809 1.2104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2622 3.1270 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2623 1.6643 -0.5800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2624 1 2 2 0 2625 2 3 1 0 2626 3 4 2 0 2627 4 5 1 0 2628 3 6 1 0 2629 6 7 2 0 2630 7 8 1 0 2631 2 9 1 0 2632 9 8 2 0 2633 9 10 1 0 2634 10 11 2 0 2635 1 12 1 0 2636 12 5 2 0 2637 12 13 1 0 2638 13 14 2 0 2639 14 15 1 0 2640 1 16 1 0 2641 16 11 1 0 2642 16 15 2 0 2643M END 2644> <ID> (68) 264584 2646 2647> <NAME> (68) 2648pyrene 2649 2650> <SOL> (68) 2651-6.19 2652 2653> <SOL_classification> (68) 2654(A) low 2655 2656> <smiles> (68) 2657c(c(c(cc1)ccc2)c2cc3)(c1ccc4)c34 2658 2659$$$$ 2660fluoranthene 2661 RDKit 2D 2662 2663 16 19 0 0 0 0 0 0 0 0999 V2000 2664 1.1095 -0.5221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2665 2.5585 -0.8224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2666 3.0153 -2.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2667 2.0233 -3.3156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2668 0.0392 -2.8718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2669 3.5636 0.2480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2670 3.0937 1.6447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2671 1.6578 1.9841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2672 0.0000 -1.3706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2673 -1.2531 -0.4569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2674 -0.7832 0.8615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2675 -1.7753 1.9841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2676 -3.2372 1.6839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2677 -3.6811 0.3133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2678 -2.6890 -0.7702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2679 0.6527 0.8615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2680 1 2 1 0 2681 2 3 2 0 2682 3 4 1 0 2683 4 5 2 0 2684 2 6 1 0 2685 6 7 2 0 2686 7 8 1 0 2687 1 9 2 0 2688 9 5 1 0 2689 9 10 1 0 2690 10 11 2 0 2691 11 12 1 0 2692 12 13 2 0 2693 13 14 1 0 2694 10 15 1 0 2695 15 14 2 0 2696 1 16 1 0 2697 16 8 2 0 2698 16 11 1 0 2699M END 2700> <ID> (69) 270186 2702 2703> <NAME> (69) 2704fluoranthene 2705 2706> <SOL> (69) 2707-6 2708 2709> <SOL_classification> (69) 2710(A) low 2711 2712> <smiles> (69) 2713c(c(ccc1)ccc2)(c1c(c3ccc4)c4)c23 2714 2715$$$$ 27161,2,3,6,7,8-hexahydropyrene 2717 RDKit 2D 2718 2719 16 19 0 0 0 0 0 0 0 0999 V2000 2720 -1.3870 2.7235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2721 -1.8409 1.2861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2722 -3.3035 0.9078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2723 -3.7574 -0.5043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2724 -0.8322 0.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2725 -1.2861 -1.2609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2726 -2.7487 -1.6391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2727 0.0000 -2.3956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2728 1.2104 -2.0174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2729 1.6643 -0.5800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2730 3.1270 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2731 3.5809 1.2104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2732 0.6052 0.5296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2733 1.1096 1.9670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2734 2.5722 2.3452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2735 0.0504 3.1017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2736 1 2 2 0 2737 2 3 1 0 2738 3 4 1 0 2739 2 5 1 0 2740 5 6 2 0 2741 6 7 1 0 2742 7 4 1 0 2743 6 8 1 0 2744 8 9 2 0 2745 9 10 1 0 2746 10 11 1 0 2747 11 12 1 0 2748 10 13 2 0 2749 13 5 1 0 2750 13 14 1 0 2751 14 15 1 0 2752 15 12 1 0 2753 14 16 2 0 2754 16 1 1 0 2755M END 2756> <ID> (70) 275787 2758 2759> <NAME> (70) 27601,2,3,6,7,8-hexahydropyrene 2761 2762> <SOL> (70) 2763-5.96 2764 2765> <SOL_classification> (70) 2766(A) low 2767 2768> <smiles> (70) 2769c1c(CC3)c2c(C3)ccc(CC4)c2c(C4)c1 2770 2771$$$$ 2772benzo(a)fluorene 2773 RDKit 2D 2774 2775 17 20 0 0 0 0 0 0 0 0999 V2000 2776 -1.0690 -1.3585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2777 -2.2938 -0.4677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2778 -3.7636 -0.8240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2779 -4.8103 0.2672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2780 -4.3426 1.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2781 -2.8728 2.0488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2782 -1.8484 0.9353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2783 -0.3340 0.9353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2784 0.6236 2.0488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2785 2.0934 1.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2786 2.4942 0.2895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2787 4.0754 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2788 4.5431 -1.4253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2789 3.5632 -2.4942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2790 2.0934 -2.2270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2791 1.5812 -0.7794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2792 0.0891 -0.4677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2793 1 2 1 0 2794 2 3 2 0 2795 3 4 1 0 2796 4 5 2 0 2797 5 6 1 0 2798 6 7 2 0 2799 7 2 1 0 2800 7 8 1 0 2801 8 9 2 0 2802 9 10 1 0 2803 10 11 2 0 2804 11 12 1 0 2805 12 13 2 0 2806 13 14 1 0 2807 14 15 2 0 2808 15 16 1 0 2809 16 11 1 0 2810 16 17 2 0 2811 17 1 1 0 2812 17 8 1 0 2813M END 2814> <ID> (71) 281588 2816 2817> <NAME> (71) 2818benzo(a)fluorene 2819 2820> <SOL> (71) 2821-6.68 2822 2823> <SOL_classification> (71) 2824(A) low 2825 2826> <smiles> (71) 2827C3c1ccccc1c4ccc2ccccc2c34 2828 2829$$$$ 2830benzo(b)fluorene 2831 RDKit 2D 2832 2833 17 20 0 0 0 0 0 0 0 0999 V2000 2834 -3.7800 0.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2835 -3.7800 1.8600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2836 -2.5200 2.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2837 -1.2800 1.8600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2838 1.2600 1.8600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2839 2.5200 2.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2840 3.8000 1.8600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2841 5.0500 2.5700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2842 6.3600 1.8600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2843 6.3600 0.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2844 5.0500 -0.3600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2845 3.8000 0.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2846 2.5200 -0.3300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2847 1.2600 0.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2848 0.0000 -0.3300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2849 -1.2800 0.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2850 -2.5200 -0.3300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2851 1 2 2 0 2852 2 3 1 0 2853 3 4 2 0 2854 4 5 1 0 2855 5 6 2 0 2856 6 7 1 0 2857 7 8 2 0 2858 8 9 1 0 2859 9 10 2 0 2860 10 11 1 0 2861 11 12 2 0 2862 12 7 1 0 2863 12 13 1 0 2864 13 14 2 0 2865 14 5 1 0 2866 14 15 1 0 2867 15 16 1 0 2868 16 4 1 0 2869 16 17 2 0 2870 17 1 1 0 2871M END 2872> <ID> (72) 287389 2874 2875> <NAME> (72) 2876benzo(b)fluorene 2877 2878> <SOL> (72) 2879-8.04 2880 2881> <SOL_classification> (72) 2882(A) low 2883 2884> <smiles> (72) 2885c1ccc2c3cc4ccccc4cc3Cc2c1 2886 2887$$$$ 2888triphenylene 2889 RDKit 2D 2890 2891 18 21 0 0 0 0 0 0 0 0999 V2000 2892 2.1642 1.2600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2893 1.4231 2.5497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2894 0.0000 2.5497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2895 -0.7857 1.2600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2896 -2.2977 1.2600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2897 -3.0240 2.5497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2898 -4.5509 2.5497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2899 -5.2920 1.2600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2900 -4.5509 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2901 -3.0240 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2902 -2.2977 -1.3045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2903 -3.0240 -2.6090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2904 -2.3273 -3.8838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2905 -0.5485 -3.9876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2906 0.0000 -2.6386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2907 -0.7857 -1.3045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2908 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2909 1.4231 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2910 1 2 2 0 2911 2 3 1 0 2912 3 4 2 0 2913 4 5 1 0 2914 5 6 2 0 2915 6 7 1 0 2916 7 8 2 0 2917 8 9 1 0 2918 9 10 2 0 2919 10 5 1 0 2920 10 11 1 0 2921 11 12 2 0 2922 12 13 1 0 2923 13 14 2 0 2924 14 15 1 0 2925 15 16 2 0 2926 16 11 1 0 2927 16 17 1 0 2928 17 4 1 0 2929 17 18 2 0 2930 18 1 1 0 2931M END 2932> <ID> (73) 293391 2934 2935> <NAME> (73) 2936triphenylene 2937 2938> <SOL> (73) 2939-6.74 2940 2941> <SOL_classification> (73) 2942(A) low 2943 2944> <smiles> (73) 2945c1ccc2c3ccccc3c4ccccc4c2c1 2946 2947$$$$ 2948benzo(a)pyrene 2949 RDKit 2D 2950 2951 20 24 0 0 0 0 0 0 0 0999 V2000 2952 -1.4540 -0.9607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2953 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2954 0.0000 1.2463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2955 -1.4540 1.9732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2956 -2.8041 1.2463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2957 1.0645 1.9732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2958 2.3627 1.2463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2959 2.3627 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2960 1.0645 -0.9607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2961 1.0645 -2.4406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2962 0.0000 -3.2195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2963 -1.4540 -2.4406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2964 -2.8041 -3.2195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2965 -4.1022 -2.4406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2966 -4.1022 -0.9607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2967 -5.4004 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2968 -6.7246 -0.9607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2969 -6.7246 -2.4406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2970 -5.4004 -3.2195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2971 -2.8041 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2972 1 2 2 0 2973 2 3 1 0 2974 3 4 2 0 2975 4 5 1 0 2976 3 6 1 0 2977 6 7 2 0 2978 7 8 1 0 2979 2 9 1 0 2980 9 8 2 0 2981 9 10 1 0 2982 10 11 2 0 2983 1 12 1 0 2984 12 11 1 0 2985 12 13 2 0 2986 13 14 1 0 2987 14 15 2 0 2988 15 16 1 0 2989 16 17 2 0 2990 17 18 1 0 2991 14 19 1 0 2992 19 18 2 0 2993 1 20 1 0 2994 20 5 2 0 2995 20 15 1 0 2996M END 2997> <ID> (74) 299892 2999 3000> <NAME> (74) 3001benzo(a)pyrene 3002 3003> <SOL> (74) 3004-8.19 3005 3006> <SOL_classification> (74) 3007(A) low 3008 3009> <smiles> (74) 3010c(c(c(cc1)ccc2)c2cc3)(c3cc(c4ccc5)c5)c14 3011 3012$$$$ 30137,12-dimethylbenz(a)anthracene 3014 RDKit 2D 3015 3016 20 23 0 0 0 0 0 0 0 0999 V2000 3017 0.1872 -1.0295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3018 0.1872 0.3744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3019 1.4975 1.1231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3020 2.8078 0.3744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3021 2.8078 -1.0295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3022 4.0947 1.1231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3023 4.0947 2.6206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3024 2.8078 3.3928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3025 1.4975 2.6206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3026 -1.0997 1.1699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3027 -2.4334 0.4212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3028 -2.4334 -1.0997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3029 -3.7203 -1.8485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3030 -5.0306 -1.0295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3031 -5.0306 0.3744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3032 -3.7203 1.1699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3033 -1.0744 2.3697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3034 -1.0997 -1.8485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3035 -1.0666 -3.0480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3036 1.4975 -1.8485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3037 1 2 1 0 3038 2 3 2 0 3039 3 4 1 0 3040 4 5 2 0 3041 4 6 1 0 3042 6 7 2 0 3043 7 8 1 0 3044 3 9 1 0 3045 9 8 2 0 3046 2 10 1 0 3047 10 11 2 0 3048 11 12 1 0 3049 12 13 1 0 3050 13 14 2 0 3051 14 15 1 0 3052 11 16 1 0 3053 16 15 2 0 3054 10 17 1 0 3055 1 18 1 0 3056 18 12 2 0 3057 18 19 1 0 3058 1 20 2 0 3059 20 5 1 0 3060M END 3061> <ID> (75) 306293 3063 3064> <NAME> (75) 30657,12-dimethylbenz(a)anthracene 3066 3067> <SOL> (75) 3068-7.02 3069 3070> <SOL_classification> (75) 3071(A) low 3072 3073> <smiles> (75) 3074c(c(c(c(c1)ccc2)c2)c(c(c3ccc4)c4)C)(c3C)c1 3075 3076$$$$ 3077benzo(e)pyrene 3078 RDKit 2D 3079 3080 20 24 0 0 0 0 0 0 0 0999 V2000 3081 0.7214 -4.8311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3082 -0.7870 -4.7874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3083 -1.5302 -3.4758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3084 -0.7651 -2.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3085 0.7214 -2.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3086 1.4428 -3.5195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3087 1.4865 -0.9181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3088 3.0604 -0.8526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3089 3.8256 0.4372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3090 2.9511 1.6395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3091 1.5084 1.6832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3092 0.7651 2.9949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3093 -0.7433 2.9949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3094 -1.5084 1.7051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3095 -2.8418 1.7488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3096 -3.8474 0.4372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3097 -2.9074 -0.8526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3098 -1.5084 -0.8963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3099 -0.7433 0.3935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3100 0.7433 0.3716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3101 1 2 2 0 3102 2 3 1 0 3103 3 4 2 0 3104 4 5 1 0 3105 5 6 2 0 3106 6 1 1 0 3107 5 7 1 0 3108 7 8 2 0 3109 8 9 1 0 3110 9 10 2 0 3111 10 11 1 0 3112 11 12 2 0 3113 12 13 1 0 3114 13 14 2 0 3115 14 15 1 0 3116 15 16 2 0 3117 16 17 1 0 3118 17 18 2 0 3119 18 4 1 0 3120 18 19 1 0 3121 19 14 1 0 3122 19 20 2 0 3123 20 7 1 0 3124 20 11 1 0 3125M END 3126> <ID> (76) 312794 3128 3129> <NAME> (76) 3130benzo(e)pyrene 3131 3132> <SOL> (76) 3133-7.8 3134 3135> <SOL_classification> (76) 3136(A) low 3137 3138> <smiles> (76) 3139c1ccc2c(c1)c4cccc5ccc3cccc2c3c45 3140 3141$$$$ 3142perylene 3143 RDKit 2D 3144 3145 20 24 0 0 0 0 0 0 0 0999 V2000 3146 -1.5300 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3147 -3.0800 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3148 -3.8500 -1.3300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3149 -3.0800 -2.6600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3150 -1.5300 -2.6600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3151 -3.8500 1.3300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3152 -3.0800 2.6600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3153 -1.5300 2.6600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3154 -0.7600 -1.3300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3155 0.7600 -1.3300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3156 1.5300 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3157 3.0800 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3158 3.8500 -1.3300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3159 3.0800 -2.6600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3160 3.8500 1.3300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3161 3.0800 2.6600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3162 1.5300 2.6600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3163 0.7600 1.3300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3164 1.5300 -2.6600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3165 -0.7600 1.3300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3166 1 2 1 0 3167 2 3 2 0 3168 3 4 1 0 3169 4 5 2 0 3170 2 6 1 0 3171 6 7 2 0 3172 7 8 1 0 3173 1 9 2 0 3174 9 5 1 0 3175 9 10 1 0 3176 10 11 2 0 3177 11 12 1 0 3178 12 13 2 0 3179 13 14 1 0 3180 12 15 1 0 3181 15 16 2 0 3182 16 17 1 0 3183 11 18 1 0 3184 18 17 2 0 3185 10 19 1 0 3186 19 14 2 0 3187 1 20 1 0 3188 20 8 2 0 3189 20 18 1 0 3190M END 3191> <ID> (77) 319296 3193 3194> <NAME> (77) 3195perylene 3196 3197> <SOL> (77) 3198-8.8 3199 3200> <SOL_classification> (77) 3201(A) low 3202 3203> <smiles> (77) 3204c(c(ccc1)ccc2)(c1c(c(c(cc3)ccc4)c45)c3)c25 3205 3206$$$$ 3207benzo(ghi)perylene 3208 RDKit 2D 3209 3210 22 27 0 0 0 0 0 0 0 0999 V2000 3211 0.1800 -1.8400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3212 0.1800 -3.3900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3213 -1.1200 -4.1700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3214 -2.4800 -3.3900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3215 -2.4800 -1.8400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3216 -3.8200 -1.0700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3217 -3.8200 0.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3218 -2.4800 1.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3219 -2.4800 2.7600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3220 -1.1200 3.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3221 0.1800 2.7600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3222 1.5100 3.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3223 2.8400 2.7600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3224 2.8400 1.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3225 4.1800 0.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3226 4.1800 -1.0700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3227 2.8400 -1.8400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3228 1.5100 -1.0700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3229 1.5100 0.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3230 0.1800 1.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3231 -1.1200 0.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3232 -1.1200 -1.0700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3233 1 2 2 0 3234 2 3 1 0 3235 3 4 2 0 3236 4 5 1 0 3237 5 6 2 0 3238 6 7 1 0 3239 7 8 2 0 3240 8 9 1 0 3241 9 10 2 0 3242 10 11 1 0 3243 11 12 1 0 3244 12 13 2 0 3245 13 14 1 0 3246 14 15 1 0 3247 15 16 2 0 3248 16 17 1 0 3249 17 18 2 0 3250 18 1 1 0 3251 18 19 1 0 3252 19 14 2 0 3253 19 20 1 0 3254 20 11 2 0 3255 20 21 1 0 3256 21 8 1 0 3257 21 22 2 0 3258 22 1 1 0 3259 22 5 1 0 3260M END 3261> <ID> (78) 326297 3263 3264> <NAME> (78) 3265benzo(ghi)perylene 3266 3267> <SOL> (78) 3268-9.03 3269 3270> <SOL_classification> (78) 3271(A) low 3272 3273> <smiles> (78) 3274c16cccc2ccc3ccc4ccc5cccc6c5c4c3c12 3275 3276$$$$ 3277carbazole 3278 RDKit 2D 3279 3280 13 15 0 0 0 0 0 0 0 0999 V2000 3281 0.0000 -1.3190 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3282 1.2274 -0.6045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3283 1.2274 0.8244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3284 -1.2274 0.8244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3285 -2.4915 1.5389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3286 -3.7006 0.8244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3287 -3.7006 -0.6045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3288 -2.4915 -1.3190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3289 2.4732 1.5389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3290 3.7372 0.8244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3291 3.7372 -0.6045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3292 2.4732 -1.3190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3293 -1.2274 -0.6045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3294 1 2 1 0 3295 2 3 2 0 3296 3 4 1 0 3297 4 5 1 0 3298 5 6 2 0 3299 6 7 1 0 3300 7 8 2 0 3301 3 9 1 0 3302 9 10 2 0 3303 10 11 1 0 3304 2 12 1 0 3305 12 11 2 0 3306 1 13 1 0 3307 13 4 2 0 3308 13 8 1 0 3309M END 3310> <ID> (79) 331198 3312 3313> <NAME> (79) 3314carbazole 3315 3316> <SOL> (79) 3317-4.97 3318 3319> <SOL_classification> (79) 3320(A) low 3321 3322> <smiles> (79) 3323n(H)(c(c(c1cccc2)ccc3)c3)c12 3324 3325$$$$ 3326dibenzothiophene 3327 RDKit 2D 3328 3329 13 15 0 0 0 0 0 0 0 0999 V2000 3330 0.0000 -1.3190 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3331 1.2274 -0.6045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3332 1.2274 0.8244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3333 -1.2274 0.8244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3334 -2.4915 1.5389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3335 -3.7006 0.8244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3336 -3.7006 -0.6045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3337 -2.4915 -1.3190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3338 2.4732 1.5389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3339 3.7372 0.8244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3340 3.7372 -0.6045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3341 2.4732 -1.3190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3342 -1.2274 -0.6045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3343 1 2 1 0 3344 2 3 2 0 3345 3 4 1 0 3346 4 5 1 0 3347 5 6 2 0 3348 6 7 1 0 3349 7 8 2 0 3350 3 9 1 0 3351 9 10 2 0 3352 10 11 1 0 3353 2 12 1 0 3354 12 11 2 0 3355 1 13 1 0 3356 13 4 2 0 3357 13 8 1 0 3358M END 3359> <ID> (80) 336099 3361 3362> <NAME> (80) 3363dibenzothiophene 3364 3365> <SOL> (80) 3366-4.38 3367 3368> <SOL_classification> (80) 3369(A) low 3370 3371> <smiles> (80) 3372s(c(c(c1cccc2)ccc3)c3)c12 3373 3374$$$$ 337513H-dibenzo(a,i)carbazole 3376 RDKit 2D 3377 3378 21 25 0 0 0 0 0 0 0 0999 V2000 3379 5.7900 1.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3380 4.7400 2.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3381 3.2300 1.9800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3382 2.7500 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3383 3.7900 -0.6100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3384 5.3000 -0.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3385 3.3100 -2.0900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3386 1.8000 -2.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3387 0.7500 -1.2600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3388 -0.7500 -1.2600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3389 -1.8000 -2.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3390 -3.3100 -2.0900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3391 -3.7900 -0.6100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3392 -5.3000 -0.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3393 -5.7900 1.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3394 -4.7400 2.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3395 -3.2300 1.9800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3396 -2.7500 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3397 -1.2400 0.1800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3398 0.0000 1.0900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3399 1.2400 0.1800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3400 1 2 2 0 3401 2 3 1 0 3402 3 4 2 0 3403 4 5 1 0 3404 5 6 2 0 3405 6 1 1 0 3406 5 7 1 0 3407 7 8 2 0 3408 8 9 1 0 3409 9 10 1 0 3410 10 11 2 0 3411 11 12 1 0 3412 12 13 2 0 3413 13 14 1 0 3414 14 15 2 0 3415 15 16 1 0 3416 16 17 2 0 3417 17 18 1 0 3418 18 13 1 0 3419 18 19 2 0 3420 19 10 1 0 3421 19 20 1 0 3422 20 21 1 0 3423 21 4 1 0 3424 21 9 2 0 3425M END 3426> <ID> (81) 3427101 3428 3429> <NAME> (81) 343013H-dibenzo(a,i)carbazole 3431 3432> <SOL> (81) 3433-7.42 3434 3435> <SOL_classification> (81) 3436(A) low 3437 3438> <smiles> (81) 3439c1ccc4c(c1)ccc5c3ccc2ccccc2c3n(H)c45 3440 3441$$$$ 34422-aminoanthracene 3443 RDKit 2D 3444 3445 15 17 0 0 0 0 0 0 0 0999 V2000 3446 -4.9360 1.3500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3447 -3.8968 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3448 -3.8968 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3449 -2.5978 -1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3450 -1.2989 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3451 0.0000 -1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3452 1.2806 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3453 2.5978 -1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3454 3.8968 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3455 3.8968 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3456 2.5978 1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3457 1.2806 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3458 0.0000 1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3459 -1.2989 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3460 -2.5978 1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3461 1 2 1 0 3462 2 3 2 0 3463 3 4 1 0 3464 4 5 2 0 3465 5 6 1 0 3466 6 7 2 0 3467 7 8 1 0 3468 8 9 2 0 3469 9 10 1 0 3470 10 11 2 0 3471 11 12 1 0 3472 12 7 1 0 3473 12 13 2 0 3474 13 14 1 0 3475 14 5 1 0 3476 14 15 2 0 3477 15 2 1 0 3478M END 3479> <ID> (82) 3480104 3481 3482> <NAME> (82) 34832-aminoanthracene 3484 3485> <SOL> (82) 3486-5.17 3487 3488> <SOL_classification> (82) 3489(A) low 3490 3491> <smiles> (82) 3492Nc3ccc2cc1ccccc1cc2c3 3493 3494$$$$ 34952-ethylanthracene 3496 RDKit 2D 3497 3498 16 18 0 0 0 0 0 0 0 0999 V2000 3499 -3.8968 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3500 -2.5978 1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3501 -1.2989 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3502 0.0000 1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3503 1.2806 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3504 2.5978 1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3505 3.8968 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3506 5.1981 1.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3507 6.2364 0.8963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3508 3.8968 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3509 2.5978 -1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3510 1.2806 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3511 0.0000 -1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3512 -1.2989 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3513 -2.5978 -1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3514 -3.8968 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3515 1 2 2 0 3516 2 3 1 0 3517 3 4 2 0 3518 4 5 1 0 3519 5 6 2 0 3520 6 7 1 0 3521 7 8 1 0 3522 8 9 1 0 3523 7 10 2 0 3524 10 11 1 0 3525 11 12 2 0 3526 12 5 1 0 3527 12 13 1 0 3528 13 14 2 0 3529 14 3 1 0 3530 14 15 1 0 3531 15 16 2 0 3532 16 1 1 0 3533M END 3534> <ID> (83) 3535106 3536 3537> <NAME> (83) 35382-ethylanthracene 3539 3540> <SOL> (83) 3541-6.89 3542 3543> <SOL_classification> (83) 3544(A) low 3545 3546> <smiles> (83) 3547c1cc2cc3cc(CC)ccc3cc2cc1 3548 3549$$$$ 3550benzo(b)fluoranthene 3551 RDKit 2D 3552 3553 20 24 0 0 0 0 0 0 0 0999 V2000 3554 2.3700 0.1300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3555 3.7600 0.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3556 4.8800 -0.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3557 4.6300 -1.7400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3558 3.2500 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3559 2.1200 -1.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3560 0.7400 -1.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3561 -0.3600 -0.8700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3562 -2.0200 -1.0200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3563 -3.1100 -2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3564 -4.7600 -2.0200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3565 -5.3500 -0.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3566 -4.2800 0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3567 -2.6100 0.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3568 -1.2400 1.4800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3569 -0.1300 0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3570 1.2500 1.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3571 1.4900 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3572 0.3600 3.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3573 -0.9900 2.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3574 1 2 2 0 3575 2 3 1 0 3576 3 4 2 0 3577 4 5 1 0 3578 5 6 2 0 3579 6 1 1 0 3580 6 7 1 0 3581 7 8 2 0 3582 8 9 1 0 3583 9 10 2 0 3584 10 11 1 0 3585 11 12 2 0 3586 12 13 1 0 3587 13 14 2 0 3588 14 9 1 0 3589 14 15 1 0 3590 15 16 1 0 3591 16 8 1 0 3592 16 17 2 0 3593 17 1 1 0 3594 17 18 1 0 3595 18 19 2 0 3596 19 20 1 0 3597 20 15 2 0 3598M END 3599> <ID> (84) 3600107 3601 3602> <NAME> (84) 3603benzo(b)fluoranthene 3604 3605> <SOL> (84) 3606-8.23 3607 3608> <SOL_classification> (84) 3609(A) low 3610 3611> <smiles> (84) 3612c12ccccc1cc3c4ccccc4c5c3c2ccc5 3613 3614$$$$ 3615benzo(j)fluoranthene 3616 RDKit 2D 3617 3618 20 24 0 0 0 0 0 0 0 0999 V2000 3619 -4.4400 1.8900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3620 -3.1700 2.6100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3621 -1.9000 1.8700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3622 -1.9000 0.3800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3623 -3.1700 -0.3400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3624 -4.4400 0.4200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3625 -3.1700 -1.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3626 -1.9000 -2.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3627 -0.6300 -1.8300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3628 1.9000 -1.8300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3629 3.1700 -2.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3630 4.4400 -1.8300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3631 4.4400 -0.3800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3632 3.1700 0.3300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3633 3.1700 1.7800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3634 1.9000 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3635 0.6300 1.7800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3636 0.6300 0.3300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3637 1.9000 -0.3800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3638 -0.6300 -0.3800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3639 1 2 2 0 3640 2 3 1 0 3641 3 4 2 0 3642 4 5 1 0 3643 5 6 2 0 3644 6 1 1 0 3645 5 7 1 0 3646 7 8 2 0 3647 8 9 1 0 3648 9 10 1 0 3649 10 11 1 0 3650 11 12 2 0 3651 12 13 1 0 3652 13 14 2 0 3653 14 15 1 0 3654 15 16 2 0 3655 16 17 1 0 3656 17 18 2 0 3657 18 19 1 0 3658 19 10 2 0 3659 19 14 1 0 3660 18 20 1 0 3661 20 4 1 0 3662 20 9 2 0 3663M END 3664> <ID> (85) 3665108 3666 3667> <NAME> (85) 3668benzo(j)fluoranthene 3669 3670> <SOL> (85) 3671-8 3672 3673> <SOL_classification> (85) 3674(A) low 3675 3676> <smiles> (85) 3677c1ccc4c(c1)ccc5c2cccc3cccc(c23)c45 3678 3679$$$$ 3680benzo(k)fluoranthene 3681 RDKit 2D 3682 3683 20 24 0 0 0 0 0 0 0 0999 V2000 3684 -5.2400 0.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3685 -5.2400 -0.9600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3686 -4.0100 -1.6600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3687 -2.8200 -0.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3688 -1.6200 -1.6600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3689 -0.4200 -0.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3690 -0.4400 0.8600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3691 -1.6400 1.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3692 -2.8200 0.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3693 -4.0400 1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3694 0.9300 1.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3695 1.6300 2.3600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3696 3.0300 2.3300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3697 3.7200 1.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3698 3.0200 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3699 3.7100 -1.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3700 2.9900 -2.4800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3701 1.6100 -2.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3702 0.9200 -1.2600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3703 1.6200 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3704 1 2 2 0 3705 2 3 1 0 3706 3 4 2 0 3707 4 5 1 0 3708 5 6 2 0 3709 6 7 1 0 3710 7 8 2 0 3711 8 9 1 0 3712 9 4 1 0 3713 9 10 2 0 3714 10 1 1 0 3715 7 11 1 0 3716 11 12 2 0 3717 12 13 1 0 3718 13 14 2 0 3719 14 15 1 0 3720 15 16 1 0 3721 16 17 2 0 3722 17 18 1 0 3723 18 19 2 0 3724 19 6 1 0 3725 19 20 1 0 3726 20 11 1 0 3727 20 15 2 0 3728M END 3729> <ID> (86) 3730109 3731 3732> <NAME> (86) 3733benzo(k)fluoranthene 3734 3735> <SOL> (86) 3736-8.49 3737 3738> <SOL_classification> (86) 3739(A) low 3740 3741> <smiles> (86) 3742c2ccc1cc3c(cc1c2)c4cccc5cccc3c45 3743 3744$$$$ 3745dibenz(a,h)anthracene 3746 RDKit 2D 3747 3748 22 26 0 0 0 0 0 0 0 0999 V2000 3749 0.8800 -1.2400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3750 1.5200 0.1300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3751 3.0600 0.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3752 3.9700 -0.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3753 3.3300 -2.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3754 5.5100 -0.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3755 6.1600 0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3756 5.2600 1.8400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3757 3.7100 1.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3758 0.6300 1.3900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3759 -0.8800 1.2400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3760 -1.5200 -0.1300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3761 -3.0600 -0.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3762 -3.9700 0.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3763 -3.3300 2.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3764 -5.5100 0.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3765 -6.1600 -0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3766 -5.2600 -1.8400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3767 -3.7100 -1.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3768 -1.7800 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3769 1.7800 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3770 -0.6300 -1.3900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3771 1 2 1 0 3772 2 3 2 0 3773 3 4 1 0 3774 4 5 2 0 3775 4 6 1 0 3776 6 7 2 0 3777 7 8 1 0 3778 3 9 1 0 3779 9 8 2 0 3780 2 10 1 0 3781 10 11 2 0 3782 11 12 1 0 3783 12 13 1 0 3784 13 14 2 0 3785 14 15 1 0 3786 14 16 1 0 3787 16 17 2 0 3788 17 18 1 0 3789 13 19 1 0 3790 19 18 2 0 3791 11 20 1 0 3792 20 15 2 0 3793 1 21 2 0 3794 21 5 1 0 3795 1 22 1 0 3796 22 12 2 0 3797M END 3798> <ID> (87) 3799111 3800 3801> <NAME> (87) 3802dibenz(a,h)anthracene 3803 3804> <SOL> (87) 3805-8.66 3806 3807> <SOL_classification> (87) 3808(A) low 3809 3810> <smiles> (87) 3811c(c(c(c(c1)ccc2)c2)cc(c3c(c(c4)ccc5)c5)c4)(c1)c3 3812 3813$$$$ 3814iodomethane 3815 RDKit 2D 3816 3817 2 1 0 0 0 0 0 0 0 0999 V2000 3818 0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3819 1.3000 0.7500 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 3820 1 2 1 0 3821M END 3822> <ID> (88) 3823112 3824 3825> <NAME> (88) 3826iodomethane 3827 3828> <SOL> (88) 3829-1 3830 3831> <SOL_classification> (88) 3832(B) medium 3833 3834> <smiles> (88) 3835CI 3836 3837$$$$ 3838dichloromethane 3839 RDKit 2D 3840 3841 3 2 0 0 0 0 0 0 0 0999 V2000 3842 0.2606 0.1503 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3843 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3844 2.3394 0.1503 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3845 1 2 1 0 3846 2 3 1 0 3847M END 3848> <ID> (89) 3849113 3850 3851> <NAME> (89) 3852dichloromethane 3853 3854> <SOL> (89) 3855-0.63 3856 3857> <SOL_classification> (89) 3858(C) high 3859 3860> <smiles> (89) 3861ClCCl 3862 3863$$$$ 3864bromochloromethane 3865 RDKit 2D 3866 3867 3 2 0 0 0 0 0 0 0 0999 V2000 3868 0.2606 0.1503 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 3869 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3870 2.3394 0.1503 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3871 1 2 1 0 3872 2 3 1 0 3873M END 3874> <ID> (90) 3875114 3876 3877> <NAME> (90) 3878bromochloromethane 3879 3880> <SOL> (90) 3881-0.89 3882 3883> <SOL_classification> (90) 3884(C) high 3885 3886> <smiles> (90) 3887BrCCl 3888 3889$$$$ 3890chloroform 3891 RDKit 2D 3892 3893 4 3 0 0 0 0 0 0 0 0999 V2000 3894 0.2606 0.1503 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3895 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3896 2.3394 0.1503 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3897 1.3000 1.9500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3898 1 2 1 0 3899 2 3 1 0 3900 2 4 1 0 3901M END 3902> <ID> (91) 3903116 3904 3905> <NAME> (91) 3906chloroform 3907 3908> <SOL> (91) 3909-1.17 3910 3911> <SOL_classification> (91) 3912(B) medium 3913 3914> <smiles> (91) 3915ClC(Cl)Cl 3916 3917$$$$ 3918bromodichloromethane 3919 RDKit 2D 3920 3921 4 3 0 0 0 0 0 0 0 0999 V2000 3922 0.2606 0.1503 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3923 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3924 2.3394 0.1503 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 3925 1.3000 1.9500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3926 1 2 1 0 3927 2 3 1 0 3928 2 4 1 0 3929M END 3930> <ID> (92) 3931117 3932 3933> <NAME> (92) 3934bromodichloromethane 3935 3936> <SOL> (92) 3937-1.54 3938 3939> <SOL_classification> (92) 3940(B) medium 3941 3942> <smiles> (92) 3943ClC(Br)Cl 3944 3945$$$$ 3946chlorodibromomethane 3947 RDKit 2D 3948 3949 4 3 0 0 0 0 0 0 0 0999 V2000 3950 1.3000 1.9500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3951 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3952 0.2606 0.1503 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 3953 2.3394 0.1503 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 3954 1 2 1 0 3955 2 3 1 0 3956 2 4 1 0 3957M END 3958> <ID> (93) 3959118 3960 3961> <NAME> (93) 3962chlorodibromomethane 3963 3964> <SOL> (93) 3965-1.9 3966 3967> <SOL_classification> (93) 3968(B) medium 3969 3970> <smiles> (93) 3971ClC(Br)Br 3972 3973$$$$ 3974bromoform 3975 RDKit 2D 3976 3977 4 3 0 0 0 0 0 0 0 0999 V2000 3978 0.2606 0.1503 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 3979 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3980 2.3394 0.1503 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 3981 1.3000 1.9500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 3982 1 2 1 0 3983 2 3 1 0 3984 2 4 1 0 3985M END 3986> <ID> (94) 3987119 3988 3989> <NAME> (94) 3990bromoform 3991 3992> <SOL> (94) 3993-1.91 3994 3995> <SOL_classification> (94) 3996(B) medium 3997 3998> <smiles> (94) 3999BrC(Br)Br 4000 4001$$$$ 4002tetrabromomethane 4003 RDKit 2D 4004 4005 5 4 0 0 0 0 0 0 0 0999 V2000 4006 0.2606 0.1503 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 4007 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4008 2.3394 0.1503 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 4009 1.3000 1.9500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 4010 1.3000 -0.4500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 4011 1 2 1 0 4012 2 3 1 0 4013 2 4 1 0 4014 2 5 1 0 4015M END 4016> <ID> (95) 4017121 4018 4019> <NAME> (95) 4020tetrabromomethane 4021 4022> <SOL> (95) 4023-3.14 4024 4025> <SOL_classification> (95) 4026(A) low 4027 4028> <smiles> (95) 4029BrC(Br)(Br)Br 4030 4031$$$$ 4032bromoethane 4033 RDKit 2D 4034 4035 3 2 0 0 0 0 0 0 0 0999 V2000 4036 0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4037 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4038 2.3394 0.1503 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 4039 1 2 1 0 4040 2 3 1 0 4041M END 4042> <ID> (96) 4043122 4044 4045> <NAME> (96) 4046bromoethane 4047 4048> <SOL> (96) 4049-1.09 4050 4051> <SOL_classification> (96) 4052(B) medium 4053 4054> <smiles> (96) 4055CCBr 4056 4057$$$$ 4058iodoethane 4059 RDKit 2D 4060 4061 3 2 0 0 0 0 0 0 0 0999 V2000 4062 0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4063 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4064 2.3394 0.1503 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 4065 1 2 1 0 4066 2 3 1 0 4067M END 4068> <ID> (97) 4069123 4070 4071> <NAME> (97) 4072iodoethane 4073 4074> <SOL> (97) 4075-1.6 4076 4077> <SOL_classification> (97) 4078(B) medium 4079 4080> <smiles> (97) 4081CCI 4082 4083$$$$ 40841,1-dichloroethane 4085 RDKit 2D 4086 4087 4 3 0 0 0 0 0 0 0 0999 V2000 4088 0.2606 0.1503 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4089 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4090 2.3394 0.1503 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4091 1.3000 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4092 1 2 1 0 4093 2 3 1 0 4094 2 4 1 0 4095M END 4096> <ID> (98) 4097124 4098 4099> <NAME> (98) 41001,1-dichloroethane 4101 4102> <SOL> (98) 4103-1.29 4104 4105> <SOL_classification> (98) 4106(B) medium 4107 4108> <smiles> (98) 4109ClC(Cl)C 4110 4111$$$$ 41121-chloro-2-bromoethane 4113 RDKit 2D 4114 4115 4 3 0 0 0 0 0 0 0 0999 V2000 4116 0.2606 0.1503 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4117 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4118 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4119 3.6394 0.5997 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 4120 1 2 1 0 4121 2 3 1 0 4122 3 4 1 0 4123M END 4124> <ID> (99) 4125126 4126 4127> <NAME> (99) 41281-chloro-2-bromoethane 4129 4130> <SOL> (99) 4131-1.32 4132 4133> <SOL_classification> (99) 4134(B) medium 4135 4136> <smiles> (99) 4137ClCCBr 4138 4139$$$$ 41401,2-dibromoethane 4141 RDKit 2D 4142 4143 4 3 0 0 0 0 0 0 0 0999 V2000 4144 0.2606 0.1503 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 4145 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4146 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4147 3.6394 0.5997 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 4148 1 2 1 0 4149 2 3 1 0 4150 3 4 1 0 4151M END 4152> <ID> (100) 4153127 4154 4155> <NAME> (100) 41561,2-dibromoethane 4157 4158> <SOL> (100) 4159-1.68 4160 4161> <SOL_classification> (100) 4162(B) medium 4163 4164> <smiles> (100) 4165BrCCBr 4166 4167$$$$ 41681,1,1-trichloroethane 4169 RDKit 2D 4170 4171 5 4 0 0 0 0 0 0 0 0999 V2000 4172 0.2606 0.1503 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4173 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4174 2.3394 0.1503 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4175 1.3000 1.9500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4176 1.3000 -0.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4177 1 2 1 0 4178 2 3 1 0 4179 2 4 1 0 4180 2 5 1 0 4181M END 4182> <ID> (101) 4183128 4184 4185> <NAME> (101) 41861,1,1-trichloroethane 4187 4188> <SOL> (101) 4189-2 4190 4191> <SOL_classification> (101) 4192(B) medium 4193 4194> <smiles> (101) 4195ClC(Cl)(Cl)C 4196 4197$$$$ 41981,1,2-trichloroethane 4199 RDKit 2D 4200 4201 5 4 0 0 0 0 0 0 0 0999 V2000 4202 0.2606 0.1503 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4203 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4204 1.3000 1.9500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4205 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4206 3.6394 0.5997 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4207 1 2 1 0 4208 2 3 1 0 4209 2 4 1 0 4210 4 5 1 0 4211M END 4212> <ID> (102) 4213129 4214 4215> <NAME> (102) 42161,1,2-trichloroethane 4217 4218> <SOL> (102) 4219-1.48 4220 4221> <SOL_classification> (102) 4222(B) medium 4223 4224> <smiles> (102) 4225ClC(Cl)CCl 4226 4227$$$$ 42281,1,1,2-tetrachloroethane 4229 RDKit 2D 4230 4231 6 5 0 0 0 0 0 0 0 0999 V2000 4232 0.2606 0.1503 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4233 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4234 1.3000 1.9500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4235 0.2609 1.3502 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4236 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4237 3.6394 0.5997 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4238 1 2 1 0 4239 2 3 1 0 4240 2 4 1 0 4241 2 5 1 0 4242 5 6 1 0 4243M END 4244> <ID> (103) 4245131 4246 4247> <NAME> (103) 42481,1,1,2-tetrachloroethane 4249 4250> <SOL> (103) 4251-2.18 4252 4253> <SOL_classification> (103) 4254(B) medium 4255 4256> <smiles> (103) 4257ClC(Cl)(Cl)CCl 4258 4259$$$$ 4260pentachloroethane 4261 RDKit 2D 4262 4263 7 6 0 0 0 0 0 0 0 0999 V2000 4264 0.2606 0.1503 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4265 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4266 1.3000 1.9500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4267 0.2609 1.3502 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4268 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4269 3.6394 0.5997 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4270 2.6000 -1.2000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4271 1 2 1 0 4272 2 3 1 0 4273 2 4 1 0 4274 2 5 1 0 4275 5 6 1 0 4276 5 7 1 0 4277M END 4278> <ID> (104) 4279132 4280 4281> <NAME> (104) 4282pentachloroethane 4283 4284> <SOL> (104) 4285-2.6 4286 4287> <SOL_classification> (104) 4288(B) medium 4289 4290> <smiles> (104) 4291ClC(Cl)(Cl)C(Cl)Cl 4292 4293$$$$ 42941,1,2-trichlorotrifluoroethane 4295 RDKit 2D 4296 4297 8 7 0 0 0 0 0 0 0 0999 V2000 4298 0.2606 0.1503 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4299 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4300 1.3000 1.9500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4301 0.2609 1.3502 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4302 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4303 2.6000 -1.2000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4304 3.6391 -0.6002 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4305 3.6394 0.5997 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4306 1 2 1 0 4307 2 3 1 0 4308 2 4 1 0 4309 2 5 1 0 4310 5 6 1 0 4311 5 7 1 0 4312 5 8 1 0 4313M END 4314> <ID> (105) 4315133 4316 4317> <NAME> (105) 43181,1,2-trichlorotrifluoroethane 4319 4320> <SOL> (105) 4321-3.04 4322 4323> <SOL_classification> (105) 4324(A) low 4325 4326> <smiles> (105) 4327ClC(Cl)(F)C(F)(F)Cl 4328 4329$$$$ 4330hexachloroethane 4331 RDKit 2D 4332 4333 8 7 0 0 0 0 0 0 0 0999 V2000 4334 0.2606 0.1503 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4335 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4336 1.3000 1.9500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4337 0.2609 1.3502 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4338 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4339 3.6394 0.5997 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4340 2.6000 -1.2000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4341 3.6391 -0.6002 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4342 1 2 1 0 4343 2 3 1 0 4344 2 4 1 0 4345 2 5 1 0 4346 5 6 1 0 4347 5 7 1 0 4348 5 8 1 0 4349M END 4350> <ID> (106) 4351134 4352 4353> <NAME> (106) 4354hexachloroethane 4355 4356> <SOL> (106) 4357-3.67 4358 4359> <SOL_classification> (106) 4360(A) low 4361 4362> <smiles> (106) 4363ClC(Cl)(Cl)C(Cl)(Cl)Cl 4364 4365$$$$ 43662-chloropropane 4367 RDKit 2D 4368 4369 4 3 0 0 0 0 0 0 0 0999 V2000 4370 0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4371 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4372 2.3394 0.1503 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4373 1.3000 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4374 1 2 1 0 4375 2 3 1 0 4376 2 4 1 0 4377M END 4378> <ID> (107) 4379136 4380 4381> <NAME> (107) 43822-chloropropane 4383 4384> <SOL> (107) 4385-1.41 4386 4387> <SOL_classification> (107) 4388(B) medium 4389 4390> <smiles> (107) 4391CC(Cl)C 4392 4393$$$$ 43941-bromopropane 4395 RDKit 2D 4396 4397 4 3 0 0 0 0 0 0 0 0999 V2000 4398 0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4399 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4400 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4401 3.6394 0.5997 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 4402 1 2 1 0 4403 2 3 1 0 4404 3 4 1 0 4405M END 4406> <ID> (108) 4407137 4408 4409> <NAME> (108) 44101-bromopropane 4411 4412> <SOL> (108) 4413-1.73 4414 4415> <SOL_classification> (108) 4416(B) medium 4417 4418> <smiles> (108) 4419CCCBr 4420 4421$$$$ 44222-bromopropane 4423 RDKit 2D 4424 4425 4 3 0 0 0 0 0 0 0 0999 V2000 4426 0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4427 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4428 2.3394 0.1503 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 4429 1.3000 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4430 1 2 1 0 4431 2 3 1 0 4432 2 4 1 0 4433M END 4434> <ID> (109) 4435138 4436 4437> <NAME> (109) 44382-bromopropane 4439 4440> <SOL> (109) 4441-1.59 4442 4443> <SOL_classification> (109) 4444(B) medium 4445 4446> <smiles> (109) 4447CC(Br)C 4448 4449$$$$ 44501-iodopropane 4451 RDKit 2D 4452 4453 4 3 0 0 0 0 0 0 0 0999 V2000 4454 0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4455 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4456 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4457 3.6394 0.5997 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 4458 1 2 1 0 4459 2 3 1 0 4460 3 4 1 0 4461M END 4462> <ID> (110) 4463139 4464 4465> <NAME> (110) 44661-iodopropane 4467 4468> <SOL> (110) 4469-2.29 4470 4471> <SOL_classification> (110) 4472(B) medium 4473 4474> <smiles> (110) 4475CCCI 4476 4477$$$$ 44781,3-dichloropropane 4479 RDKit 2D 4480 4481 5 4 0 0 0 0 0 0 0 0999 V2000 4482 0.2606 0.1503 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4483 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4484 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4485 3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4486 4.9394 0.1503 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4487 1 2 1 0 4488 2 3 1 0 4489 3 4 1 0 4490 4 5 1 0 4491M END 4492> <ID> (111) 4493141 4494 4495> <NAME> (111) 44961,3-dichloropropane 4497 4498> <SOL> (111) 4499-1.62 4500 4501> <SOL_classification> (111) 4502(B) medium 4503 4504> <smiles> (111) 4505ClCCCCl 4506 4507$$$$ 45081,2-dichloropropane 4509 RDKit 2D 4510 4511 5 4 0 0 0 0 0 0 0 0999 V2000 4512 0.2606 0.1503 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4513 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4514 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4515 3.6394 0.5997 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4516 2.6000 -1.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4517 1 2 1 0 4518 2 3 1 0 4519 3 4 1 0 4520 3 5 1 0 4521M END 4522> <ID> (112) 4523142 4524 4525> <NAME> (112) 45261,2-dichloropropane 4527 4528> <SOL> (112) 4529-1.6 4530 4531> <SOL_classification> (112) 4532(B) medium 4533 4534> <smiles> (112) 4535ClCC(Cl)C 4536 4537$$$$ 45381-bromo-3-chloropropane 4539 RDKit 2D 4540 4541 5 4 0 0 0 0 0 0 0 0999 V2000 4542 0.2606 0.1503 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 4543 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4544 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4545 3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4546 4.9394 0.1503 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4547 1 2 1 0 4548 2 3 1 0 4549 3 4 1 0 4550 4 5 1 0 4551M END 4552> <ID> (113) 4553143 4554 4555> <NAME> (113) 45561-bromo-3-chloropropane 4557 4558> <SOL> (113) 4559-1.85 4560 4561> <SOL_classification> (113) 4562(B) medium 4563 4564> <smiles> (113) 4565BrCCCCl 4566 4567$$$$ 45681,3-dibromopropane 4569 RDKit 2D 4570 4571 5 4 0 0 0 0 0 0 0 0999 V2000 4572 0.2606 0.1503 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 4573 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4574 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4575 3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4576 4.9394 0.1503 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 4577 1 2 1 0 4578 2 3 1 0 4579 3 4 1 0 4580 4 5 1 0 4581M END 4582> <ID> (114) 4583144 4584 4585> <NAME> (114) 45861,3-dibromopropane 4587 4588> <SOL> (114) 4589-2.08 4590 4591> <SOL_classification> (114) 4592(B) medium 4593 4594> <smiles> (114) 4595BrCCCBr 4596 4597$$$$ 45981,2-dibromo-3-chloropropane 4599 RDKit 2D 4600 4601 6 5 0 0 0 0 0 0 0 0999 V2000 4602 0.2606 0.1503 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 4603 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4604 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4605 2.6000 -1.2000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 4606 3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4607 4.9394 0.1503 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4608 1 2 1 0 4609 2 3 1 0 4610 3 4 1 0 4611 3 5 1 0 4612 5 6 1 0 4613M END 4614> <ID> (115) 4615146 4616 4617> <NAME> (115) 46181,2-dibromo-3-chloropropane 4619 4620> <SOL> (115) 4621-2.38 4622 4623> <SOL_classification> (115) 4624(B) medium 4625 4626> <smiles> (115) 4627BrCC(Br)CCl 4628 4629$$$$ 46301,2,3-trichloropropane 4631 RDKit 2D 4632 4633 6 5 0 0 0 0 0 0 0 0999 V2000 4634 0.2606 0.1503 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4635 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4636 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4637 2.6000 -1.2000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4638 3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4639 4.9394 0.1503 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4640 1 2 1 0 4641 2 3 1 0 4642 3 4 1 0 4643 3 5 1 0 4644 5 6 1 0 4645M END 4646> <ID> (116) 4647147 4648 4649> <NAME> (116) 46501,2,3-trichloropropane 4651 4652> <SOL> (116) 4653-1.92 4654 4655> <SOL_classification> (116) 4656(B) medium 4657 4658> <smiles> (116) 4659ClCC(Cl)CCl 4660 4661$$$$ 46621-chlorobutane 4663 RDKit 2D 4664 4665 5 4 0 0 0 0 0 0 0 0999 V2000 4666 0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4667 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4668 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4669 3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4670 4.9394 0.1503 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4671 1 2 1 0 4672 2 3 1 0 4673 3 4 1 0 4674 4 5 1 0 4675M END 4676> <ID> (117) 4677148 4678 4679> <NAME> (117) 46801-chlorobutane 4681 4682> <SOL> (117) 4683-2.03 4684 4685> <SOL_classification> (117) 4686(B) medium 4687 4688> <smiles> (117) 4689CCCCCl 4690 4691$$$$ 46922-chlorobutane 4693 RDKit 2D 4694 4695 5 4 0 0 0 0 0 0 0 0999 V2000 4696 1.3000 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4697 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4698 0.2606 0.1503 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4699 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4700 3.6394 0.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4701 1 2 1 0 4702 2 3 1 0 4703 2 4 1 0 4704 4 5 1 0 4705M END 4706> <ID> (118) 4707149 4708 4709> <NAME> (118) 47102-chlorobutane 4711 4712> <SOL> (118) 4713-1.96 4714 4715> <SOL_classification> (118) 4716(B) medium 4717 4718> <smiles> (118) 4719CC(Cl)CC 4720 4721$$$$ 47221-iodobutane 4723 RDKit 2D 4724 4725 5 4 0 0 0 0 0 0 0 0999 V2000 4726 0.2606 0.1503 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 4727 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4728 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4729 3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4730 4.9394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4731 1 2 1 0 4732 2 3 1 0 4733 3 4 1 0 4734 4 5 1 0 4735M END 4736> <ID> (119) 4737151 4738 4739> <NAME> (119) 47401-iodobutane 4741 4742> <SOL> (119) 4743-2.96 4744 4745> <SOL_classification> (119) 4746(B) medium 4747 4748> <smiles> (119) 4749ICCCC 4750 4751$$$$ 47521-chloro-2-methylpropane 4753 RDKit 2D 4754 4755 5 4 0 0 0 0 0 0 0 0999 V2000 4756 0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4757 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4758 1.3000 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4759 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4760 3.6394 0.5997 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4761 1 2 1 0 4762 2 3 1 0 4763 2 4 1 0 4764 4 5 1 0 4765M END 4766> <ID> (120) 4767152 4768 4769> <NAME> (120) 47701-chloro-2-methylpropane 4771 4772> <SOL> (120) 4773-2 4774 4775> <SOL_classification> (120) 4776(B) medium 4777 4778> <smiles> (120) 4779CC(C)CCl 4780 4781$$$$ 47821-bromo-2-methylpropane 4783 RDKit 2D 4784 4785 5 4 0 0 0 0 0 0 0 0999 V2000 4786 0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4787 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4788 1.3000 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4789 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4790 3.6394 0.5997 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 4791 1 2 1 0 4792 2 3 1 0 4793 2 4 1 0 4794 4 5 1 0 4795M END 4796> <ID> (121) 4797153 4798 4799> <NAME> (121) 48001-bromo-2-methylpropane 4801 4802> <SOL> (121) 4803-2.43 4804 4805> <SOL_classification> (121) 4806(B) medium 4807 4808> <smiles> (121) 4809CC(C)CBr 4810 4811$$$$ 48121,1-dichlorobutane 4813 RDKit 2D 4814 4815 6 5 0 0 0 0 0 0 0 0999 V2000 4816 0.2606 0.1503 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4817 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4818 1.3000 1.9500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4819 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4820 3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4821 4.9394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4822 1 2 1 0 4823 2 3 1 0 4824 2 4 1 0 4825 4 5 1 0 4826 5 6 1 0 4827M END 4828> <ID> (122) 4829154 4830 4831> <NAME> (122) 48321,1-dichlorobutane 4833 4834> <SOL> (122) 4835-2.4 4836 4837> <SOL_classification> (122) 4838(B) medium 4839 4840> <smiles> (122) 4841ClC(Cl)CCC 4842 4843$$$$ 48441-chloropentane 4845 RDKit 2D 4846 4847 6 5 0 0 0 0 0 0 0 0999 V2000 4848 0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4849 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4850 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4851 3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4852 5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4853 6.2394 0.5997 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4854 1 2 1 0 4855 2 3 1 0 4856 3 4 1 0 4857 4 5 1 0 4858 5 6 1 0 4859M END 4860> <ID> (123) 4861156 4862 4863> <NAME> (123) 48641-chloropentane 4865 4866> <SOL> (123) 4867-2.73 4868 4869> <SOL_classification> (123) 4870(B) medium 4871 4872> <smiles> (123) 4873CCCCCCl 4874 4875$$$$ 48762-chloropentane 4877 RDKit 2D 4878 4879 6 5 0 0 0 0 0 0 0 0999 V2000 4880 1.3000 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4881 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4882 0.2606 0.1503 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4883 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4884 3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4885 4.9394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4886 1 2 1 0 4887 2 3 1 0 4888 2 4 1 0 4889 4 5 1 0 4890 5 6 1 0 4891M END 4892> <ID> (124) 4893157 4894 4895> <NAME> (124) 48962-chloropentane 4897 4898> <SOL> (124) 4899-2.63 4900 4901> <SOL_classification> (124) 4902(B) medium 4903 4904> <smiles> (124) 4905CC(Cl)CCC 4906 4907$$$$ 49083-chloropentane 4909 RDKit 2D 4910 4911 6 5 0 0 0 0 0 0 0 0999 V2000 4912 0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4913 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4914 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4915 2.6000 -1.2000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4916 3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4917 4.9394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4918 1 2 1 0 4919 2 3 1 0 4920 3 4 1 0 4921 3 5 1 0 4922 5 6 1 0 4923M END 4924> <ID> (125) 4925158 4926 4927> <NAME> (125) 49283-chloropentane 4929 4930> <SOL> (125) 4931-2.63 4932 4933> <SOL_classification> (125) 4934(B) medium 4935 4936> <smiles> (125) 4937CCC(Cl)CC 4938 4939$$$$ 49402-chloro-2-methylbutane 4941 RDKit 2D 4942 4943 6 5 0 0 0 0 0 0 0 0999 V2000 4944 1.3000 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4945 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4946 0.2609 1.3502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4947 0.2606 0.1503 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4948 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4949 3.6394 0.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4950 1 2 1 0 4951 2 3 1 0 4952 2 4 1 0 4953 2 5 1 0 4954 5 6 1 0 4955M END 4956> <ID> (126) 4957159 4958 4959> <NAME> (126) 49602-chloro-2-methylbutane 4961 4962> <SOL> (126) 4963-2.51 4964 4965> <SOL_classification> (126) 4966(B) medium 4967 4968> <smiles> (126) 4969CC(C)(Cl)CC 4970 4971$$$$ 49722,3-dichloro-2-methylbutane 4973 RDKit 2D 4974 4975 7 6 0 0 0 0 0 0 0 0999 V2000 4976 1.3000 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4977 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4978 0.2609 1.3502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4979 0.2606 0.1503 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4980 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4981 3.6394 0.5997 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4982 2.6000 -1.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4983 1 2 1 0 4984 2 3 1 0 4985 2 4 1 0 4986 2 5 1 0 4987 5 6 1 0 4988 5 7 1 0 4989M END 4990> <ID> (127) 4991161 4992 4993> <NAME> (127) 49942,3-dichloro-2-methylbutane 4995 4996> <SOL> (127) 4997-2.69 4998 4999> <SOL_classification> (127) 5000(B) medium 5001 5002> <smiles> (127) 5003CC(C)(Cl)C(Cl)C 5004 5005$$$$ 50061-chlorohexane 5007 RDKit 2D 5008 5009 7 6 0 0 0 0 0 0 0 0999 V2000 5010 0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5011 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5012 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5013 3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5014 5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5015 6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5016 7.5394 0.1503 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5017 1 2 1 0 5018 2 3 1 0 5019 3 4 1 0 5020 4 5 1 0 5021 5 6 1 0 5022 6 7 1 0 5023M END 5024> <ID> (128) 5025162 5026 5027> <NAME> (128) 50281-chlorohexane 5029 5030> <SOL> (128) 5031-3.12 5032 5033> <SOL_classification> (128) 5034(A) low 5035 5036> <smiles> (128) 5037CCCCCCCl 5038 5039$$$$ 50401-bromopentane 5041 RDKit 2D 5042 5043 6 5 0 0 0 0 0 0 0 0999 V2000 5044 0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5045 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5046 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5047 3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5048 5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5049 6.2394 0.5997 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 5050 1 2 1 0 5051 2 3 1 0 5052 3 4 1 0 5053 4 5 1 0 5054 5 6 1 0 5055M END 5056> <ID> (129) 5057163 5058 5059> <NAME> (129) 50601-bromopentane 5061 5062> <SOL> (129) 5063-3.07 5064 5065> <SOL_classification> (129) 5066(A) low 5067 5068> <smiles> (129) 5069CCCCCBr 5070 5071$$$$ 50721-bromohexane 5073 RDKit 2D 5074 5075 7 6 0 0 0 0 0 0 0 0999 V2000 5076 0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5077 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5078 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5079 3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5080 5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5081 6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5082 7.5394 0.1503 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 5083 1 2 1 0 5084 2 3 1 0 5085 3 4 1 0 5086 4 5 1 0 5087 5 6 1 0 5088 6 7 1 0 5089M END 5090> <ID> (130) 5091164 5092 5093> <NAME> (130) 50941-bromohexane 5095 5096> <SOL> (130) 5097-3.81 5098 5099> <SOL_classification> (130) 5100(A) low 5101 5102> <smiles> (130) 5103CCCCCCBr 5104 5105$$$$ 5106bromocyclohexane 5107 RDKit 2D 5108 5109 7 7 0 0 0 0 0 0 0 0999 V2000 5110 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5111 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5112 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5113 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5114 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5115 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5116 0.0000 -2.7000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 5117 1 2 1 0 5118 2 3 1 0 5119 3 4 1 0 5120 4 5 1 0 5121 5 6 1 0 5122 6 1 1 0 5123 6 7 1 0 5124M END 5125> <ID> (131) 5126166 5127 5128> <NAME> (131) 5129bromocyclohexane 5130 5131> <SOL> (131) 5132-2.3 5133 5134> <SOL_classification> (131) 5135(B) medium 5136 5137> <smiles> (131) 5138C1CCCCC1Br 5139 5140$$$$ 5141halothane 5142 RDKit 2D 5143 5144 7 6 0 0 0 0 0 0 0 0999 V2000 5145 0.2606 0.1503 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5146 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5147 1.3000 1.9500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5148 0.2609 1.3502 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5149 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5150 2.6000 -1.2000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5151 3.6394 0.5997 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 5152 1 2 1 0 5153 2 3 1 0 5154 2 4 1 0 5155 2 5 1 0 5156 5 6 1 0 5157 5 7 1 0 5158M END 5159> <ID> (132) 5160167 5161 5162> <NAME> (132) 5163halothane 5164 5165> <SOL> (132) 5166-1.71 5167 5168> <SOL_classification> (132) 5169(B) medium 5170 5171> <smiles> (132) 5172FC(F)(F)C(Cl)Br 5173 5174$$$$ 51751,2-dichlorotetrafluoroethane 5176 RDKit 2D 5177 5178 8 7 0 0 0 0 0 0 0 0999 V2000 5179 2.6000 -1.2000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5180 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5181 3.6391 -0.6002 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5182 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5183 1.3000 1.9500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5184 0.2609 1.3502 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5185 0.2606 0.1503 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5186 3.6394 0.5997 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5187 1 2 1 0 5188 2 3 1 0 5189 2 4 1 0 5190 4 5 1 0 5191 4 6 1 0 5192 4 7 1 0 5193 2 8 1 0 5194M END 5195> <ID> (133) 5196168 5197 5198> <NAME> (133) 51991,2-dichlorotetrafluoroethane 5200 5201> <SOL> (133) 5202-3.12 5203 5204> <SOL_classification> (133) 5205(A) low 5206 5207> <smiles> (133) 5208FC(F)(C(F)(F)Cl)Cl 5209 5210$$$$ 5211gamma-hexachlorocyclohexane 5212 RDKit 2D 5213 5214 12 12 0 0 0 0 0 0 0 0999 V2000 5215 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5216 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5217 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5218 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5219 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5220 -2.3383 -1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5221 -2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5222 0.0000 2.7000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5223 2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5224 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5225 0.0000 -2.7000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5226 2.3383 -1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5227 1 2 1 0 5228 2 3 1 0 5229 3 4 1 0 5230 4 5 1 0 5231 5 6 1 0 5232 4 7 1 0 5233 3 8 1 0 5234 2 9 1 0 5235 1 10 1 0 5236 10 5 1 0 5237 10 11 1 0 5238 1 12 1 0 5239M END 5240> <ID> (134) 5241169 5242 5243> <NAME> (134) 5244gamma-hexachlorocyclohexane 5245 5246> <SOL> (134) 5247-4.59 5248 5249> <SOL_classification> (134) 5250(A) low 5251 5252> <smiles> (134) 5253C(C(C(C(C1Cl)Cl)Cl)Cl)(C1Cl)Cl 5254 5255$$$$ 52561-chloroheptane 5257 RDKit 2D 5258 5259 8 7 0 0 0 0 0 0 0 0999 V2000 5260 0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5261 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5262 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5263 3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5264 5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5265 6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5266 7.7999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5267 8.8394 0.5997 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5268 1 2 1 0 5269 2 3 1 0 5270 3 4 1 0 5271 4 5 1 0 5272 5 6 1 0 5273 6 7 1 0 5274 7 8 1 0 5275M END 5276> <ID> (135) 5277172 5278 5279> <NAME> (135) 52801-chloroheptane 5281 5282> <SOL> (135) 5283-3.99 5284 5285> <SOL_classification> (135) 5286(A) low 5287 5288> <smiles> (135) 5289CCCCCCCCl 5290 5291$$$$ 52921-iodoheptane 5293 RDKit 2D 5294 5295 8 7 0 0 0 0 0 0 0 0999 V2000 5296 0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5297 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5298 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5299 3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5300 5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5301 6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5302 7.7999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5303 8.8394 0.5997 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 5304 1 2 1 0 5305 2 3 1 0 5306 3 4 1 0 5307 4 5 1 0 5308 5 6 1 0 5309 6 7 1 0 5310 7 8 1 0 5311M END 5312> <ID> (136) 5313173 5314 5315> <NAME> (136) 53161-iodoheptane 5317 5318> <SOL> (136) 5319-4.81 5320 5321> <SOL_classification> (136) 5322(A) low 5323 5324> <smiles> (136) 5325CCCCCCCI 5326 5327$$$$ 53281,1-dichloroethylene 5329 RDKit 2D 5330 5331 4 3 0 0 0 0 0 0 0 0999 V2000 5332 0.2606 0.1503 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5333 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5334 1.3000 1.9500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5335 2.3394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5336 1 2 1 0 5337 2 3 1 0 5338 2 4 2 0 5339M END 5340> <ID> (137) 5341174 5342 5343> <NAME> (137) 53441,1-dichloroethylene 5345 5346> <SOL> (137) 5347-1.64 5348 5349> <SOL_classification> (137) 5350(B) medium 5351 5352> <smiles> (137) 5353ClC(Cl)=C 5354 5355$$$$ 53561,2-dichloroethylene 5357 RDKit 2D 5358 5359 4 3 0 0 0 0 0 0 0 0999 V2000 5360 0.2606 0.1503 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5361 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5362 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5363 3.6394 0.5997 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5364 1 2 1 0 5365 2 3 2 3 5366 3 4 1 0 5367M END 5368> <ID> (138) 5369175 5370 5371> <NAME> (138) 53721,2-dichloroethylene 5373 5374> <SOL> (138) 5375-1.3 5376 5377> <SOL_classification> (138) 5378(B) medium 5379 5380> <smiles> (138) 5381ClC=CCl 5382 5383$$$$ 53841,2-diiodoethylene 5385 RDKit 2D 5386 5387 4 3 0 0 0 0 0 0 0 0999 V2000 5388 0.2606 0.1503 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 5389 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5390 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5391 3.6394 0.5997 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 5392 1 2 1 0 5393 2 3 2 3 5394 3 4 1 0 5395M END 5396> <ID> (139) 5397177 5398 5399> <NAME> (139) 54001,2-diiodoethylene 5401 5402> <SOL> (139) 5403-3.22 5404 5405> <SOL_classification> (139) 5406(A) low 5407 5408> <smiles> (139) 5409IC=CI 5410 5411$$$$ 5412trichloroethylene 5413 RDKit 2D 5414 5415 5 4 0 0 0 0 0 0 0 0999 V2000 5416 0.2606 0.1503 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5417 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5418 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5419 3.6394 0.5997 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5420 2.6000 -1.2000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5421 1 2 1 0 5422 2 3 2 3 5423 3 4 1 0 5424 3 5 1 0 5425M END 5426> <ID> (140) 5427178 5428 5429> <NAME> (140) 5430trichloroethylene 5431 5432> <SOL> (140) 5433-1.96 5434 5435> <SOL_classification> (140) 5436(B) medium 5437 5438> <smiles> (140) 5439ClC=C(Cl)Cl 5440 5441$$$$ 5442tetrachloroethylene 5443 RDKit 2D 5444 5445 6 5 0 0 0 0 0 0 0 0999 V2000 5446 0.2606 0.1503 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5447 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5448 1.3000 1.9500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5449 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5450 3.6394 0.5997 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5451 2.6000 -1.2000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5452 1 2 1 0 5453 2 3 1 0 5454 2 4 2 3 5455 4 5 1 0 5456 4 6 1 0 5457M END 5458> <ID> (141) 5459179 5460 5461> <NAME> (141) 5462tetrachloroethylene 5463 5464> <SOL> (141) 5465-2.54 5466 5467> <SOL_classification> (141) 5468(B) medium 5469 5470> <smiles> (141) 5471ClC(Cl)=C(Cl)Cl 5472 5473$$$$ 54743-chloropropylene 5475 RDKit 2D 5476 5477 4 3 0 0 0 0 0 0 0 0999 V2000 5478 0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5479 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5480 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5481 3.6394 0.5997 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5482 1 2 2 0 5483 2 3 1 0 5484 3 4 1 0 5485M END 5486> <ID> (142) 5487180 5488 5489> <NAME> (142) 54903-chloropropylene 5491 5492> <SOL> (142) 5493-1.36 5494 5495> <SOL_classification> (142) 5496(B) medium 5497 5498> <smiles> (142) 5499C=CCCl 5500 5501$$$$ 5502heptachlor_epoxide 5503 RDKit 2D 5504 5505 18 21 0 0 0 0 0 0 0 0999 V2000 5506 2.0213 -2.7799 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5507 2.0400 -1.5800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5508 3.3500 -1.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5509 4.0900 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5510 2.6300 -0.3600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5511 1.2200 -0.2700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5512 0.8400 -0.9100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5513 -0.6600 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5514 -1.2331 -1.0543 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5515 -2.4700 -0.8200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5516 -2.0200 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5517 -3.2104 0.1514 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5518 -0.2600 0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5519 0.6369 1.3572 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5520 -0.5100 2.0200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5521 -1.6484 2.3995 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5522 0.2749 2.9277 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5523 -3.6134 -1.1842 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5524 1 2 1 0 5525 2 3 1 0 5526 3 4 1 0 5527 4 5 1 0 5528 5 3 1 0 5529 5 6 1 0 5530 6 7 1 0 5531 7 2 1 0 5532 7 8 1 0 5533 8 9 1 0 5534 8 10 1 0 5535 10 11 2 3 5536 11 12 1 0 5537 11 13 1 0 5538 13 6 1 0 5539 13 14 1 0 5540 13 15 1 0 5541 15 8 1 0 5542 15 16 1 0 5543 15 17 1 0 5544 10 18 1 0 5545M END 5546> <ID> (143) 5547182 5548 5549> <NAME> (143) 5550heptachlor_epoxide 5551 5552> <SOL> (143) 5553-6.29 5554 5555> <SOL_classification> (143) 5556(A) low 5557 5558> <smiles> (143) 5559ClC2C1OC1C3C2C4(Cl)C(=C(Cl)C3(Cl)C4(Cl)Cl)Cl 5560 5561$$$$ 5562aldrin 5563 RDKit 2D 5564 5565 18 21 0 0 0 0 0 0 0 0999 V2000 5566 4.3589 -0.3775 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5567 3.1600 -0.4300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5568 2.4600 -1.3600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5569 2.8867 -2.4816 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5570 0.5400 -0.5100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5571 -0.1222 -1.5108 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5572 -1.2700 -1.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5573 -2.7000 -0.3700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5574 -2.6000 1.7800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5575 -2.3500 0.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5576 -4.0500 -0.3700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5577 -4.5000 -1.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5578 -0.8500 -0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5579 0.9400 0.2400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5580 1.4378 1.3319 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5581 0.6700 1.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5582 -0.2349 2.4882 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5583 1.7693 2.1813 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5584 1 2 1 0 5585 2 3 2 3 5586 3 4 1 0 5587 3 5 1 0 5588 5 6 1 0 5589 5 7 1 0 5590 7 8 1 0 5591 8 9 1 0 5592 9 10 1 0 5593 10 11 1 0 5594 11 12 2 3 5595 12 8 1 0 5596 10 13 1 0 5597 13 7 1 0 5598 13 14 1 0 5599 14 2 1 0 5600 14 15 1 0 5601 14 16 1 0 5602 16 5 1 0 5603 16 17 1 0 5604 16 18 1 0 5605M END 5606> <ID> (144) 5607183 5608 5609> <NAME> (144) 5610aldrin 5611 5612> <SOL> (144) 5613-7.33 5614 5615> <SOL_classification> (144) 5616(A) low 5617 5618> <smiles> (144) 5619ClC3=C(Cl)C4(Cl)C2C1CC(C=C1)C2C3(Cl)C4(Cl)Cl 5620 5621$$$$ 5622endrin 5623 RDKit 2D 5624 5625 19 23 0 0 0 0 0 0 0 0999 V2000 5626 -3.9577 -1.6696 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5627 -2.9300 -1.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5628 -2.4600 -0.2600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5629 -3.6599 -0.2729 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5630 -0.7200 0.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5631 -0.0832 1.3671 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5632 0.7200 -0.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5633 2.5000 0.2700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5634 2.2100 1.7700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5635 2.1100 -0.4300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5636 3.6300 -1.1300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5637 4.9100 -2.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5638 4.0300 -0.5100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5639 0.3000 -1.0800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5640 -1.1200 -0.2600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5641 -1.7364 -1.2896 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5642 -0.9900 1.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5643 0.1305 2.2294 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5644 -1.8686 2.6173 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5645 1 2 1 0 5646 2 3 2 3 5647 3 4 1 0 5648 3 5 1 0 5649 5 6 1 0 5650 5 7 1 0 5651 7 8 1 0 5652 8 9 1 0 5653 9 10 1 0 5654 10 11 1 0 5655 11 12 1 0 5656 12 13 1 0 5657 13 8 1 0 5658 13 11 1 0 5659 10 14 1 0 5660 14 7 1 0 5661 14 15 1 0 5662 15 2 1 0 5663 15 16 1 0 5664 15 17 1 0 5665 17 5 1 0 5666 17 18 1 0 5667 17 19 1 0 5668M END 5669> <ID> (145) 5670184 5671 5672> <NAME> (145) 5673endrin 5674 5675> <SOL> (145) 5676-6.18 5677 5678> <SOL_classification> (145) 5679(A) low 5680 5681> <smiles> (145) 5682ClC4=C(Cl)C5(Cl)C3C1CC(C2OC12)C3C4(Cl)C5(Cl)Cl 5683 5684$$$$ 56853-bromopropylene 5686 RDKit 2D 5687 5688 4 3 0 0 0 0 0 0 0 0999 V2000 5689 0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5690 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5691 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5692 3.6394 0.5997 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 5693 1 2 2 0 5694 2 3 1 0 5695 3 4 1 0 5696M END 5697> <ID> (146) 5698185 5699 5700> <NAME> (146) 57013-bromopropylene 5702 5703> <SOL> (146) 5704-1.5 5705 5706> <SOL_classification> (146) 5707(B) medium 5708 5709> <smiles> (146) 5710C=CCBr 5711 5712$$$$ 5713hexachlorocyclopentadiene 5714 RDKit 2D 5715 5716 11 11 0 0 0 0 0 0 0 0999 V2000 5717 0.7500 -1.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5718 1.2135 0.3943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5719 0.0000 1.2760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5720 -1.2135 0.3943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5721 -2.3548 0.7651 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5722 0.0000 2.4760 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5723 2.3548 0.7651 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5724 -0.7500 -1.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5725 -1.9414 -0.8890 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5726 -0.2457 -2.1212 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5727 1.4553 -2.0031 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5728 1 2 2 3 5729 2 3 1 0 5730 3 4 2 3 5731 4 5 1 0 5732 3 6 1 0 5733 2 7 1 0 5734 1 8 1 0 5735 8 4 1 0 5736 8 9 1 0 5737 8 10 1 0 5738 1 11 1 0 5739M END 5740> <ID> (147) 5741187 5742 5743> <NAME> (147) 5744hexachlorocyclopentadiene 5745 5746> <SOL> (147) 5747-5.18 5748 5749> <SOL_classification> (147) 5750(A) low 5751 5752> <smiles> (147) 5753C(=C(C(=C1Cl)Cl)Cl)(C1(Cl)Cl)Cl 5754 5755$$$$ 5756pentachlorobutadiene 5757 RDKit 2D 5758 5759 9 8 0 0 0 0 0 0 0 0999 V2000 5760 0.2606 0.1503 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5761 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5762 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5763 3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5764 5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5765 6.2394 0.5997 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5766 5.2000 -1.2000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5767 2.6000 -1.2000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5768 1.3000 1.9500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5769 1 2 1 0 5770 2 3 2 3 5771 3 4 1 0 5772 4 5 2 3 5773 5 6 1 0 5774 5 7 1 0 5775 3 8 1 0 5776 2 9 1 0 5777M END 5778> <ID> (148) 5779188 5780 5781> <NAME> (148) 5782pentachlorobutadiene 5783 5784> <SOL> (148) 5785-4.23 5786 5787> <SOL_classification> (148) 5788(A) low 5789 5790> <smiles> (148) 5791ClC(=C(C=C(Cl)Cl)Cl)Cl 5792 5793$$$$ 5794fluorobenzene 5795 RDKit 2D 5796 5797 7 7 0 0 0 0 0 0 0 0999 V2000 5798 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5799 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5800 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5801 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5802 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5803 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5804 0.0000 -2.7000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5805 1 2 2 0 5806 2 3 1 0 5807 3 4 2 0 5808 4 5 1 0 5809 5 6 2 0 5810 6 1 1 0 5811 6 7 1 0 5812M END 5813> <ID> (149) 5814189 5815 5816> <NAME> (149) 5817fluorobenzene 5818 5819> <SOL> (149) 5820-1.8 5821 5822> <SOL_classification> (149) 5823(B) medium 5824 5825> <smiles> (149) 5826c1ccccc1F 5827 5828$$$$ 5829chlorobenzene 5830 RDKit 2D 5831 5832 7 7 0 0 0 0 0 0 0 0999 V2000 5833 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5834 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5835 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5836 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5837 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5838 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5839 0.0000 -2.7000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5840 1 2 2 0 5841 2 3 1 0 5842 3 4 2 0 5843 4 5 1 0 5844 5 6 2 0 5845 6 1 1 0 5846 6 7 1 0 5847M END 5848> <ID> (150) 5849190 5850 5851> <NAME> (150) 5852chlorobenzene 5853 5854> <SOL> (150) 5855-2.38 5856 5857> <SOL_classification> (150) 5858(B) medium 5859 5860> <smiles> (150) 5861c1ccccc1Cl 5862 5863$$$$ 58641-fluoro-4-iodobenzene 5865 RDKit 2D 5866 5867 8 8 0 0 0 0 0 0 0 0999 V2000 5868 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5869 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5870 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5871 0.0000 2.7000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 5872 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5873 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5874 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5875 0.0000 -2.7000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5876 1 2 2 0 5877 2 3 1 0 5878 3 4 1 0 5879 3 5 2 0 5880 5 6 1 0 5881 6 7 2 0 5882 7 1 1 0 5883 7 8 1 0 5884M END 5885> <ID> (151) 5886192 5887 5888> <NAME> (151) 58891-fluoro-4-iodobenzene 5890 5891> <SOL> (151) 5892-3.13 5893 5894> <SOL_classification> (151) 5895(A) low 5896 5897> <smiles> (151) 5898c1cc(I)ccc1F 5899 5900$$$$ 59011,4-dichlorobenzene 5902 RDKit 2D 5903 5904 8 8 0 0 0 0 0 0 0 0999 V2000 5905 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5906 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5907 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5908 0.0000 2.7000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5909 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5910 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5911 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5912 0.0000 -2.7000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5913 1 2 2 0 5914 2 3 1 0 5915 3 4 1 0 5916 3 5 2 0 5917 5 6 1 0 5918 6 7 2 0 5919 7 1 1 0 5920 7 8 1 0 5921M END 5922> <ID> (152) 5923193 5924 5925> <NAME> (152) 59261,4-dichlorobenzene 5927 5928> <SOL> (152) 5929-3.27 5930 5931> <SOL_classification> (152) 5932(A) low 5933 5934> <smiles> (152) 5935c1cc(Cl)ccc1Cl 5936 5937$$$$ 59381,2-dichlorobenzene 5939 RDKit 2D 5940 5941 8 8 0 0 0 0 0 0 0 0999 V2000 5942 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5943 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5944 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5945 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5946 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5947 -2.3383 -1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5948 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5949 0.0000 -2.7000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5950 1 2 2 0 5951 2 3 1 0 5952 3 4 2 0 5953 4 5 1 0 5954 5 6 1 0 5955 5 7 2 0 5956 7 1 1 0 5957 7 8 1 0 5958M END 5959> <ID> (153) 5960194 5961 5962> <NAME> (153) 59631,2-dichlorobenzene 5964 5965> <SOL> (153) 5966-3.05 5967 5968> <SOL_classification> (153) 5969(A) low 5970 5971> <smiles> (153) 5972c1cccc(Cl)c1Cl 5973 5974$$$$ 59751,3-dichlorobenzene 5976 RDKit 2D 5977 5978 8 8 0 0 0 0 0 0 0 0999 V2000 5979 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5980 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5981 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5982 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5983 -2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5984 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5985 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5986 0.0000 -2.7000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5987 1 2 2 0 5988 2 3 1 0 5989 3 4 2 0 5990 4 5 1 0 5991 4 6 1 0 5992 6 7 2 0 5993 7 1 1 0 5994 7 8 1 0 5995M END 5996> <ID> (154) 5997195 5998 5999> <NAME> (154) 60001,3-dichlorobenzene 6001 6002> <SOL> (154) 6003-3.04 6004 6005> <SOL_classification> (154) 6006(A) low 6007 6008> <smiles> (154) 6009c1ccc(Cl)cc1Cl 6010 6011$$$$ 60121-bromo-3-chlorobenzene 6013 RDKit 2D 6014 6015 8 8 0 0 0 0 0 0 0 0999 V2000 6016 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6017 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6018 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6019 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6020 -2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6021 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6022 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6023 0.0000 -2.7000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 6024 1 2 2 0 6025 2 3 1 0 6026 3 4 2 0 6027 4 5 1 0 6028 4 6 1 0 6029 6 7 2 0 6030 7 1 1 0 6031 7 8 1 0 6032M END 6033> <ID> (155) 6034197 6035 6036> <NAME> (155) 60371-bromo-3-chlorobenzene 6038 6039> <SOL> (155) 6040-3.21 6041 6042> <SOL_classification> (155) 6043(A) low 6044 6045> <smiles> (155) 6046c1ccc(Cl)cc1Br 6047 6048$$$$ 60491-bromo-4-chlorobenzene 6050 RDKit 2D 6051 6052 8 8 0 0 0 0 0 0 0 0999 V2000 6053 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6054 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6055 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6056 0.0000 2.7000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6057 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6058 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6059 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6060 0.0000 -2.7000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 6061 1 2 2 0 6062 2 3 1 0 6063 3 4 1 0 6064 3 5 2 0 6065 5 6 1 0 6066 6 7 2 0 6067 7 1 1 0 6068 7 8 1 0 6069M END 6070> <ID> (156) 6071198 6072 6073> <NAME> (156) 60741-bromo-4-chlorobenzene 6075 6076> <SOL> (156) 6077-3.63 6078 6079> <SOL_classification> (156) 6080(A) low 6081 6082> <smiles> (156) 6083c1cc(Cl)ccc1Br 6084 6085$$$$ 60861,4-dibromobenzene 6087 RDKit 2D 6088 6089 8 8 0 0 0 0 0 0 0 0999 V2000 6090 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6091 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6092 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6093 0.0000 2.7000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 6094 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6095 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6096 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6097 0.0000 -2.7000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 6098 1 2 2 0 6099 2 3 1 0 6100 3 4 1 0 6101 3 5 2 0 6102 5 6 1 0 6103 6 7 2 0 6104 7 1 1 0 6105 7 8 1 0 6106M END 6107> <ID> (157) 6108199 6109 6110> <NAME> (157) 61111,4-dibromobenzene 6112 6113> <SOL> (157) 6114-4.07 6115 6116> <SOL_classification> (157) 6117(A) low 6118 6119> <smiles> (157) 6120c1cc(Br)ccc1Br 6121 6122$$$$ 61231,2-dibromobenzene 6124 RDKit 2D 6125 6126 8 8 0 0 0 0 0 0 0 0999 V2000 6127 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6128 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6129 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6130 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6131 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6132 -2.3383 -1.3500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 6133 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6134 0.0000 -2.7000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 6135 1 2 2 0 6136 2 3 1 0 6137 3 4 2 0 6138 4 5 1 0 6139 5 6 1 0 6140 5 7 2 0 6141 7 1 1 0 6142 7 8 1 0 6143M END 6144> <ID> (158) 6145200 6146 6147> <NAME> (158) 61481,2-dibromobenzene 6149 6150> <SOL> (158) 6151-3.5 6152 6153> <SOL_classification> (158) 6154(A) low 6155 6156> <smiles> (158) 6157c1cccc(Br)c1Br 6158 6159$$$$ 61601,2,4-trichlorobenzene 6161 RDKit 2D 6162 6163 9 9 0 0 0 0 0 0 0 0999 V2000 6164 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6165 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6166 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6167 0.0000 2.7000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6168 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6169 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6170 -2.3383 -1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6171 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6172 0.0000 -2.7000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6173 1 2 2 0 6174 2 3 1 0 6175 3 4 1 0 6176 3 5 2 0 6177 5 6 1 0 6178 6 7 1 0 6179 6 8 2 0 6180 8 1 1 0 6181 8 9 1 0 6182M END 6183> <ID> (159) 6184202 6185 6186> <NAME> (159) 61871,2,4-trichlorobenzene 6188 6189> <SOL> (159) 6190-3.59 6191 6192> <SOL_classification> (159) 6193(A) low 6194 6195> <smiles> (159) 6196c1cc(Cl)cc(Cl)c1Cl 6197 6198$$$$ 61991,2,3-trichlorobenzene 6200 RDKit 2D 6201 6202 9 9 0 0 0 0 0 0 0 0999 V2000 6203 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6204 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6205 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6206 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6207 -2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6208 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6209 -2.3383 -1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6210 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6211 0.0000 -2.7000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6212 1 2 2 0 6213 2 3 1 0 6214 3 4 2 0 6215 4 5 1 0 6216 4 6 1 0 6217 6 7 1 0 6218 6 8 2 0 6219 8 1 1 0 6220 8 9 1 0 6221M END 6222> <ID> (160) 6223203 6224 6225> <NAME> (160) 62261,2,3-trichlorobenzene 6227 6228> <SOL> (160) 6229-4 6230 6231> <SOL_classification> (160) 6232(A) low 6233 6234> <smiles> (160) 6235c1ccc(Cl)c(Cl)c1Cl 6236 6237$$$$ 62381,3,5-trichlorobenzene 6239 RDKit 2D 6240 6241 9 9 0 0 0 0 0 0 0 0999 V2000 6242 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6243 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6244 2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6245 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6246 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6247 -2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6248 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6249 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6250 0.0000 -2.7000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6251 1 2 2 0 6252 2 3 1 0 6253 2 4 1 0 6254 4 5 2 0 6255 5 6 1 0 6256 5 7 1 0 6257 7 8 2 0 6258 8 1 1 0 6259 8 9 1 0 6260M END 6261> <ID> (161) 6262204 6263 6264> <NAME> (161) 62651,3,5-trichlorobenzene 6266 6267> <SOL> (161) 6268-4.48 6269 6270> <SOL_classification> (161) 6271(A) low 6272 6273> <smiles> (161) 6274c1c(Cl)cc(Cl)cc1Cl 6275 6276$$$$ 62771,2,3-tribromobenzene 6278 RDKit 2D 6279 6280 9 9 0 0 0 0 0 0 0 0999 V2000 6281 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6282 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6283 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6284 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6285 -2.3383 1.3500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 6286 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6287 -2.3383 -1.3500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 6288 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6289 0.0000 -2.7000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 6290 1 2 2 0 6291 2 3 1 0 6292 3 4 2 0 6293 4 5 1 0 6294 4 6 1 0 6295 6 7 1 0 6296 6 8 2 0 6297 8 1 1 0 6298 8 9 1 0 6299M END 6300> <ID> (162) 6301205 6302 6303> <NAME> (162) 63041,2,3-tribromobenzene 6305 6306> <SOL> (162) 6307-5.04 6308 6309> <SOL_classification> (162) 6310(A) low 6311 6312> <smiles> (162) 6313c1ccc(Br)c(Br)c1Br 6314 6315$$$$ 63161,2,3,5-tetrafluorobenzene 6317 RDKit 2D 6318 6319 10 10 0 0 0 0 0 0 0 0999 V2000 6320 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6321 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6322 2.3383 1.3500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6323 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6324 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6325 -2.3383 1.3500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6326 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6327 -2.3383 -1.3500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6328 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6329 0.0000 -2.7000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6330 1 2 2 0 6331 2 3 1 0 6332 2 4 1 0 6333 4 5 2 0 6334 5 6 1 0 6335 5 7 1 0 6336 7 8 1 0 6337 7 9 2 0 6338 9 1 1 0 6339 9 10 1 0 6340M END 6341> <ID> (163) 6342207 6343 6344> <NAME> (163) 63451,2,3,5-tetrafluorobenzene 6346 6347> <SOL> (163) 6348-2.31 6349 6350> <SOL_classification> (163) 6351(B) medium 6352 6353> <smiles> (163) 6354c1c(F)cc(F)c(F)c1F 6355 6356$$$$ 63571,2,4,5-tetrafluorobenzene 6358 RDKit 2D 6359 6360 10 10 0 0 0 0 0 0 0 0999 V2000 6361 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6362 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6363 2.3383 1.3500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6364 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6365 0.0000 2.7000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6366 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6367 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6368 -2.3383 -1.3500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6369 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6370 0.0000 -2.7000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6371 1 2 2 0 6372 2 3 1 0 6373 2 4 1 0 6374 4 5 1 0 6375 4 6 2 0 6376 6 7 1 0 6377 7 8 1 0 6378 7 9 2 0 6379 9 1 1 0 6380 9 10 1 0 6381M END 6382> <ID> (164) 6383208 6384 6385> <NAME> (164) 63861,2,4,5-tetrafluorobenzene 6387 6388> <SOL> (164) 6389-2.38 6390 6391> <SOL_classification> (164) 6392(B) medium 6393 6394> <smiles> (164) 6395c1c(F)c(F)cc(F)c1F 6396 6397$$$$ 63981,2,3,5-tetrachlorobenzene 6399 RDKit 2D 6400 6401 10 10 0 0 0 0 0 0 0 0999 V2000 6402 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6403 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6404 2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6405 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6406 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6407 -2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6408 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6409 -2.3383 -1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6410 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6411 0.0000 -2.7000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6412 1 2 2 0 6413 2 3 1 0 6414 2 4 1 0 6415 4 5 2 0 6416 5 6 1 0 6417 5 7 1 0 6418 7 8 1 0 6419 7 9 2 0 6420 9 1 1 0 6421 9 10 1 0 6422M END 6423> <ID> (165) 6424209 6425 6426> <NAME> (165) 64271,2,3,5-tetrachlorobenzene 6428 6429> <SOL> (165) 6430-4.63 6431 6432> <SOL_classification> (165) 6433(A) low 6434 6435> <smiles> (165) 6436c1c(Cl)cc(Cl)c(Cl)c1Cl 6437 6438$$$$ 64391,2,3,4-tetrachlorobenzene 6440 RDKit 2D 6441 6442 10 10 0 0 0 0 0 0 0 0999 V2000 6443 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6444 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6445 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6446 0.0000 2.7000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6447 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6448 -2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6449 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6450 -2.3383 -1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6451 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6452 0.0000 -2.7000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6453 1 2 2 0 6454 2 3 1 0 6455 3 4 1 0 6456 3 5 2 0 6457 5 6 1 0 6458 5 7 1 0 6459 7 8 1 0 6460 7 9 2 0 6461 9 1 1 0 6462 9 10 1 0 6463M END 6464> <ID> (166) 6465210 6466 6467> <NAME> (166) 64681,2,3,4-tetrachlorobenzene 6469 6470> <SOL> (166) 6471-4.57 6472 6473> <SOL_classification> (166) 6474(A) low 6475 6476> <smiles> (166) 6477c1cc(Cl)c(Cl)c(Cl)c1Cl 6478 6479$$$$ 6480iodobenzene 6481 RDKit 2D 6482 6483 7 7 0 0 0 0 0 0 0 0999 V2000 6484 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6485 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6486 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6487 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6488 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6489 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6490 0.0000 -2.7000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 6491 1 2 2 0 6492 2 3 1 0 6493 3 4 2 0 6494 4 5 1 0 6495 5 6 2 0 6496 6 1 1 0 6497 6 7 1 0 6498M END 6499> <ID> (167) 6500212 6501 6502> <NAME> (167) 6503iodobenzene 6504 6505> <SOL> (167) 6506-2.78 6507 6508> <SOL_classification> (167) 6509(B) medium 6510 6511> <smiles> (167) 6512c1ccccc1I 6513 6514$$$$ 6515p-bromotoluene 6516 RDKit 2D 6517 6518 8 8 0 0 0 0 0 0 0 0999 V2000 6519 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6520 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6521 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6522 0.0000 2.7000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 6523 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6524 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6525 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6526 0.0000 -2.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6527 1 2 2 0 6528 2 3 1 0 6529 3 4 1 0 6530 3 5 2 0 6531 5 6 1 0 6532 6 7 2 0 6533 7 1 1 0 6534 7 8 1 0 6535M END 6536> <ID> (168) 6537213 6538 6539> <NAME> (168) 6540p-bromotoluene 6541 6542> <SOL> (168) 6543-3.19 6544 6545> <SOL_classification> (168) 6546(A) low 6547 6548> <smiles> (168) 6549c1cc(Br)ccc1C 6550 6551$$$$ 6552p-fluorobenzyl_chloride 6553 RDKit 2D 6554 6555 9 9 0 0 0 0 0 0 0 0999 V2000 6556 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6557 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6558 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6559 0.0000 2.7000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6560 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6561 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6562 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6563 0.0031 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6564 1.0432 -3.5993 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6565 1 2 2 0 6566 2 3 1 0 6567 3 4 1 0 6568 3 5 2 0 6569 5 6 1 0 6570 6 7 2 0 6571 7 1 1 0 6572 7 8 1 0 6573 8 9 1 0 6574M END 6575> <ID> (169) 6576214 6577 6578> <NAME> (169) 6579p-fluorobenzyl_chloride 6580 6581> <SOL> (169) 6582-2.54 6583 6584> <SOL_classification> (169) 6585(B) medium 6586 6587> <smiles> (169) 6588c1cc(F)ccc1CCl 6589 6590$$$$ 6591p-difluorobenzene 6592 RDKit 2D 6593 6594 8 8 0 0 0 0 0 0 0 0999 V2000 6595 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6596 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6597 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6598 0.0000 2.7000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6599 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6600 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6601 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6602 0.0000 -2.7000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6603 1 2 2 0 6604 2 3 1 0 6605 3 4 1 0 6606 3 5 2 0 6607 5 6 1 0 6608 6 7 2 0 6609 7 1 1 0 6610 7 8 1 0 6611M END 6612> <ID> (170) 6613215 6614 6615> <NAME> (170) 6616p-difluorobenzene 6617 6618> <SOL> (170) 6619-1.97 6620 6621> <SOL_classification> (170) 6622(B) medium 6623 6624> <smiles> (170) 6625c1cc(F)ccc1F 6626 6627$$$$ 6628m-bromotoluene 6629 RDKit 2D 6630 6631 8 8 0 0 0 0 0 0 0 0999 V2000 6632 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6633 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6634 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6635 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6636 -2.3383 1.3500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 6637 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6638 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6639 0.0000 -2.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6640 1 2 2 0 6641 2 3 1 0 6642 3 4 2 0 6643 4 5 1 0 6644 4 6 1 0 6645 6 7 2 0 6646 7 1 1 0 6647 7 8 1 0 6648M END 6649> <ID> (171) 6650217 6651 6652> <NAME> (171) 6653m-bromotoluene 6654 6655> <SOL> (171) 6656-3.52 6657 6658> <SOL_classification> (171) 6659(A) low 6660 6661> <smiles> (171) 6662c1ccc(Br)cc1C 6663 6664$$$$ 6665o-chlorotoluene 6666 RDKit 2D 6667 6668 8 8 0 0 0 0 0 0 0 0999 V2000 6669 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6670 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6671 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6672 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6673 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6674 -2.3383 -1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6675 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6676 0.0000 -2.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6677 1 2 2 0 6678 2 3 1 0 6679 3 4 2 0 6680 4 5 1 0 6681 5 6 1 0 6682 5 7 2 0 6683 7 1 1 0 6684 7 8 1 0 6685M END 6686> <ID> (172) 6687218 6688 6689> <NAME> (172) 6690o-chlorotoluene 6691 6692> <SOL> (172) 6693-3.52 6694 6695> <SOL_classification> (172) 6696(A) low 6697 6698> <smiles> (172) 6699c1cccc(Cl)c1C 6700 6701$$$$ 6702alfa-chlorotoluene 6703 RDKit 2D 6704 6705 8 8 0 0 0 0 0 0 0 0999 V2000 6706 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6707 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6708 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6709 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6710 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6711 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6712 0.0031 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6713 1.0432 -3.5993 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6714 1 2 2 0 6715 2 3 1 0 6716 3 4 2 0 6717 4 5 1 0 6718 5 6 2 0 6719 6 1 1 0 6720 6 7 1 0 6721 7 8 1 0 6722M END 6723> <ID> (173) 6724219 6725 6726> <NAME> (173) 6727alfa-chlorotoluene 6728 6729> <SOL> (173) 6730-2.39 6731 6732> <SOL_classification> (173) 6733(B) medium 6734 6735> <smiles> (173) 6736c1ccccc1CCl 6737 6738$$$$ 6739p-chlorotoluene 6740 RDKit 2D 6741 6742 8 8 0 0 0 0 0 0 0 0999 V2000 6743 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6744 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6745 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6746 0.0000 2.7000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6747 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6748 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6749 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6750 0.0000 -2.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6751 1 2 2 0 6752 2 3 1 0 6753 3 4 1 0 6754 3 5 2 0 6755 5 6 1 0 6756 6 7 2 0 6757 7 1 1 0 6758 7 8 1 0 6759M END 6760> <ID> (174) 6761220 6762 6763> <NAME> (174) 6764p-chlorotoluene 6765 6766> <SOL> (174) 6767-3.08 6768 6769> <SOL_classification> (174) 6770(A) low 6771 6772> <smiles> (174) 6773c1cc(Cl)ccc1C 6774 6775$$$$ 67762-chlorobiphenyl 6777 RDKit 2D 6778 6779 13 14 0 0 0 0 0 0 0 0999 V2000 6780 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6781 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6782 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6783 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6784 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6785 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6786 0.0000 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6787 -1.2978 -3.7529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6788 -2.3380 -3.1546 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6789 -1.2955 -5.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6790 0.0048 -6.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6791 1.3026 -5.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6792 1.3002 -3.7488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6793 1 2 2 0 6794 2 3 1 0 6795 3 4 2 0 6796 4 5 1 0 6797 5 6 2 0 6798 6 1 1 0 6799 6 7 1 0 6800 7 8 2 0 6801 8 9 1 0 6802 8 10 1 0 6803 10 11 2 0 6804 11 12 1 0 6805 12 13 2 0 6806 13 7 1 0 6807M END 6808> <ID> (175) 6809222 6810 6811> <NAME> (175) 68122-chlorobiphenyl 6813 6814> <SOL> (175) 6815-4.54 6816 6817> <SOL_classification> (175) 6818(A) low 6819 6820> <smiles> (175) 6821c1ccccc1c2c(Cl)cccc2 6822 6823$$$$ 68243-chlorobiphenyl 6825 RDKit 2D 6826 6827 13 14 0 0 0 0 0 0 0 0999 V2000 6828 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6829 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6830 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6831 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6832 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6833 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6834 0.0000 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6835 -1.2978 -3.7529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6836 -1.2955 -5.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6837 -2.3337 -5.8546 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6838 0.0048 -6.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6839 1.3026 -5.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6840 1.3002 -3.7488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6841 1 2 2 0 6842 2 3 1 0 6843 3 4 2 0 6844 4 5 1 0 6845 5 6 2 0 6846 6 1 1 0 6847 6 7 1 0 6848 7 8 2 0 6849 8 9 1 0 6850 9 10 1 0 6851 9 11 2 0 6852 11 12 1 0 6853 12 13 2 0 6854 13 7 1 0 6855M END 6856> <ID> (176) 6857223 6858 6859> <NAME> (176) 68603-chlorobiphenyl 6861 6862> <SOL> (176) 6863-4.88 6864 6865> <SOL_classification> (176) 6866(A) low 6867 6868> <smiles> (176) 6869c1ccccc1c2cc(Cl)ccc2 6870 6871$$$$ 68724,4ﾴ-PCB 6873 RDKit 2D 6874 6875 14 15 0 0 0 0 0 0 0 0999 V2000 6876 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6877 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6878 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6879 0.0000 2.7000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6880 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6881 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6882 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6883 0.0000 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6884 -1.2978 -3.7529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6885 -1.2955 -5.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6886 0.0048 -6.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6887 0.0067 -7.2009 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6888 1.3026 -5.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6889 1.3002 -3.7488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6890 1 2 2 0 6891 2 3 1 0 6892 3 4 1 0 6893 3 5 2 0 6894 5 6 1 0 6895 6 7 2 0 6896 7 1 1 0 6897 7 8 1 0 6898 8 9 2 0 6899 9 10 1 0 6900 10 11 2 0 6901 11 12 1 0 6902 11 13 1 0 6903 13 14 2 0 6904 14 8 1 0 6905M END 6906> <ID> (177) 6907224 6908 6909> <NAME> (177) 69104,4ﾴ-PCB 6911 6912> <SOL> (177) 6913-6.56 6914 6915> <SOL_classification> (177) 6916(A) low 6917 6918> <smiles> (177) 6919c1cc(Cl)ccc1c2ccc(Cl)cc2 6920 6921$$$$ 69222,2ﾴ-PCB 6923 RDKit 2D 6924 6925 14 15 0 0 0 0 0 0 0 0999 V2000 6926 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6927 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6928 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6929 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6930 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6931 -2.3383 -1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6932 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6933 0.0000 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6934 -1.2978 -3.7529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6935 -2.3380 -3.1546 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6936 -1.2955 -5.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6937 0.0048 -6.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6938 1.3026 -5.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6939 1.3002 -3.7488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6940 1 2 2 0 6941 2 3 1 0 6942 3 4 2 0 6943 4 5 1 0 6944 5 6 1 0 6945 5 7 2 0 6946 7 1 1 0 6947 7 8 1 0 6948 8 9 2 0 6949 9 10 1 0 6950 9 11 1 0 6951 11 12 2 0 6952 12 13 1 0 6953 13 14 2 0 6954 14 8 1 0 6955M END 6956> <ID> (178) 6957225 6958 6959> <NAME> (178) 69602,2ﾴ-PCB 6961 6962> <SOL> (178) 6963-5.27 6964 6965> <SOL_classification> (178) 6966(A) low 6967 6968> <smiles> (178) 6969c1cccc(Cl)c1c2c(Cl)cccc2 6970 6971$$$$ 69723,3ﾴ-PCB 6973 RDKit 2D 6974 6975 14 15 0 0 0 0 0 0 0 0999 V2000 6976 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6977 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6978 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6979 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6980 -2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6981 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6982 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6983 0.0000 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6984 -1.2978 -3.7529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6985 -1.2955 -5.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6986 -2.3337 -5.8546 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6987 0.0048 -6.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6988 1.3026 -5.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6989 1.3002 -3.7488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6990 1 2 2 0 6991 2 3 1 0 6992 3 4 2 0 6993 4 5 1 0 6994 4 6 1 0 6995 6 7 2 0 6996 7 1 1 0 6997 7 8 1 0 6998 8 9 2 0 6999 9 10 1 0 7000 10 11 1 0 7001 10 12 2 0 7002 12 13 1 0 7003 13 14 2 0 7004 14 8 1 0 7005M END 7006> <ID> (179) 7007227 7008 7009> <NAME> (179) 70103,3ﾴ-PCB 7011 7012> <SOL> (179) 7013-5.8 7014 7015> <SOL_classification> (179) 7016(A) low 7017 7018> <smiles> (179) 7019c1ccc(Cl)cc1c2cc(Cl)ccc2 7020 7021$$$$ 70223,4-PCB 7023 RDKit 2D 7024 7025 14 15 0 0 0 0 0 0 0 0999 V2000 7026 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7027 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7028 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7029 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7030 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7031 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7032 0.0000 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7033 -1.2978 -3.7529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7034 -1.2955 -5.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7035 -2.3337 -5.8546 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7036 0.0048 -6.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7037 0.0067 -7.2009 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7038 1.3026 -5.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7039 1.3002 -3.7488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7040 1 2 2 0 7041 2 3 1 0 7042 3 4 2 0 7043 4 5 1 0 7044 5 6 2 0 7045 6 1 1 0 7046 6 7 1 0 7047 7 8 2 0 7048 8 9 1 0 7049 9 10 1 0 7050 9 11 2 0 7051 11 12 1 0 7052 11 13 1 0 7053 13 14 2 0 7054 14 7 1 0 7055M END 7056> <ID> (180) 7057228 7058 7059> <NAME> (180) 70603,4-PCB 7061 7062> <SOL> (180) 7063-6.39 7064 7065> <SOL_classification> (180) 7066(A) low 7067 7068> <smiles> (180) 7069c1ccccc1c2cc(Cl)c(Cl)cc2 7070 7071$$$$ 70722,4-PCB 7073 RDKit 2D 7074 7075 14 15 0 0 0 0 0 0 0 0999 V2000 7076 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7077 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7078 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7079 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7080 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7081 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7082 0.0000 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7083 -1.2978 -3.7529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7084 -2.3380 -3.1546 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7085 -1.2955 -5.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7086 0.0048 -6.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7087 0.0067 -7.2009 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7088 1.3026 -5.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7089 1.3002 -3.7488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7090 1 2 2 0 7091 2 3 1 0 7092 3 4 2 0 7093 4 5 1 0 7094 5 6 2 0 7095 6 1 1 0 7096 6 7 1 0 7097 7 8 2 0 7098 8 9 1 0 7099 8 10 1 0 7100 10 11 2 0 7101 11 12 1 0 7102 11 13 1 0 7103 13 14 2 0 7104 14 7 1 0 7105M END 7106> <ID> (181) 7107229 7108 7109> <NAME> (181) 71102,4-PCB 7111 7112> <SOL> (181) 7113-5.25 7114 7115> <SOL_classification> (181) 7116(A) low 7117 7118> <smiles> (181) 7119c1ccccc1c2c(Cl)cc(Cl)cc2 7120 7121$$$$ 71222,6-PCB 7123 RDKit 2D 7124 7125 14 15 0 0 0 0 0 0 0 0999 V2000 7126 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7127 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7128 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7129 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7130 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7131 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7132 0.0000 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7133 -1.2978 -3.7529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7134 -2.3380 -3.1546 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7135 -1.2955 -5.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7136 0.0048 -6.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7137 1.3026 -5.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7138 1.3002 -3.7488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7139 2.3385 -3.1472 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7140 1 2 2 0 7141 2 3 1 0 7142 3 4 2 0 7143 4 5 1 0 7144 5 6 2 0 7145 6 1 1 0 7146 6 7 1 0 7147 7 8 2 0 7148 8 9 1 0 7149 8 10 1 0 7150 10 11 2 0 7151 11 12 1 0 7152 12 13 2 0 7153 13 7 1 0 7154 13 14 1 0 7155M END 7156> <ID> (182) 7157230 7158 7159> <NAME> (182) 71602,6-PCB 7161 7162> <SOL> (182) 7163-5.21 7164 7165> <SOL_classification> (182) 7166(A) low 7167 7168> <smiles> (182) 7169c1ccccc1c2c(Cl)cccc2Cl 7170 7171$$$$ 71722,4,5-PCB 7173 RDKit 2D 7174 7175 15 16 0 0 0 0 0 0 0 0999 V2000 7176 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7177 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7178 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7179 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7180 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7181 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7182 0.0000 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7183 -1.2978 -3.7529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7184 -2.3380 -3.1546 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7185 -1.2955 -5.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7186 0.0048 -6.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7187 0.0067 -7.2009 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7188 1.3026 -5.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7189 2.3428 -5.8471 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7190 1.3002 -3.7488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7191 1 2 2 0 7192 2 3 1 0 7193 3 4 2 0 7194 4 5 1 0 7195 5 6 2 0 7196 6 1 1 0 7197 6 7 1 0 7198 7 8 2 0 7199 8 9 1 0 7200 8 10 1 0 7201 10 11 2 0 7202 11 12 1 0 7203 11 13 1 0 7204 13 14 1 0 7205 13 15 2 0 7206 15 7 1 0 7207M END 7208> <ID> (183) 7209232 7210 7211> <NAME> (183) 72122,4,5-PCB 7213 7214> <SOL> (183) 7215-6.27 7216 7217> <SOL_classification> (183) 7218(A) low 7219 7220> <smiles> (183) 7221c1ccccc1c2c(Cl)cc(Cl)c(Cl)c2 7222 7223$$$$ 72242,4ﾴ,5-PCB 7225 RDKit 2D 7226 7227 15 16 0 0 0 0 0 0 0 0999 V2000 7228 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7229 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7230 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7231 0.0000 2.7000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7232 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7233 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7234 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7235 0.0000 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7236 -1.2978 -3.7529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7237 -2.3380 -3.1546 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7238 -1.2955 -5.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7239 0.0048 -6.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7240 1.3026 -5.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7241 2.3428 -5.8471 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7242 1.3002 -3.7488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7243 1 2 2 0 7244 2 3 1 0 7245 3 4 1 0 7246 3 5 2 0 7247 5 6 1 0 7248 6 7 2 0 7249 7 1 1 0 7250 7 8 1 0 7251 8 9 2 0 7252 9 10 1 0 7253 9 11 1 0 7254 11 12 2 0 7255 12 13 1 0 7256 13 14 1 0 7257 13 15 2 0 7258 15 8 1 0 7259M END 7260> <ID> (184) 7261233 7262 7263> <NAME> (184) 72642,4ﾴ,5-PCB 7265 7266> <SOL> (184) 7267-6.25 7268 7269> <SOL_classification> (184) 7270(A) low 7271 7272> <smiles> (184) 7273c1cc(Cl)ccc1c2c(Cl)ccc(Cl)c2 7274 7275$$$$ 72762,4,6-PCB 7277 RDKit 2D 7278 7279 15 16 0 0 0 0 0 0 0 0999 V2000 7280 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7281 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7282 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7283 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7284 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7285 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7286 0.0000 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7287 -1.2978 -3.7529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7288 -2.3380 -3.1546 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7289 -1.2955 -5.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7290 0.0048 -6.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7291 0.0067 -7.2009 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7292 1.3026 -5.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7293 1.3002 -3.7488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7294 2.3385 -3.1472 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7295 1 2 2 0 7296 2 3 1 0 7297 3 4 2 0 7298 4 5 1 0 7299 5 6 2 0 7300 6 1 1 0 7301 6 7 1 0 7302 7 8 2 0 7303 8 9 1 0 7304 8 10 1 0 7305 10 11 2 0 7306 11 12 1 0 7307 11 13 1 0 7308 13 14 2 0 7309 14 7 1 0 7310 14 15 1 0 7311M END 7312> <ID> (185) 7313234 7314 7315> <NAME> (185) 73162,4,6-PCB 7317 7318> <SOL> (185) 7319-6.14 7320 7321> <SOL_classification> (185) 7322(A) low 7323 7324> <smiles> (185) 7325c1ccccc1c2c(Cl)cc(Cl)cc2Cl 7326 7327$$$$ 73282,3ﾴ,5-PCB 7329 RDKit 2D 7330 7331 15 16 0 0 0 0 0 0 0 0999 V2000 7332 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7333 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7334 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7335 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7336 -2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7337 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7338 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7339 0.0000 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7340 -1.2978 -3.7529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7341 -2.3380 -3.1546 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7342 -1.2955 -5.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7343 0.0048 -6.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7344 1.3026 -5.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7345 2.3428 -5.8471 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7346 1.3002 -3.7488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7347 1 2 2 0 7348 2 3 1 0 7349 3 4 2 0 7350 4 5 1 0 7351 4 6 1 0 7352 6 7 2 0 7353 7 1 1 0 7354 7 8 1 0 7355 8 9 2 0 7356 9 10 1 0 7357 9 11 1 0 7358 11 12 2 0 7359 12 13 1 0 7360 13 14 1 0 7361 13 15 2 0 7362 15 8 1 0 7363M END 7364> <ID> (186) 7365235 7366 7367> <NAME> (186) 73682,3ﾴ,5-PCB 7369 7370> <SOL> (186) 7371-6.01 7372 7373> <SOL_classification> (186) 7374(A) low 7375 7376> <smiles> (186) 7377c1ccc(Cl)cc1c2c(Cl)ccc(Cl)c2 7378 7379$$$$ 73802,3,4ﾴ-PCB 7381 RDKit 2D 7382 7383 15 16 0 0 0 0 0 0 0 0999 V2000 7384 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7385 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7386 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7387 0.0000 2.7000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7388 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7389 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7390 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7391 0.0000 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7392 -1.2978 -3.7529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7393 -2.3380 -3.1546 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7394 -1.2955 -5.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7395 -2.3337 -5.8546 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7396 0.0048 -6.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7397 1.3026 -5.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7398 1.3002 -3.7488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7399 1 2 2 0 7400 2 3 1 0 7401 3 4 1 0 7402 3 5 2 0 7403 5 6 1 0 7404 6 7 2 0 7405 7 1 1 0 7406 7 8 1 0 7407 8 9 2 0 7408 9 10 1 0 7409 9 11 1 0 7410 11 12 1 0 7411 11 13 2 0 7412 13 14 1 0 7413 14 15 2 0 7414 15 8 1 0 7415M END 7416> <ID> (187) 7417237 7418 7419> <NAME> (187) 74202,3,4ﾴ-PCB 7421 7422> <SOL> (187) 7423-6.26 7424 7425> <SOL_classification> (187) 7426(A) low 7427 7428> <smiles> (187) 7429c1cc(Cl)ccc1c2c(Cl)c(Cl)ccc2 7430 7431$$$$ 74322,4,4ﾴ-PCB 7433 RDKit 2D 7434 7435 15 16 0 0 0 0 0 0 0 0999 V2000 7436 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7437 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7438 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7439 0.0000 2.7000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7440 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7441 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7442 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7443 0.0000 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7444 -1.2978 -3.7529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7445 -2.3380 -3.1546 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7446 -1.2955 -5.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7447 0.0048 -6.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7448 0.0067 -7.2009 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7449 1.3026 -5.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7450 1.3002 -3.7488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7451 1 2 2 0 7452 2 3 1 0 7453 3 4 1 0 7454 3 5 2 0 7455 5 6 1 0 7456 6 7 2 0 7457 7 1 1 0 7458 7 8 1 0 7459 8 9 2 0 7460 9 10 1 0 7461 9 11 1 0 7462 11 12 2 0 7463 12 13 1 0 7464 12 14 1 0 7465 14 15 2 0 7466 15 8 1 0 7467M END 7468> <ID> (188) 7469238 7470 7471> <NAME> (188) 74722,4,4ﾴ-PCB 7473 7474> <SOL> (188) 7475-6.21 7476 7477> <SOL_classification> (188) 7478(A) low 7479 7480> <smiles> (188) 7481c1cc(Cl)ccc1c2c(Cl)cc(Cl)cc2 7482 7483$$$$ 74842,3,6-PCB 7485 RDKit 2D 7486 7487 15 16 0 0 0 0 0 0 0 0999 V2000 7488 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7489 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7490 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7491 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7492 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7493 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7494 0.0000 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7495 -1.2978 -3.7529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7496 -2.3380 -3.1546 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7497 -1.2955 -5.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7498 -2.3337 -5.8546 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7499 0.0048 -6.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7500 1.3026 -5.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7501 1.3002 -3.7488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7502 2.3385 -3.1472 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7503 1 2 2 0 7504 2 3 1 0 7505 3 4 2 0 7506 4 5 1 0 7507 5 6 2 0 7508 6 1 1 0 7509 6 7 1 0 7510 7 8 2 0 7511 8 9 1 0 7512 8 10 1 0 7513 10 11 1 0 7514 10 12 2 0 7515 12 13 1 0 7516 13 14 2 0 7517 14 7 1 0 7518 14 15 1 0 7519M END 7520> <ID> (189) 7521239 7522 7523> <NAME> (189) 75242,3,6-PCB 7525 7526> <SOL> (189) 7527-6.29 7528 7529> <SOL_classification> (189) 7530(A) low 7531 7532> <smiles> (189) 7533c1ccccc1c2c(Cl)c(Cl)ccc2Cl 7534 7535$$$$ 75362,2ﾴ,3,3ﾴ-PCB 7537 RDKit 2D 7538 7539 16 17 0 0 0 0 0 0 0 0999 V2000 7540 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7541 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7542 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7543 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7544 -2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7545 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7546 -2.3383 -1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7547 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7548 0.0000 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7549 -1.2978 -3.7529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7550 -2.3380 -3.1546 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7551 -1.2955 -5.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7552 -2.3337 -5.8546 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7553 0.0048 -6.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7554 1.3026 -5.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7555 1.3002 -3.7488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7556 1 2 2 0 7557 2 3 1 0 7558 3 4 2 0 7559 4 5 1 0 7560 4 6 1 0 7561 6 7 1 0 7562 6 8 2 0 7563 8 1 1 0 7564 8 9 1 0 7565 9 10 2 0 7566 10 11 1 0 7567 10 12 1 0 7568 12 13 1 0 7569 12 14 2 0 7570 14 15 1 0 7571 15 16 2 0 7572 16 9 1 0 7573M END 7574> <ID> (190) 7575240 7576 7577> <NAME> (190) 75782,2ﾴ,3,3ﾴ-PCB 7579 7580> <SOL> (190) 7581-7.28 7582 7583> <SOL_classification> (190) 7584(A) low 7585 7586> <smiles> (190) 7587c1ccc(Cl)c(Cl)c1c2c(Cl)c(Cl)ccc2 7588 7589$$$$ 75902,3ﾴ,4,4ﾴ-PCB 7591 RDKit 2D 7592 7593 16 17 0 0 0 0 0 0 0 0999 V2000 7594 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7595 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7596 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7597 0.0000 2.7000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7598 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7599 -2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7600 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7601 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7602 0.0000 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7603 -1.2978 -3.7529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7604 -2.3380 -3.1546 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7605 -1.2955 -5.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7606 0.0048 -6.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7607 0.0067 -7.2009 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7608 1.3026 -5.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7609 1.3002 -3.7488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7610 1 2 2 0 7611 2 3 1 0 7612 3 4 1 0 7613 3 5 2 0 7614 5 6 1 0 7615 5 7 1 0 7616 7 8 2 0 7617 8 1 1 0 7618 8 9 1 0 7619 9 10 2 0 7620 10 11 1 0 7621 10 12 1 0 7622 12 13 2 0 7623 13 14 1 0 7624 13 15 1 0 7625 15 16 2 0 7626 16 9 1 0 7627M END 7628> <ID> (191) 7629242 7630 7631> <NAME> (191) 76322,3ﾴ,4,4ﾴ-PCB 7633 7634> <SOL> (191) 7635-7.8 7636 7637> <SOL_classification> (191) 7638(A) low 7639 7640> <smiles> (191) 7641c1cc(Cl)c(Cl)cc1c2c(Cl)cc(Cl)cc2 7642 7643$$$$ 76442,2ﾴ,3,5ﾴ-PCB 7645 RDKit 2D 7646 7647 16 17 0 0 0 0 0 0 0 0999 V2000 7648 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7649 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7650 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7651 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7652 -2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7653 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7654 -2.3383 -1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7655 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7656 0.0000 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7657 -1.2978 -3.7529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7658 -2.3380 -3.1546 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7659 -1.2955 -5.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7660 0.0048 -6.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7661 1.3026 -5.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7662 2.3428 -5.8471 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7663 1.3002 -3.7488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7664 1 2 2 0 7665 2 3 1 0 7666 3 4 2 0 7667 4 5 1 0 7668 4 6 1 0 7669 6 7 1 0 7670 6 8 2 0 7671 8 1 1 0 7672 8 9 1 0 7673 9 10 2 0 7674 10 11 1 0 7675 10 12 1 0 7676 12 13 2 0 7677 13 14 1 0 7678 14 15 1 0 7679 14 16 2 0 7680 16 9 1 0 7681M END 7682> <ID> (192) 7683243 7684 7685> <NAME> (192) 76862,2ﾴ,3,5ﾴ-PCB 7687 7688> <SOL> (192) 7689-6.47 7690 7691> <SOL_classification> (192) 7692(A) low 7693 7694> <smiles> (192) 7695c1ccc(Cl)c(Cl)c1c2c(Cl)ccc(Cl)c2 7696 7697$$$$ 76982,2ﾴ,4,5ﾴ-PCB 7699 RDKit 2D 7700 7701 16 17 0 0 0 0 0 0 0 0999 V2000 7702 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7703 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7704 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7705 0.0000 2.7000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7706 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7707 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7708 -2.3383 -1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7709 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7710 0.0000 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7711 -1.2978 -3.7529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7712 -2.3380 -3.1546 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7713 -1.2955 -5.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7714 0.0048 -6.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7715 1.3026 -5.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7716 2.3428 -5.8471 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7717 1.3002 -3.7488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7718 1 2 2 0 7719 2 3 1 0 7720 3 4 1 0 7721 3 5 2 0 7722 5 6 1 0 7723 6 7 1 0 7724 6 8 2 0 7725 8 1 1 0 7726 8 9 1 0 7727 9 10 2 0 7728 10 11 1 0 7729 10 12 1 0 7730 12 13 2 0 7731 13 14 1 0 7732 14 15 1 0 7733 14 16 2 0 7734 16 9 1 0 7735M END 7736> <ID> (193) 7737244 7738 7739> <NAME> (193) 77402,2ﾴ,4,5ﾴ-PCB 7741 7742> <SOL> (193) 7743-6.57 7744 7745> <SOL_classification> (193) 7746(A) low 7747 7748> <smiles> (193) 7749c1cc(Cl)cc(Cl)c1c2c(Cl)ccc(Cl)c2 7750 7751$$$$ 77522,2ﾴ,5,5ﾴ-PCB 7753 RDKit 2D 7754 7755 16 17 0 0 0 0 0 0 0 0999 V2000 7756 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7757 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7758 2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7759 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7760 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7761 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7762 -2.3383 -1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7763 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7764 0.0000 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7765 -1.2978 -3.7529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7766 -2.3380 -3.1546 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7767 -1.2955 -5.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7768 0.0048 -6.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7769 1.3026 -5.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7770 2.3428 -5.8471 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7771 1.3002 -3.7488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7772 1 2 2 0 7773 2 3 1 0 7774 2 4 1 0 7775 4 5 2 0 7776 5 6 1 0 7777 6 7 1 0 7778 6 8 2 0 7779 8 1 1 0 7780 8 9 1 0 7781 9 10 2 0 7782 10 11 1 0 7783 10 12 1 0 7784 12 13 2 0 7785 13 14 1 0 7786 14 15 1 0 7787 14 16 2 0 7788 16 9 1 0 7789M END 7790> <ID> (194) 7791245 7792 7793> <NAME> (194) 77942,2ﾴ,5,5ﾴ-PCB 7795 7796> <SOL> (194) 7797-7 7798 7799> <SOL_classification> (194) 7800(A) low 7801 7802> <smiles> (194) 7803c1c(Cl)ccc(Cl)c1c2c(Cl)ccc(Cl)c2 7804 7805$$$$ 78062,2ﾴ,6,6ﾴ-PCB 7807 RDKit 2D 7808 7809 16 17 0 0 0 0 0 0 0 0999 V2000 7810 2.3383 -1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7811 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7812 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7813 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7814 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7815 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7816 -2.3383 -1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7817 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7818 0.0000 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7819 -1.2978 -3.7529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7820 -2.3380 -3.1546 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7821 -1.2955 -5.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7822 0.0048 -6.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7823 1.3026 -5.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7824 1.3002 -3.7488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7825 2.3385 -3.1472 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7826 1 2 1 0 7827 2 3 2 0 7828 3 4 1 0 7829 4 5 2 0 7830 5 6 1 0 7831 6 7 1 0 7832 6 8 2 0 7833 8 2 1 0 7834 8 9 1 0 7835 9 10 2 0 7836 10 11 1 0 7837 10 12 1 0 7838 12 13 2 0 7839 13 14 1 0 7840 14 15 2 0 7841 15 9 1 0 7842 15 16 1 0 7843M END 7844> <ID> (195) 7845247 7846 7847> <NAME> (195) 78482,2ﾴ,6,6ﾴ-PCB 7849 7850> <SOL> (195) 7851-7.39 7852 7853> <SOL_classification> (195) 7854(A) low 7855 7856> <smiles> (195) 7857Clc1cccc(Cl)c1c2c(Cl)cccc2Cl 7858 7859$$$$ 78602,3ﾴ,4ﾴ,5-PCB 7861 RDKit 2D 7862 7863 16 17 0 0 0 0 0 0 0 0999 V2000 7864 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7865 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7866 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7867 0.0000 2.7000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7868 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7869 -2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7870 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7871 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7872 0.0000 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7873 -1.2978 -3.7529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7874 -2.3380 -3.1546 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7875 -1.2955 -5.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7876 0.0048 -6.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7877 1.3026 -5.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7878 2.3428 -5.8471 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7879 1.3002 -3.7488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7880 1 2 2 0 7881 2 3 1 0 7882 3 4 1 0 7883 3 5 2 0 7884 5 6 1 0 7885 5 7 1 0 7886 7 8 2 0 7887 8 1 1 0 7888 8 9 1 0 7889 9 10 2 0 7890 10 11 1 0 7891 10 12 1 0 7892 12 13 2 0 7893 13 14 1 0 7894 14 15 1 0 7895 14 16 2 0 7896 16 9 1 0 7897M END 7898> <ID> (196) 7899248 7900 7901> <NAME> (196) 79022,3ﾴ,4ﾴ,5-PCB 7903 7904> <SOL> (196) 7905-7.25 7906 7907> <SOL_classification> (196) 7908(A) low 7909 7910> <smiles> (196) 7911c1cc(Cl)c(Cl)cc1c2c(Cl)ccc(Cl)c2 7912 7913$$$$ 79142,2ﾴ,4,4ﾴ-PCB 7915 RDKit 2D 7916 7917 16 17 0 0 0 0 0 0 0 0999 V2000 7918 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7919 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7920 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7921 0.0000 2.7000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7922 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7923 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7924 -2.3383 -1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7925 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7926 0.0000 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7927 -1.2978 -3.7529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7928 -2.3380 -3.1546 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7929 -1.2955 -5.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7930 0.0048 -6.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7931 0.0067 -7.2009 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7932 1.3026 -5.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7933 1.3002 -3.7488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7934 1 2 2 0 7935 2 3 1 0 7936 3 4 1 0 7937 3 5 2 0 7938 5 6 1 0 7939 6 7 1 0 7940 6 8 2 0 7941 8 1 1 0 7942 8 9 1 0 7943 9 10 2 0 7944 10 11 1 0 7945 10 12 1 0 7946 12 13 2 0 7947 13 14 1 0 7948 13 15 1 0 7949 15 16 2 0 7950 16 9 1 0 7951M END 7952> <ID> (197) 7953249 7954 7955> <NAME> (197) 79562,2ﾴ,4,4ﾴ-PCB 7957 7958> <SOL> (197) 7959-6.51 7960 7961> <SOL_classification> (197) 7962(A) low 7963 7964> <smiles> (197) 7965c1cc(Cl)cc(Cl)c1c2c(Cl)cc(Cl)cc2 7966 7967$$$$ 79682,2ﾴ,3,3ﾴ,4-PCB 7969 RDKit 2D 7970 7971 17 18 0 0 0 0 0 0 0 0999 V2000 7972 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7973 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7974 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7975 0.0000 2.7000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7976 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7977 -2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7978 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7979 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7980 0.0000 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7981 -1.2978 -3.7529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7982 -2.3380 -3.1546 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7983 -1.2955 -5.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7984 -2.3337 -5.8546 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7985 0.0048 -6.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7986 0.0067 -7.2009 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7987 1.3026 -5.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7988 1.3002 -3.7488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7989 1 2 2 0 7990 2 3 1 0 7991 3 4 1 0 7992 3 5 2 0 7993 5 6 1 0 7994 5 7 1 0 7995 7 8 2 0 7996 8 1 1 0 7997 8 9 1 0 7998 9 10 2 0 7999 10 11 1 0 8000 10 12 1 0 8001 12 13 1 0 8002 12 14 2 0 8003 14 15 1 0 8004 14 16 1 0 8005 16 17 2 0 8006 17 9 1 0 8007M END 8008> <ID> (198) 8009250 8010 8011> <NAME> (198) 80122,2ﾴ,3,3ﾴ,4-PCB 8013 8014> <SOL> (198) 8015-7.05 8016 8017> <SOL_classification> (198) 8018(A) low 8019 8020> <smiles> (198) 8021c1cc(Cl)c(Cl)cc1c2c(Cl)c(Cl)c(Cl)cc2 8022 8023$$$$ 80242,2,4,6,6ﾴ-PCB 8025 RDKit 2D 8026 8027 17 18 0 0 0 0 0 0 0 0999 V2000 8028 2.3383 -1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8029 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8030 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8031 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8032 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8033 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8034 -2.3383 -1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8035 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8036 0.0000 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8037 -1.2978 -3.7529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8038 -2.3380 -3.1546 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8039 -1.2955 -5.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8040 0.0048 -6.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8041 0.0067 -7.2009 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8042 1.3026 -5.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8043 1.3002 -3.7488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8044 2.3385 -3.1472 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8045 1 2 1 0 8046 2 3 2 0 8047 3 4 1 0 8048 4 5 2 0 8049 5 6 1 0 8050 6 7 1 0 8051 6 8 2 0 8052 8 2 1 0 8053 8 9 1 0 8054 9 10 2 0 8055 10 11 1 0 8056 10 12 1 0 8057 12 13 2 0 8058 13 14 1 0 8059 13 15 1 0 8060 15 16 2 0 8061 16 9 1 0 8062 16 17 1 0 8063M END 8064> <ID> (199) 8065252 8066 8067> <NAME> (199) 80682,2,4,6,6ﾴ-PCB 8069 8070> <SOL> (199) 8071-7.32 8072 8073> <SOL_classification> (199) 8074(A) low 8075 8076> <smiles> (199) 8077Clc1cccc(Cl)c1c2c(Cl)cc(Cl)cc2Cl 8078 8079$$$$ 80802,3ﾴ,4,4ﾴ,5-PCB 8081 RDKit 2D 8082 8083 17 18 0 0 0 0 0 0 0 0999 V2000 8084 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8085 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8086 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8087 0.0000 2.7000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8088 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8089 -2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8090 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8091 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8092 0.0000 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8093 -1.2978 -3.7529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8094 -2.3380 -3.1546 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8095 -1.2955 -5.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8096 0.0048 -6.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8097 0.0067 -7.2009 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8098 1.3026 -5.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8099 2.3428 -5.8471 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8100 1.3002 -3.7488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8101 1 2 2 0 8102 2 3 1 0 8103 3 4 1 0 8104 3 5 2 0 8105 5 6 1 0 8106 5 7 1 0 8107 7 8 2 0 8108 8 1 1 0 8109 8 9 1 0 8110 9 10 2 0 8111 10 11 1 0 8112 10 12 1 0 8113 12 13 2 0 8114 13 14 1 0 8115 13 15 1 0 8116 15 16 1 0 8117 15 17 2 0 8118 17 9 1 0 8119M END 8120> <ID> (200) 8121253 8122 8123> <NAME> (200) 81242,3ﾴ,4,4ﾴ,5-PCB 8125 8126> <SOL> (200) 8127-7.39 8128 8129> <SOL_classification> (200) 8130(A) low 8131 8132> <smiles> (200) 8133c1cc(Cl)c(Cl)cc1c2c(Cl)cc(Cl)c(Cl)c2 8134 8135$$$$ 81362,2ﾴ,3,4,5-PCB 8137 RDKit 2D 8138 8139 17 18 0 0 0 0 0 0 0 0999 V2000 8140 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8141 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8142 2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8143 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8144 0.0000 2.7000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8145 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8146 -2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8147 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8148 -2.3383 -1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8149 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8150 0.0000 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8151 -1.2978 -3.7529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8152 -2.3380 -3.1546 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8153 -1.2955 -5.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8154 0.0048 -6.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8155 1.3026 -5.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8156 1.3002 -3.7488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8157 1 2 2 0 8158 2 3 1 0 8159 2 4 1 0 8160 4 5 1 0 8161 4 6 2 0 8162 6 7 1 0 8163 6 8 1 0 8164 8 9 1 0 8165 8 10 2 0 8166 10 1 1 0 8167 10 11 1 0 8168 11 12 2 0 8169 12 13 1 0 8170 12 14 1 0 8171 14 15 2 0 8172 15 16 1 0 8173 16 17 2 0 8174 17 11 1 0 8175M END 8176> <ID> (201) 8177254 8178 8179> <NAME> (201) 81802,2ﾴ,3,4,5-PCB 8181 8182> <SOL> (201) 8183-7.21 8184 8185> <SOL_classification> (201) 8186(A) low 8187 8188> <smiles> (201) 8189c1c(Cl)c(Cl)c(Cl)c(Cl)c1c2c(Cl)cccc2 8190 8191$$$$ 81922,2ﾴ,3,4,6-PCB 8193 RDKit 2D 8194 8195 17 18 0 0 0 0 0 0 0 0999 V2000 8196 2.3383 -1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8197 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8198 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8199 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8200 0.0000 2.7000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8201 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8202 -2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8203 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8204 -2.3383 -1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8205 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8206 0.0000 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8207 -1.2978 -3.7529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8208 -2.3380 -3.1546 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8209 -1.2955 -5.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8210 0.0048 -6.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8211 1.3026 -5.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8212 1.3002 -3.7488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8213 1 2 1 0 8214 2 3 2 0 8215 3 4 1 0 8216 4 5 1 0 8217 4 6 2 0 8218 6 7 1 0 8219 6 8 1 0 8220 8 9 1 0 8221 8 10 2 0 8222 10 2 1 0 8223 10 11 1 0 8224 11 12 2 0 8225 12 13 1 0 8226 12 14 1 0 8227 14 15 2 0 8228 15 16 1 0 8229 16 17 2 0 8230 17 11 1 0 8231M END 8232> <ID> (202) 8233255 8234 8235> <NAME> (202) 82362,2ﾴ,3,4,6-PCB 8237 8238> <SOL> (202) 8239-7.43 8240 8241> <SOL_classification> (202) 8242(A) low 8243 8244> <smiles> (202) 8245Clc1cc(Cl)c(Cl)c(Cl)c1c2c(Cl)cccc2 8246 8247$$$$ 82482,2ﾴ,4,4ﾴ5,5ﾴ-PCB 8249 RDKit 2D 8250 8251 18 19 0 0 0 0 0 0 0 0999 V2000 8252 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8253 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8254 2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8255 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8256 0.0000 2.7000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8257 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8258 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8259 -2.3383 -1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8260 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8261 0.0000 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8262 -1.2978 -3.7529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8263 -2.3380 -3.1546 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8264 -1.2955 -5.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8265 0.0048 -6.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8266 0.0067 -7.2009 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8267 1.3026 -5.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8268 2.3428 -5.8471 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8269 1.3002 -3.7488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8270 1 2 2 0 8271 2 3 1 0 8272 2 4 1 0 8273 4 5 1 0 8274 4 6 2 0 8275 6 7 1 0 8276 7 8 1 0 8277 7 9 2 0 8278 9 1 1 0 8279 9 10 1 0 8280 10 11 2 0 8281 11 12 1 0 8282 11 13 1 0 8283 13 14 2 0 8284 14 15 1 0 8285 14 16 1 0 8286 16 17 1 0 8287 16 18 2 0 8288 18 10 1 0 8289M END 8290> <ID> (203) 8291257 8292 8293> <NAME> (203) 82942,2ﾴ,4,4ﾴ5,5ﾴ-PCB 8295 8296> <SOL> (203) 8297-8.56 8298 8299> <SOL_classification> (203) 8300(A) low 8301 8302> <smiles> (203) 8303c1c(Cl)c(Cl)cc(Cl)c1c2c(Cl)cc(Cl)c(Cl)c2 8304 8305$$$$ 83062,2ﾴ,3,3ﾴ,6,6ﾴ-PCB 8307 RDKit 2D 8308 8309 18 19 0 0 0 0 0 0 0 0999 V2000 8310 2.3383 -1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8311 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8312 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8313 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8314 0.0000 2.7000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8315 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8316 -2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8317 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8318 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8319 0.0000 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8320 -1.2978 -3.7529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8321 -2.3380 -3.1546 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8322 -1.2955 -5.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8323 -2.3337 -5.8546 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8324 0.0048 -6.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8325 1.3026 -5.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8326 1.3002 -3.7488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8327 2.3385 -3.1472 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8328 1 2 1 0 8329 2 3 2 0 8330 3 4 1 0 8331 4 5 1 0 8332 4 6 2 0 8333 6 7 1 0 8334 6 8 1 0 8335 8 9 2 0 8336 9 2 1 0 8337 9 10 1 0 8338 10 11 2 0 8339 11 12 1 0 8340 11 13 1 0 8341 13 14 1 0 8342 13 15 2 0 8343 15 16 1 0 8344 16 17 2 0 8345 17 10 1 0 8346 17 18 1 0 8347M END 8348> <ID> (204) 8349258 8350 8351> <NAME> (204) 83522,2ﾴ,3,3ﾴ,6,6ﾴ-PCB 8353 8354> <SOL> (204) 8355-8.65 8356 8357> <SOL_classification> (204) 8358(A) low 8359 8360> <smiles> (204) 8361Clc1cc(Cl)c(Cl)cc1c2c(Cl)c(Cl)ccc2Cl 8362 8363$$$$ 83642,2ﾴ,3,3ﾴ,5ﾴ,6-PCB 8365 RDKit 2D 8366 8367 18 19 0 0 0 0 0 0 0 0999 V2000 8368 2.3383 -1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8369 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8370 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8371 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8372 0.0000 2.7000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8373 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8374 -2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8375 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8376 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8377 0.0000 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8378 -1.2978 -3.7529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8379 -2.3380 -3.1546 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8380 -1.2955 -5.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8381 -2.3337 -5.8546 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8382 0.0048 -6.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8383 1.3026 -5.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8384 2.3428 -5.8471 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8385 1.3002 -3.7488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8386 1 2 1 0 8387 2 3 2 0 8388 3 4 1 0 8389 4 5 1 0 8390 4 6 2 0 8391 6 7 1 0 8392 6 8 1 0 8393 8 9 2 0 8394 9 2 1 0 8395 9 10 1 0 8396 10 11 2 0 8397 11 12 1 0 8398 11 13 1 0 8399 13 14 1 0 8400 13 15 2 0 8401 15 16 1 0 8402 16 17 1 0 8403 16 18 2 0 8404 18 10 1 0 8405M END 8406> <ID> (205) 8407259 8408 8409> <NAME> (205) 84102,2ﾴ,3,3ﾴ,5ﾴ,6-PCB 8411 8412> <SOL> (205) 8413-8.6 8414 8415> <SOL_classification> (205) 8416(A) low 8417 8418> <smiles> (205) 8419Clc1cc(Cl)c(Cl)cc1c2c(Cl)c(Cl)cc(Cl)c2 8420 8421$$$$ 84222,2ﾴ,3,4,4ﾴ,5ﾴ-PCB 8423 RDKit 2D 8424 8425 18 19 0 0 0 0 0 0 0 0999 V2000 8426 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8427 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8428 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8429 0.0000 2.7000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8430 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8431 -2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8432 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8433 -2.3383 -1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8434 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8435 0.0000 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8436 -1.2978 -3.7529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8437 -2.3380 -3.1546 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8438 -1.2955 -5.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8439 0.0048 -6.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8440 0.0067 -7.2009 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8441 1.3026 -5.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8442 2.3428 -5.8471 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8443 1.3002 -3.7488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8444 1 2 2 0 8445 2 3 1 0 8446 3 4 1 0 8447 3 5 2 0 8448 5 6 1 0 8449 5 7 1 0 8450 7 8 1 0 8451 7 9 2 0 8452 9 1 1 0 8453 9 10 1 0 8454 10 11 2 0 8455 11 12 1 0 8456 11 13 1 0 8457 13 14 2 0 8458 14 15 1 0 8459 14 16 1 0 8460 16 17 1 0 8461 16 18 2 0 8462 18 10 1 0 8463M END 8464> <ID> (206) 8465260 8466 8467> <NAME> (206) 84682,2ﾴ,3,4,4ﾴ,5ﾴ-PCB 8469 8470> <SOL> (206) 8471-8.32 8472 8473> <SOL_classification> (206) 8474(A) low 8475 8476> <smiles> (206) 8477c1cc(Cl)c(Cl)c(Cl)c1c2c(Cl)cc(Cl)c(Cl)c2 8478 8479$$$$ 84802,2ﾴ,3,5,5ﾴ,6-PCB 8481 RDKit 2D 8482 8483 18 19 0 0 0 0 0 0 0 0999 V2000 8484 2.3383 -1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8485 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8486 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8487 2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8488 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8489 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8490 -2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8491 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8492 -2.3383 -1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8493 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8494 0.0000 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8495 -1.2978 -3.7529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8496 -2.3380 -3.1546 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8497 -1.2955 -5.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8498 0.0048 -6.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8499 1.3026 -5.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8500 2.3428 -5.8471 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8501 1.3002 -3.7488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8502 1 2 1 0 8503 2 3 2 0 8504 3 4 1 0 8505 3 5 1 0 8506 5 6 2 0 8507 6 7 1 0 8508 6 8 1 0 8509 8 9 1 0 8510 8 10 2 0 8511 10 2 1 0 8512 10 11 1 0 8513 11 12 2 0 8514 12 13 1 0 8515 12 14 1 0 8516 14 15 2 0 8517 15 16 1 0 8518 16 17 1 0 8519 16 18 2 0 8520 18 11 1 0 8521M END 8522> <ID> (207) 8523262 8524 8525> <NAME> (207) 85262,2ﾴ,3,5,5ﾴ,6-PCB 8527 8528> <SOL> (207) 8529-7.42 8530 8531> <SOL_classification> (207) 8532(A) low 8533 8534> <smiles> (207) 8535Clc1c(Cl)cc(Cl)c(Cl)c1c2c(Cl)ccc(Cl)c2 8536 8537$$$$ 85382,2ﾴ,4,4ﾴ,6,6ﾴ-PCB 8539 RDKit 2D 8540 8541 18 19 0 0 0 0 0 0 0 0999 V2000 8542 2.3383 -1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8543 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8544 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8545 2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8546 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8547 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8548 -2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8549 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8550 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8551 0.0000 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8552 -1.2978 -3.7529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8553 -2.3380 -3.1546 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8554 -1.2955 -5.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8555 0.0048 -6.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8556 0.0067 -7.2009 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8557 1.3026 -5.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8558 1.3002 -3.7488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8559 2.3385 -3.1472 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8560 1 2 1 0 8561 2 3 2 0 8562 3 4 1 0 8563 3 5 1 0 8564 5 6 2 0 8565 6 7 1 0 8566 6 8 1 0 8567 8 9 2 0 8568 9 2 1 0 8569 9 10 1 0 8570 10 11 2 0 8571 11 12 1 0 8572 11 13 1 0 8573 13 14 2 0 8574 14 15 1 0 8575 14 16 1 0 8576 16 17 2 0 8577 17 10 1 0 8578 17 18 1 0 8579M END 8580> <ID> (208) 8581263 8582 8583> <NAME> (208) 85842,2ﾴ,4,4ﾴ,6,6ﾴ-PCB 8585 8586> <SOL> (208) 8587-8.71 8588 8589> <SOL_classification> (208) 8590(A) low 8591 8592> <smiles> (208) 8593Clc1c(Cl)cc(Cl)cc1c2c(Cl)cc(Cl)cc2Cl 8594 8595$$$$ 85962,3,3ﾴ,4,4ﾴ,5-PCB 8597 RDKit 2D 8598 8599 18 19 0 0 0 0 0 0 0 0999 V2000 8600 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8601 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8602 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8603 0.0000 2.7000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8604 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8605 -2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8606 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8607 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8608 0.0000 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8609 -1.2978 -3.7529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8610 -2.3380 -3.1546 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8611 -1.2955 -5.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8612 -2.3337 -5.8546 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8613 0.0048 -6.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8614 0.0067 -7.2009 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8615 1.3026 -5.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8616 2.3428 -5.8471 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8617 1.3002 -3.7488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8618 1 2 2 0 8619 2 3 1 0 8620 3 4 1 0 8621 3 5 2 0 8622 5 6 1 0 8623 5 7 1 0 8624 7 8 2 0 8625 8 1 1 0 8626 8 9 1 0 8627 9 10 2 0 8628 10 11 1 0 8629 10 12 1 0 8630 12 13 1 0 8631 12 14 2 0 8632 14 15 1 0 8633 14 16 1 0 8634 16 17 1 0 8635 16 18 2 0 8636 18 9 1 0 8637M END 8638> <ID> (209) 8639264 8640 8641> <NAME> (209) 86422,3,3ﾴ,4,4ﾴ,5-PCB 8643 8644> <SOL> (209) 8645-7.82 8646 8647> <SOL_classification> (209) 8648(A) low 8649 8650> <smiles> (209) 8651c1cc(Cl)c(Cl)cc1c2c(Cl)c(Cl)c(Cl)c(Cl)c2 8652 8653$$$$ 86542,3,3ﾴ,4,4ﾴ6-PCB 8655 RDKit 2D 8656 8657 18 19 0 0 0 0 0 0 0 0999 V2000 8658 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8659 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8660 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8661 0.0000 2.7000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8662 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8663 -2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8664 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8665 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8666 0.0000 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8667 -1.2978 -3.7529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8668 -2.3380 -3.1546 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8669 -1.2955 -5.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8670 -2.3337 -5.8546 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8671 0.0048 -6.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8672 0.0067 -7.2009 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8673 1.3026 -5.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8674 1.3002 -3.7488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8675 2.3385 -3.1472 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8676 1 2 2 0 8677 2 3 1 0 8678 3 4 1 0 8679 3 5 2 0 8680 5 6 1 0 8681 5 7 1 0 8682 7 8 2 0 8683 8 1 1 0 8684 8 9 1 0 8685 9 10 2 0 8686 10 11 1 0 8687 10 12 1 0 8688 12 13 1 0 8689 12 14 2 0 8690 14 15 1 0 8691 14 16 1 0 8692 16 17 2 0 8693 17 9 1 0 8694 17 18 1 0 8695M END 8696> <ID> (210) 8697265 8698 8699> <NAME> (210) 87002,3,3ﾴ,4,4ﾴ6-PCB 8701 8702> <SOL> (210) 8703-7.66 8704 8705> <SOL_classification> (210) 8706(A) low 8707 8708> <smiles> (210) 8709c1cc(Cl)c(Cl)cc1c2c(Cl)c(Cl)c(Cl)cc2Cl 8710 8711$$$$ 87122,2ﾴ,3,3ﾴ,4,5-PCB 8713 RDKit 2D 8714 8715 18 19 0 0 0 0 0 0 0 0999 V2000 8716 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8717 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8718 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8719 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8720 -2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8721 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8722 -2.3383 -1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8723 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8724 0.0000 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8725 -1.2978 -3.7529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8726 -2.3380 -3.1546 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8727 -1.2955 -5.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8728 -2.3337 -5.8546 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8729 0.0048 -6.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8730 0.0067 -7.2009 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8731 1.3026 -5.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8732 2.3428 -5.8471 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8733 1.3002 -3.7488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8734 1 2 2 0 8735 2 3 1 0 8736 3 4 2 0 8737 4 5 1 0 8738 4 6 1 0 8739 6 7 1 0 8740 6 8 2 0 8741 8 1 1 0 8742 8 9 1 0 8743 9 10 2 0 8744 10 11 1 0 8745 10 12 1 0 8746 12 13 1 0 8747 12 14 2 0 8748 14 15 1 0 8749 14 16 1 0 8750 16 17 1 0 8751 16 18 2 0 8752 18 9 1 0 8753M END 8754> <ID> (211) 8755267 8756 8757> <NAME> (211) 87582,2ﾴ,3,3ﾴ,4,5-PCB 8759 8760> <SOL> (211) 8761-8.42 8762 8763> <SOL_classification> (211) 8764(A) low 8765 8766> <smiles> (211) 8767c1ccc(Cl)c(Cl)c1c2c(Cl)c(Cl)c(Cl)c(Cl)c2 8768 8769$$$$ 87702,2ﾴ,3,4,4ﾴ,5ﾴ,6-PCB 8771 RDKit 2D 8772 8773 19 20 0 0 0 0 0 0 0 0999 V2000 8774 2.3383 -1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8775 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8776 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8777 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8778 0.0000 2.7000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8779 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8780 -2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8781 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8782 -2.3383 -1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8783 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8784 0.0000 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8785 -1.2978 -3.7529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8786 -2.3380 -3.1546 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8787 -1.2955 -5.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8788 0.0048 -6.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8789 0.0067 -7.2009 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8790 1.3026 -5.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8791 2.3428 -5.8471 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8792 1.3002 -3.7488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8793 1 2 1 0 8794 2 3 2 0 8795 3 4 1 0 8796 4 5 1 0 8797 4 6 2 0 8798 6 7 1 0 8799 6 8 1 0 8800 8 9 1 0 8801 8 10 2 0 8802 10 2 1 0 8803 10 11 1 0 8804 11 12 2 0 8805 12 13 1 0 8806 12 14 1 0 8807 14 15 2 0 8808 15 16 1 0 8809 15 17 1 0 8810 17 18 1 0 8811 17 19 2 0 8812 19 11 1 0 8813M END 8814> <ID> (212) 8815268 8816 8817> <NAME> (212) 88182,2ﾴ,3,4,4ﾴ,5ﾴ,6-PCB 8819 8820> <SOL> (212) 8821-7.92 8822 8823> <SOL_classification> (212) 8824(A) low 8825 8826> <smiles> (212) 8827Clc1cc(Cl)c(Cl)c(Cl)c1c2c(Cl)cc(Cl)c(Cl)c2 8828 8829$$$$ 88302,2ﾴ,3,3ﾴ,4,4ﾴ,6-PCB 8831 RDKit 2D 8832 8833 19 20 0 0 0 0 0 0 0 0999 V2000 8834 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8835 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8836 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8837 0.0000 2.7000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8838 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8839 -2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8840 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8841 -2.3383 -1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8842 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8843 0.0000 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8844 -1.2978 -3.7529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8845 -2.3380 -3.1546 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8846 -1.2955 -5.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8847 -2.3337 -5.8546 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8848 0.0048 -6.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8849 0.0067 -7.2009 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8850 1.3026 -5.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8851 1.3002 -3.7488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8852 2.3385 -3.1472 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8853 1 2 2 0 8854 2 3 1 0 8855 3 4 1 0 8856 3 5 2 0 8857 5 6 1 0 8858 5 7 1 0 8859 7 8 1 0 8860 7 9 2 0 8861 9 1 1 0 8862 9 10 1 0 8863 10 11 2 0 8864 11 12 1 0 8865 11 13 1 0 8866 13 14 1 0 8867 13 15 2 0 8868 15 16 1 0 8869 15 17 1 0 8870 17 18 2 0 8871 18 10 1 0 8872 18 19 1 0 8873M END 8874> <ID> (213) 8875269 8876 8877> <NAME> (213) 88782,2ﾴ,3,3ﾴ,4,4ﾴ,6-PCB 8879 8880> <SOL> (213) 8881-8.3 8882 8883> <SOL_classification> (213) 8884(A) low 8885 8886> <smiles> (213) 8887c1cc(Cl)c(Cl)c(Cl)c1c2c(Cl)c(Cl)c(Cl)cc2Cl 8888 8889$$$$ 88902,2ﾴ,3,4,5,5ﾴ,6-PCB 8891 RDKit 2D 8892 8893 19 20 0 0 0 0 0 0 0 0999 V2000 8894 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8895 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8896 2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8897 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8898 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8899 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8900 -2.3383 -1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8901 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8902 0.0000 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8903 -1.2978 -3.7529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8904 -2.3380 -3.1546 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8905 -1.2955 -5.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8906 -2.3337 -5.8546 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8907 0.0048 -6.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8908 0.0067 -7.2009 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8909 1.3026 -5.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8910 2.3428 -5.8471 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8911 1.3002 -3.7488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8912 2.3385 -3.1472 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8913 1 2 2 0 8914 2 3 1 0 8915 2 4 1 0 8916 4 5 2 0 8917 5 6 1 0 8918 6 7 1 0 8919 6 8 2 0 8920 8 1 1 0 8921 8 9 1 0 8922 9 10 2 0 8923 10 11 1 0 8924 10 12 1 0 8925 12 13 1 0 8926 12 14 2 0 8927 14 15 1 0 8928 14 16 1 0 8929 16 17 1 0 8930 16 18 2 0 8931 18 9 1 0 8932 18 19 1 0 8933M END 8934> <ID> (214) 8935270 8936 8937> <NAME> (214) 89382,2ﾴ,3,4,5,5ﾴ,6-PCB 8939 8940> <SOL> (214) 8941-8.94 8942 8943> <SOL_classification> (214) 8944(A) low 8945 8946> <smiles> (214) 8947c1c(Cl)ccc(Cl)c1c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl 8948 8949$$$$ 89502,2ﾴ,3,3ﾴ,4,4ﾴ,5,5ﾴ-PCB 8951 RDKit 2D 8952 8953 20 21 0 0 0 0 0 0 0 0999 V2000 8954 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8955 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8956 2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8957 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8958 0.0000 2.7000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8959 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8960 -2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8961 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8962 -2.3383 -1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8963 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8964 0.0000 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8965 -1.2978 -3.7529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8966 -2.3380 -3.1546 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8967 -1.2955 -5.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8968 -2.3337 -5.8546 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8969 0.0048 -6.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8970 0.0067 -7.2009 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8971 1.3026 -5.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8972 2.3428 -5.8471 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8973 1.3002 -3.7488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8974 1 2 2 0 8975 2 3 1 0 8976 2 4 1 0 8977 4 5 1 0 8978 4 6 2 0 8979 6 7 1 0 8980 6 8 1 0 8981 8 9 1 0 8982 8 10 2 0 8983 10 1 1 0 8984 10 11 1 0 8985 11 12 2 0 8986 12 13 1 0 8987 12 14 1 0 8988 14 15 1 0 8989 14 16 2 0 8990 16 17 1 0 8991 16 18 1 0 8992 18 19 1 0 8993 18 20 2 0 8994 20 11 1 0 8995M END 8996> <ID> (215) 8997272 8998 8999> <NAME> (215) 90002,2ﾴ,3,3ﾴ,4,4ﾴ,5,5ﾴ-PCB 9001 9002> <SOL> (215) 9003-9.16 9004 9005> <SOL_classification> (215) 9006(A) low 9007 9008> <smiles> (215) 9009c1c(Cl)c(Cl)c(Cl)c(Cl)c1c2c(Cl)c(Cl)c(Cl)c(Cl)c2 9010 9011$$$$ 90122,2ﾴ,3,3ﾴ,4,4ﾴ,5,5ﾴ,6-PCB 9013 RDKit 2D 9014 9015 21 22 0 0 0 0 0 0 0 0999 V2000 9016 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9017 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9018 2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9019 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9020 0.0000 2.7000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9021 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9022 -2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9023 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9024 -2.3383 -1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9025 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9026 0.0000 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9027 -1.2978 -3.7529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9028 -2.3380 -3.1546 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9029 -1.2955 -5.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9030 -2.3337 -5.8546 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9031 0.0048 -6.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9032 0.0067 -7.2009 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9033 1.3026 -5.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9034 2.3428 -5.8471 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9035 1.3002 -3.7488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9036 2.3385 -3.1472 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9037 1 2 2 0 9038 2 3 1 0 9039 2 4 1 0 9040 4 5 1 0 9041 4 6 2 0 9042 6 7 1 0 9043 6 8 1 0 9044 8 9 1 0 9045 8 10 2 0 9046 10 1 1 0 9047 10 11 1 0 9048 11 12 2 0 9049 12 13 1 0 9050 12 14 1 0 9051 14 15 1 0 9052 14 16 2 0 9053 16 17 1 0 9054 16 18 1 0 9055 18 19 1 0 9056 18 20 2 0 9057 20 11 1 0 9058 20 21 1 0 9059M END 9060> <ID> (216) 9061273 9062 9063> <NAME> (216) 90642,2ﾴ,3,3ﾴ,4,4ﾴ,5,5ﾴ,6-PCB 9065 9066> <SOL> (216) 9067-10.26 9068 9069> <SOL_classification> (216) 9070(A) low 9071 9072> <smiles> (216) 9073c1c(Cl)c(Cl)c(Cl)c(Cl)c1c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl 9074 9075$$$$ 90762,2ﾴ,3,3ﾴ,4,5,5ﾴ,6,6ﾴ-PCB 9077 RDKit 2D 9078 9079 21 22 0 0 0 0 0 0 0 0999 V2000 9080 2.3383 -1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9081 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9082 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9083 2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9084 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9085 0.0000 2.7000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9086 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9087 -2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9088 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9089 -2.3383 -1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9090 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9091 0.0000 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9092 -1.2978 -3.7529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9093 -2.3380 -3.1546 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9094 -1.2955 -5.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9095 -2.3337 -5.8546 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9096 0.0048 -6.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9097 1.3026 -5.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9098 2.3428 -5.8471 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9099 1.3002 -3.7488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9100 2.3385 -3.1472 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9101 1 2 1 0 9102 2 3 2 0 9103 3 4 1 0 9104 3 5 1 0 9105 5 6 1 0 9106 5 7 2 0 9107 7 8 1 0 9108 7 9 1 0 9109 9 10 1 0 9110 9 11 2 0 9111 11 2 1 0 9112 11 12 1 0 9113 12 13 2 0 9114 13 14 1 0 9115 13 15 1 0 9116 15 16 1 0 9117 15 17 2 0 9118 17 18 1 0 9119 18 19 1 0 9120 18 20 2 0 9121 20 12 1 0 9122 20 21 1 0 9123M END 9124> <ID> (217) 9125274 9126 9127> <NAME> (217) 91282,2ﾴ,3,3ﾴ,4,5,5ﾴ,6,6ﾴ-PCB 9129 9130> <SOL> (217) 9131-10.41 9132 9133> <SOL_classification> (217) 9134(A) low 9135 9136> <smiles> (217) 9137Clc1c(Cl)c(Cl)c(Cl)c(Cl)c1c2c(Cl)c(Cl)cc(Cl)c2Cl 9138 9139$$$$ 91402,2ﾴ,3,3ﾴ,4,4ﾴ,5,5ﾴ,6,6ﾴ-PCB 9141 RDKit 2D 9142 9143 22 23 0 0 0 0 0 0 0 0999 V2000 9144 2.3383 -1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9145 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9146 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9147 2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9148 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9149 0.0000 2.7000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9150 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9151 -2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9152 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9153 -2.3383 -1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9154 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9155 0.0000 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9156 -1.2978 -3.7529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9157 -2.3380 -3.1546 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9158 -1.2955 -5.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9159 -2.3337 -5.8546 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9160 0.0048 -6.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9161 0.0067 -7.2009 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9162 1.3026 -5.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9163 2.3428 -5.8471 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9164 1.3002 -3.7488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9165 2.3385 -3.1472 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9166 1 2 1 0 9167 2 3 2 0 9168 3 4 1 0 9169 3 5 1 0 9170 5 6 1 0 9171 5 7 2 0 9172 7 8 1 0 9173 7 9 1 0 9174 9 10 1 0 9175 9 11 2 0 9176 11 2 1 0 9177 11 12 1 0 9178 12 13 2 0 9179 13 14 1 0 9180 13 15 1 0 9181 15 16 1 0 9182 15 17 2 0 9183 17 18 1 0 9184 17 19 1 0 9185 19 20 1 0 9186 19 21 2 0 9187 21 12 1 0 9188 21 22 1 0 9189M END 9190> <ID> (218) 9191275 9192 9193> <NAME> (218) 91942,2ﾴ,3,3ﾴ,4,4ﾴ,5,5ﾴ,6,6ﾴ-PCB 9195 9196> <SOL> (218) 9197-11.62 9198 9199> <SOL_classification> (218) 9200(A) low 9201 9202> <smiles> (218) 9203Clc1c(Cl)c(Cl)c(Cl)c(Cl)c1c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl 9204 9205$$$$ 9206p,pﾴ-DDE 9207 RDKit 2D 9208 9209 18 19 0 0 0 0 0 0 0 0999 V2000 9210 4.9372 -1.3609 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9211 3.8999 -0.7576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9212 3.9040 0.4424 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9213 2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9214 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9215 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9216 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9217 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9218 -2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9219 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9220 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9221 2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9222 3.8915 -3.7585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9223 3.8864 -5.2585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9224 2.5847 -6.0040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9225 2.5806 -7.2040 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9226 1.2883 -5.2495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9227 1.2935 -3.7495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9228 1 2 1 0 9229 2 3 1 0 9230 2 4 2 3 9231 4 5 1 0 9232 5 6 2 0 9233 6 7 1 0 9234 7 8 2 0 9235 8 9 1 0 9236 8 10 1 0 9237 10 11 2 0 9238 11 5 1 0 9239 4 12 1 0 9240 12 13 2 0 9241 13 14 1 0 9242 14 15 2 0 9243 15 16 1 0 9244 15 17 1 0 9245 17 18 2 0 9246 18 12 1 0 9247M END 9248> <ID> (219) 9249277 9250 9251> <NAME> (219) 9252p,pﾴ-DDE 9253 9254> <SOL> (219) 9255-6.9 9256 9257> <SOL_classification> (219) 9258(A) low 9259 9260> <smiles> (219) 9261ClC(Cl)=C(c1ccc(Cl)cc1)c2ccc(Cl)cc2 9262 9263$$$$ 92642-chloronaphthalene 9265 RDKit 2D 9266 9267 11 12 0 0 0 0 0 0 0 0999 V2000 9268 0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9269 0.0000 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9270 -1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9271 -2.6111 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9272 -2.6111 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9273 -3.6486 -1.3517 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9274 1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9275 2.5929 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9276 2.5929 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9277 1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9278 -1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9279 1 2 1 0 9280 2 3 2 0 9281 3 4 1 0 9282 4 5 2 0 9283 5 6 1 0 9284 2 7 1 0 9285 7 8 2 0 9286 8 9 1 0 9287 1 10 1 0 9288 10 9 2 0 9289 1 11 2 0 9290 11 5 1 0 9291M END 9292> <ID> (220) 9293278 9294 9295> <NAME> (220) 92962-chloronaphthalene 9297 9298> <SOL> (220) 9299-4.14 9300 9301> <SOL_classification> (220) 9302(A) low 9303 9304> <smiles> (220) 9305c(c(ccc1Cl)ccc2)(c2)c1 9306 9307$$$$ 93081-chloronaphthalene 9309 RDKit 2D 9310 9311 11 12 0 0 0 0 0 0 0 0999 V2000 9312 -2.6111 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9313 -2.6111 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9314 -1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9315 0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9316 1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9317 2.5929 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9318 2.5929 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9319 1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9320 0.0000 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9321 -1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9322 -1.2928 2.6973 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9323 1 2 2 0 9324 2 3 1 0 9325 3 4 2 0 9326 4 5 1 0 9327 5 6 2 0 9328 6 7 1 0 9329 7 8 2 0 9330 8 9 1 0 9331 9 4 1 0 9332 9 10 2 0 9333 10 1 1 0 9334 10 11 1 0 9335M END 9336> <ID> (221) 9337279 9338 9339> <NAME> (221) 93401-chloronaphthalene 9341 9342> <SOL> (221) 9343-3.93 9344 9345> <SOL_classification> (221) 9346(A) low 9347 9348> <smiles> (221) 9349c1ccc2ccccc2c1Cl 9350 9351$$$$ 93521-bromonapthtalene 9353 RDKit 2D 9354 9355 11 12 0 0 0 0 0 0 0 0999 V2000 9356 -2.6111 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9357 -2.6111 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9358 -1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9359 0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9360 1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9361 2.5929 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9362 2.5929 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9363 1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9364 0.0000 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9365 -1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9366 -1.2928 2.6973 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 9367 1 2 2 0 9368 2 3 1 0 9369 3 4 2 0 9370 4 5 1 0 9371 5 6 2 0 9372 6 7 1 0 9373 7 8 2 0 9374 8 9 1 0 9375 9 4 1 0 9376 9 10 2 0 9377 10 1 1 0 9378 10 11 1 0 9379M END 9380> <ID> (222) 9381280 9382 9383> <NAME> (222) 93841-bromonapthtalene 9385 9386> <SOL> (222) 9387-4.35 9388 9389> <SOL_classification> (222) 9390(A) low 9391 9392> <smiles> (222) 9393c1ccc2ccccc2c1Br 9394 9395$$$$ 93961-butanol 9397 RDKit 2D 9398 9399 5 4 0 0 0 0 0 0 0 0999 V2000 9400 0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9401 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9402 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9403 3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9404 4.9394 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9405 1 2 1 0 9406 2 3 1 0 9407 3 4 1 0 9408 4 5 1 0 9409M END 9410> <ID> (223) 9411282 9412 9413> <NAME> (223) 94141-butanol 9415 9416> <SOL> (223) 94170 9418 9419> <SOL_classification> (223) 9420(C) high 9421 9422> <smiles> (223) 9423CCCCO 9424 9425$$$$ 94262-butanol 9427 RDKit 2D 9428 9429 5 4 0 0 0 0 0 0 0 0999 V2000 9430 0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9431 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9432 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9433 3.6394 0.5997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9434 2.6000 -1.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9435 1 2 1 0 9436 2 3 1 0 9437 3 4 1 0 9438 3 5 1 0 9439M END 9440> <ID> (224) 9441283 9442 9443> <NAME> (224) 94442-butanol 9445 9446> <SOL> (224) 94470.43 9448 9449> <SOL_classification> (224) 9450(C) high 9451 9452> <smiles> (224) 9453CCC(O)C 9454 9455$$$$ 94562-methylpropanol 9457 RDKit 2D 9458 9459 5 4 0 0 0 0 0 0 0 0999 V2000 9460 0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9461 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9462 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9463 3.6394 0.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9464 2.6000 -1.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9465 1 2 1 0 9466 2 3 1 0 9467 3 4 1 0 9468 3 5 1 0 9469M END 9470> <ID> (225) 9471284 9472 9473> <NAME> (225) 94742-methylpropanol 9475 9476> <SOL> (225) 94770.04 9478 9479> <SOL_classification> (225) 9480(C) high 9481 9482> <smiles> (225) 9483OCC(C)C 9484 9485$$$$ 94861-pentanol 9487 RDKit 2D 9488 9489 6 5 0 0 0 0 0 0 0 0999 V2000 9490 0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9491 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9492 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9493 3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9494 5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9495 6.2394 0.5997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9496 1 2 1 0 9497 2 3 1 0 9498 3 4 1 0 9499 4 5 1 0 9500 5 6 1 0 9501M END 9502> <ID> (226) 9503285 9504 9505> <NAME> (226) 95061-pentanol 9507 9508> <SOL> (226) 9509-0.6 9510 9511> <SOL_classification> (226) 9512(C) high 9513 9514> <smiles> (226) 9515CCCCCO 9516 9517$$$$ 95183-pentanol 9519 RDKit 2D 9520 9521 6 5 0 0 0 0 0 0 0 0999 V2000 9522 0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9523 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9524 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9525 2.6000 -1.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9526 3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9527 4.9394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9528 1 2 1 0 9529 2 3 1 0 9530 3 4 1 0 9531 3 5 1 0 9532 5 6 1 0 9533M END 9534> <ID> (227) 9535287 9536 9537> <NAME> (227) 95383-pentanol 9539 9540> <SOL> (227) 9541-0.24 9542 9543> <SOL_classification> (227) 9544(C) high 9545 9546> <smiles> (227) 9547CCC(O)CC 9548 9549$$$$ 95502-ethyl-2-propanol 9551 RDKit 2D 9552 9553 6 5 0 0 0 0 0 0 0 0999 V2000 9554 1.3000 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9555 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9556 0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9557 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9558 3.6394 0.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9559 0.2609 1.3502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9560 1 2 1 0 9561 2 3 1 0 9562 2 4 1 0 9563 4 5 1 0 9564 2 6 1 0 9565M END 9566> <ID> (228) 9567288 9568 9569> <NAME> (228) 95702-ethyl-2-propanol 9571 9572> <SOL> (228) 95730.08 9574 9575> <SOL_classification> (228) 9576(C) high 9577 9578> <smiles> (228) 9579CC(O)(CC)C 9580 9581$$$$ 95822-methyl-1-butanol 9583 RDKit 2D 9584 9585 6 5 0 0 0 0 0 0 0 0999 V2000 9586 0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9587 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9588 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9589 2.6000 -1.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9590 3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9591 4.9394 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9592 1 2 1 0 9593 2 3 1 0 9594 3 4 1 0 9595 3 5 1 0 9596 5 6 1 0 9597M END 9598> <ID> (229) 9599289 9600 9601> <NAME> (229) 96022-methyl-1-butanol 9603 9604> <SOL> (229) 9605-0.47 9606 9607> <SOL_classification> (229) 9608(C) high 9609 9610> <smiles> (229) 9611CCC(C)CO 9612 9613$$$$ 9614isopentanol 9615 RDKit 2D 9616 9617 6 5 0 0 0 0 0 0 0 0999 V2000 9618 0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9619 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9620 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9621 3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9622 4.9394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9623 3.9000 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9624 1 2 1 0 9625 2 3 1 0 9626 3 4 1 0 9627 4 5 1 0 9628 4 6 1 0 9629M END 9630> <ID> (230) 9631290 9632 9633> <NAME> (230) 9634isopentanol 9635 9636> <SOL> (230) 9637-0.52 9638 9639> <SOL_classification> (230) 9640(C) high 9641 9642> <smiles> (230) 9643OCCC(C)C 9644 9645$$$$ 96463-methyl-2-butanol 9647 RDKit 2D 9648 9649 6 5 0 0 0 0 0 0 0 0999 V2000 9650 0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9651 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9652 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9653 3.6394 0.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9654 2.6000 -1.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9655 1.3000 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9656 1 2 1 0 9657 2 3 1 0 9658 3 4 1 0 9659 3 5 1 0 9660 2 6 1 0 9661M END 9662> <ID> (231) 9663292 9664 9665> <NAME> (231) 96663-methyl-2-butanol 9667 9668> <SOL> (231) 9669-0.2 9670 9671> <SOL_classification> (231) 9672(C) high 9673 9674> <smiles> (231) 9675OC(C(C)C)C 9676 9677$$$$ 96781-hexanol 9679 RDKit 2D 9680 9681 7 6 0 0 0 0 0 0 0 0999 V2000 9682 0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9683 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9684 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9685 3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9686 5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9687 6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9688 7.5394 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9689 1 2 1 0 9690 2 3 1 0 9691 3 4 1 0 9692 4 5 1 0 9693 5 6 1 0 9694 6 7 1 0 9695M END 9696> <ID> (232) 9697293 9698 9699> <NAME> (232) 97001-hexanol 9701 9702> <SOL> (232) 9703-1.24 9704 9705> <SOL_classification> (232) 9706(B) medium 9707 9708> <smiles> (232) 9709CCCCCCO 9710 9711$$$$ 97123-hexanol 9713 RDKit 2D 9714 9715 7 6 0 0 0 0 0 0 0 0999 V2000 9716 0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9717 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9718 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9719 2.6000 -1.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9720 3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9721 5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9722 6.2394 0.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9723 1 2 1 0 9724 2 3 1 0 9725 3 4 1 0 9726 3 5 1 0 9727 5 6 1 0 9728 6 7 1 0 9729M END 9730> <ID> (233) 9731294 9732 9733> <NAME> (233) 97343-hexanol 9735 9736> <SOL> (233) 9737-0.8 9738 9739> <SOL_classification> (233) 9740(C) high 9741 9742> <smiles> (233) 9743CCC(O)CCC 9744 9745$$$$ 97462-hexanol 9747 RDKit 2D 9748 9749 7 6 0 0 0 0 0 0 0 0999 V2000 9750 1.3000 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9751 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9752 0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9753 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9754 3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9755 5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9756 6.2394 0.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9757 1 2 1 0 9758 2 3 1 0 9759 2 4 1 0 9760 4 5 1 0 9761 5 6 1 0 9762 6 7 1 0 9763M END 9764> <ID> (234) 9765295 9766 9767> <NAME> (234) 97682-hexanol 9769 9770> <SOL> (234) 9771-0.89 9772 9773> <SOL_classification> (234) 9774(C) high 9775 9776> <smiles> (234) 9777CC(O)CCCC 9778 9779$$$$ 97802-methyl-3-pentanol 9781 RDKit 2D 9782 9783 7 6 0 0 0 0 0 0 0 0999 V2000 9784 0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9785 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9786 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9787 2.6000 -1.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9788 3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9789 4.9394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9790 3.9000 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9791 1 2 1 0 9792 2 3 1 0 9793 3 4 1 0 9794 3 5 1 0 9795 5 6 1 0 9796 5 7 1 0 9797M END 9798> <ID> (235) 9799297 9800 9801> <NAME> (235) 98022-methyl-3-pentanol 9803 9804> <SOL> (235) 9805-0.7 9806 9807> <SOL_classification> (235) 9808(C) high 9809 9810> <smiles> (235) 9811CCC(O)C(C)C 9812 9813$$$$ 98144-methyl-2-pentanol 9815 RDKit 2D 9816 9817 7 6 0 0 0 0 0 0 0 0999 V2000 9818 0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9819 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9820 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9821 3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9822 4.9394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9823 3.9000 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9824 1.3000 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9825 1 2 1 0 9826 2 3 1 0 9827 3 4 1 0 9828 4 5 1 0 9829 4 6 1 0 9830 2 7 1 0 9831M END 9832> <ID> (236) 9833298 9834 9835> <NAME> (236) 98364-methyl-2-pentanol 9837 9838> <SOL> (236) 9839-0.8 9840 9841> <SOL_classification> (236) 9842(C) high 9843 9844> <smiles> (236) 9845OC(CC(C)C)C 9846 9847$$$$ 98482-methyl-2-pentanol 9849 RDKit 2D 9850 9851 7 6 0 0 0 0 0 0 0 0999 V2000 9852 0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9853 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9854 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9855 3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9856 4.9394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9857 1.3000 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9858 0.2609 1.3502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9859 1 2 1 0 9860 2 3 1 0 9861 3 4 1 0 9862 4 5 1 0 9863 2 6 1 0 9864 2 7 1 0 9865M END 9866> <ID> (237) 9867299 9868 9869> <NAME> (237) 98702-methyl-2-pentanol 9871 9872> <SOL> (237) 9873-0.49 9874 9875> <SOL_classification> (237) 9876(C) high 9877 9878> <smiles> (237) 9879OC(CCC)(C)C 9880 9881$$$$ 98822-methyl-1-pentanol 9883 RDKit 2D 9884 9885 7 6 0 0 0 0 0 0 0 0999 V2000 9886 0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9887 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9888 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9889 3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9890 5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9891 6.2394 0.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9892 2.6000 -1.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9893 1 2 1 0 9894 2 3 1 0 9895 3 4 1 0 9896 4 5 1 0 9897 5 6 1 0 9898 3 7 1 0 9899M END 9900> <ID> (238) 9901300 9902 9903> <NAME> (238) 99042-methyl-1-pentanol 9905 9906> <SOL> (238) 9907-1.11 9908 9909> <SOL_classification> (238) 9910(B) medium 9911 9912> <smiles> (238) 9913OCC(CCC)C 9914 9915$$$$ 99162,2-dimethyl-1-butanol 9917 RDKit 2D 9918 9919 7 6 0 0 0 0 0 0 0 0999 V2000 9920 0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9921 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9922 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9923 2.6000 -1.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9924 1.5608 -0.6002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9925 3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9926 4.9394 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9927 1 2 1 0 9928 2 3 1 0 9929 3 4 1 0 9930 3 5 1 0 9931 3 6 1 0 9932 6 7 1 0 9933M END 9934> <ID> (239) 9935302 9936 9937> <NAME> (239) 99382,2-dimethyl-1-butanol 9939 9940> <SOL> (239) 9941-1.04 9942 9943> <SOL_classification> (239) 9944(B) medium 9945 9946> <smiles> (239) 9947CCC(C)(C)CO 9948 9949$$$$ 99503,3-dimethyl-1-butanol 9951 RDKit 2D 9952 9953 7 6 0 0 0 0 0 0 0 0999 V2000 9954 0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9955 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9956 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9957 3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9958 4.9394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9959 3.9000 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9960 4.9391 1.3502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9961 1 2 1 0 9962 2 3 1 0 9963 3 4 1 0 9964 4 5 1 0 9965 4 6 1 0 9966 4 7 1 0 9967M END 9968> <ID> (240) 9969303 9970 9971> <NAME> (240) 99723,3-dimethyl-1-butanol 9973 9974> <SOL> (240) 9975-0.5 9976 9977> <SOL_classification> (240) 9978(C) high 9979 9980> <smiles> (240) 9981OCCC(C)(C)C 9982 9983$$$$ 99842-ethyl-1-butanol 9985 RDKit 2D 9986 9987 7 6 0 0 0 0 0 0 0 0999 V2000 9988 0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9989 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9990 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9991 3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9992 4.9394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9993 2.6031 -1.5008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9994 3.6432 -2.0994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9995 1 2 1 0 9996 2 3 1 0 9997 3 4 1 0 9998 4 5 1 0 9999 3 6 1 0 10000 6 7 1 0 10001M END 10002> <ID> (241) 10003304 10004 10005> <NAME> (241) 100062-ethyl-1-butanol 10007 10008> <SOL> (241) 10009-1.17 10010 10011> <SOL_classification> (241) 10012(B) medium 10013 10014> <smiles> (241) 10015OCC(CC)CC 10016 10017$$$$ 100183-methyl-2-pentanol 10019 RDKit 2D 10020 10021 7 6 0 0 0 0 0 0 0 0999 V2000 10022 1.3000 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10023 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10024 0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10025 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10026 2.6000 -1.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10027 3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10028 4.9394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10029 1 2 1 0 10030 2 3 1 0 10031 2 4 1 0 10032 4 5 1 0 10033 4 6 1 0 10034 6 7 1 0 10035M END 10036> <ID> (242) 10037305 10038 10039> <NAME> (242) 100403-methyl-2-pentanol 10041 10042> <SOL> (242) 10043-0.72 10044 10045> <SOL_classification> (242) 10046(C) high 10047 10048> <smiles> (242) 10049CC(O)C(C)CC 10050 10051$$$$ 100523-methyl-3-pentanol 10053 RDKit 2D 10054 10055 7 6 0 0 0 0 0 0 0 0999 V2000 10056 2.6000 -1.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10057 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10058 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10059 0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10060 3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10061 4.9394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10062 1.5608 -0.6002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10063 1 2 1 0 10064 2 3 1 0 10065 3 4 1 0 10066 2 5 1 0 10067 5 6 1 0 10068 2 7 1 0 10069M END 10070> <ID> (243) 10071307 10072 10073> <NAME> (243) 100743-methyl-3-pentanol 10075 10076> <SOL> (243) 10077-0.38 10078 10079> <SOL_classification> (243) 10080(C) high 10081 10082> <smiles> (243) 10083OC(CC)(CC)C 10084 10085$$$$ 100862,3-dimethyl-2-butanol 10087 RDKit 2D 10088 10089 7 6 0 0 0 0 0 0 0 0999 V2000 10090 1.3000 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10091 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10092 0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10093 0.2609 1.3502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10094 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10095 3.6394 0.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10096 2.6000 -1.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10097 1 2 1 0 10098 2 3 1 0 10099 2 4 1 0 10100 2 5 1 0 10101 5 6 1 0 10102 5 7 1 0 10103M END 10104> <ID> (244) 10105308 10106 10107> <NAME> (244) 101082,3-dimethyl-2-butanol 10109 10110> <SOL> (244) 10111-0.41 10112 10113> <SOL_classification> (244) 10114(C) high 10115 10116> <smiles> (244) 10117CC(O)(C)C(C)C 10118 10119$$$$ 10120cyclohexanol 10121 RDKit 2D 10122 10123 7 7 0 0 0 0 0 0 0 0999 V2000 10124 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10125 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10126 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10127 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10128 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10129 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10130 0.0000 -2.7000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10131 1 2 1 0 10132 2 3 1 0 10133 3 4 1 0 10134 4 5 1 0 10135 5 6 1 0 10136 6 1 1 0 10137 6 7 1 0 10138M END 10139> <ID> (245) 10140309 10141 10142> <NAME> (245) 10143cyclohexanol 10144 10145> <SOL> (245) 10146-0.44 10147 10148> <SOL_classification> (245) 10149(C) high 10150 10151> <smiles> (245) 10152C1CCCCC1O 10153 10154$$$$ 101551-heptanol 10156 RDKit 2D 10157 10158 8 7 0 0 0 0 0 0 0 0999 V2000 10159 0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10160 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10161 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10162 3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10163 5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10164 6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10165 7.7999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10166 8.8394 0.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10167 1 2 1 0 10168 2 3 1 0 10169 3 4 1 0 10170 4 5 1 0 10171 5 6 1 0 10172 6 7 1 0 10173 7 8 1 0 10174M END 10175> <ID> (246) 10176310 10177 10178> <NAME> (246) 101791-heptanol 10180 10181> <SOL> (246) 10182-1.81 10183 10184> <SOL_classification> (246) 10185(B) medium 10186 10187> <smiles> (246) 10188OCCCCCCC 10189 10190$$$$ 101913-heptanol 10192 RDKit 2D 10193 10194 8 7 0 0 0 0 0 0 0 0999 V2000 10195 0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10196 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10197 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10198 3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10199 5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10200 5.2000 -1.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10201 6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10202 7.5394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10203 1 2 1 0 10204 2 3 1 0 10205 3 4 1 0 10206 4 5 1 0 10207 5 6 1 0 10208 5 7 1 0 10209 7 8 1 0 10210M END 10211> <ID> (247) 10212312 10213 10214> <NAME> (247) 102153-heptanol 10216 10217> <SOL> (247) 10218-1.47 10219 10220> <SOL_classification> (247) 10221(B) medium 10222 10223> <smiles> (247) 10224CCCCC(O)CC 10225 10226$$$$ 102274-heptanol 10228 RDKit 2D 10229 10230 8 7 0 0 0 0 0 0 0 0999 V2000 10231 0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10232 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10233 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10234 3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10235 3.9000 1.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10236 5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10237 6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10238 7.5394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10239 1 2 1 0 10240 2 3 1 0 10241 3 4 1 0 10242 4 5 1 0 10243 4 6 1 0 10244 6 7 1 0 10245 7 8 1 0 10246M END 10247> <ID> (248) 10248313 10249 10250> <NAME> (248) 102514-heptanol 10252 10253> <SOL> (248) 10254-1.4 10255 10256> <SOL_classification> (248) 10257(B) medium 10258 10259> <smiles> (248) 10260CCCC(O)CCC 10261 10262$$$$ 102632,4-dimethyl-2-pentanol 10264 RDKit 2D 10265 10266 8 7 0 0 0 0 0 0 0 0999 V2000 10267 1.3000 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10268 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10269 0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10270 0.2609 1.3502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10271 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10272 3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10273 4.9394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10274 3.9000 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10275 1 2 1 0 10276 2 3 1 0 10277 2 4 1 0 10278 2 5 1 0 10279 5 6 1 0 10280 6 7 1 0 10281 6 8 1 0 10282M END 10283> <ID> (249) 10284314 10285 10286> <NAME> (249) 102872,4-dimethyl-2-pentanol 10288 10289> <SOL> (249) 10290-0.92 10291 10292> <SOL_classification> (249) 10293(C) high 10294 10295> <smiles> (249) 10296CC(O)(C)CC(C)C 10297 10298$$$$ 102992,2-dimethyl-1-pentanol 10300 RDKit 2D 10301 10302 8 7 0 0 0 0 0 0 0 0999 V2000 10303 0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10304 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10305 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10306 2.6000 -1.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10307 1.5608 -0.6002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10308 3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10309 5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10310 6.2394 0.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10311 1 2 1 0 10312 2 3 1 0 10313 3 4 1 0 10314 3 5 1 0 10315 3 6 1 0 10316 6 7 1 0 10317 7 8 1 0 10318M END 10319> <ID> (250) 10320315 10321 10322> <NAME> (250) 103232,2-dimethyl-1-pentanol 10324 10325> <SOL> (250) 10326-1.52 10327 10328> <SOL_classification> (250) 10329(B) medium 10330 10331> <smiles> (250) 10332OCC(C)(C)CCC 10333 10334$$$$ 103354,4-dimethyl-1-pentanol 10336 RDKit 2D 10337 10338 8 7 0 0 0 0 0 0 0 0999 V2000 10339 0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10340 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10341 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10342 3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10343 5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10344 6.2394 0.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10345 5.2000 -1.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10346 6.2391 -0.6002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10347 1 2 1 0 10348 2 3 1 0 10349 3 4 1 0 10350 4 5 1 0 10351 5 6 1 0 10352 5 7 1 0 10353 5 8 1 0 10354M END 10355> <ID> (251) 10356317 10357 10358> <NAME> (251) 103594,4-dimethyl-1-pentanol 10360 10361> <SOL> (251) 10362-1.55 10363 10364> <SOL_classification> (251) 10365(B) medium 10366 10367> <smiles> (251) 10368OCCCC(C)(C)C 10369 10370$$$$ 103715-methyl-2-hexanol 10372 RDKit 2D 10373 10374 8 7 0 0 0 0 0 0 0 0999 V2000 10375 1.3000 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10376 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10377 0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10378 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10379 3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10380 5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10381 6.2394 0.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10382 5.2000 -1.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10383 1 2 1 0 10384 2 3 1 0 10385 2 4 1 0 10386 4 5 1 0 10387 5 6 1 0 10388 6 7 1 0 10389 6 8 1 0 10390M END 10391> <ID> (252) 10392318 10393 10394> <NAME> (252) 103955-methyl-2-hexanol 10396 10397> <SOL> (252) 10398-1.38 10399 10400> <SOL_classification> (252) 10401(B) medium 10402 10403> <smiles> (252) 10404CC(O)CCC(C)C 10405 10406$$$$ 104072-methyl-2-hexanol 10408 RDKit 2D 10409 10410 8 7 0 0 0 0 0 0 0 0999 V2000 10411 0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10412 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10413 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10414 3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10415 5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10416 6.2394 0.5997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10417 5.2000 -1.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10418 6.2391 -0.6002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10419 1 2 1 0 10420 2 3 1 0 10421 3 4 1 0 10422 4 5 1 0 10423 5 6 1 0 10424 5 7 1 0 10425 5 8 1 0 10426M END 10427> <ID> (253) 10428319 10429 10430> <NAME> (253) 104312-methyl-2-hexanol 10432 10433> <SOL> (253) 10434-1.08 10435 10436> <SOL_classification> (253) 10437(B) medium 10438 10439> <smiles> (253) 10440CCCCC(O)(C)C 10441 10442$$$$ 104432,2-dimethyl-3-pentanol 10444 RDKit 2D 10445 10446 8 7 0 0 0 0 0 0 0 0999 V2000 10447 0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10448 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10449 1.3000 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10450 0.2609 1.3502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10451 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10452 2.6000 -1.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10453 3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10454 4.9394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10455 1 2 1 0 10456 2 3 1 0 10457 2 4 1 0 10458 2 5 1 0 10459 5 6 1 0 10460 5 7 1 0 10461 7 8 1 0 10462M END 10463> <ID> (254) 10464320 10465 10466> <NAME> (254) 104672,2-dimethyl-3-pentanol 10468 10469> <SOL> (254) 10470-1.15 10471 10472> <SOL_classification> (254) 10473(B) medium 10474 10475> <smiles> (254) 10476CC(C)(C)C(O)CC 10477 10478$$$$ 104793-methyl-3-hexanol 10480 RDKit 2D 10481 10482 8 7 0 0 0 0 0 0 0 0999 V2000 10483 0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10484 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10485 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10486 2.6000 -1.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10487 1.5608 -0.6002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10488 3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10489 5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10490 6.2394 0.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10491 1 2 1 0 10492 2 3 1 0 10493 3 4 1 0 10494 3 5 1 0 10495 3 6 1 0 10496 6 7 1 0 10497 7 8 1 0 10498M END 10499> <ID> (255) 10500322 10501 10502> <NAME> (255) 105033-methyl-3-hexanol 10504 10505> <SOL> (255) 10506-1 10507 10508> <SOL_classification> (255) 10509(B) medium 10510 10511> <smiles> (255) 10512CCC(O)(C)CCC 10513 10514$$$$ 105152,3-dimethyl-2-pentanol 10516 RDKit 2D 10517 10518 8 7 0 0 0 0 0 0 0 0999 V2000 10519 1.3000 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10520 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10521 0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10522 0.2609 1.3502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10523 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10524 2.6000 -1.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10525 3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10526 4.9394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10527 1 2 1 0 10528 2 3 1 0 10529 2 4 1 0 10530 2 5 1 0 10531 5 6 1 0 10532 5 7 1 0 10533 7 8 1 0 10534M END 10535> <ID> (256) 10536323 10537 10538> <NAME> (256) 105392,3-dimethyl-2-pentanol 10540 10541> <SOL> (256) 10542-0.89 10543 10544> <SOL_classification> (256) 10545(C) high 10546 10547> <smiles> (256) 10548CC(O)(C)C(C)CC 10549 10550$$$$ 105512,3-dimethyl-3-pentanol 10552 RDKit 2D 10553 10554 8 7 0 0 0 0 0 0 0 0999 V2000 10555 0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10556 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10557 1.3000 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10558 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10559 3.6391 -0.6002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10560 2.6000 -1.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10561 3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10562 4.9394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10563 1 2 1 0 10564 2 3 1 0 10565 2 4 1 0 10566 4 5 1 0 10567 4 6 1 0 10568 4 7 1 0 10569 7 8 1 0 10570M END 10571> <ID> (257) 10572324 10573 10574> <NAME> (257) 105752,3-dimethyl-3-pentanol 10576 10577> <SOL> (257) 10578-0.85 10579 10580> <SOL_classification> (257) 10581(C) high 10582 10583> <smiles> (257) 10584CC(C)C(C)(O)CC 10585 10586$$$$ 105873-ethyl-3-pentanol 10588 RDKit 2D 10589 10590 8 7 0 0 0 0 0 0 0 0999 V2000 10591 2.6000 -1.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10592 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10593 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10594 0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10595 3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10596 4.9394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10597 1.2761 -0.7669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10598 1.2770 -1.9669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10599 1 2 1 0 10600 2 3 1 0 10601 3 4 1 0 10602 2 5 1 0 10603 5 6 1 0 10604 2 7 1 0 10605 7 8 1 0 10606M END 10607> <ID> (258) 10608325 10609 10610> <NAME> (258) 106113-ethyl-3-pentanol 10612 10613> <SOL> (258) 10614-0.85 10615 10616> <SOL_classification> (258) 10617(C) high 10618 10619> <smiles> (258) 10620OC(CC)(CC)CC 10621 10622$$$$ 106231-octanol 10624 RDKit 2D 10625 10626 9 8 0 0 0 0 0 0 0 0999 V2000 10627 0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10628 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10629 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10630 3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10631 5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10632 6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10633 7.7999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10634 9.0999 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10635 10.1394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10636 1 2 1 0 10637 2 3 1 0 10638 3 4 1 0 10639 4 5 1 0 10640 5 6 1 0 10641 6 7 1 0 10642 7 8 1 0 10643 8 9 1 0 10644M END 10645> <ID> (259) 10646327 10647 10648> <NAME> (259) 106491-octanol 10650 10651> <SOL> (259) 10652-2.39 10653 10654> <SOL_classification> (259) 10655(B) medium 10656 10657> <smiles> (259) 10658OCCCCCCCC 10659 10660$$$$ 106612-octanol 10662 RDKit 2D 10663 10664 9 8 0 0 0 0 0 0 0 0999 V2000 10665 0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10666 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10667 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10668 3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10669 5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10670 6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10671 7.7999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10672 8.8394 0.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10673 1.3000 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10674 1 2 1 0 10675 2 3 1 0 10676 3 4 1 0 10677 4 5 1 0 10678 5 6 1 0 10679 6 7 1 0 10680 7 8 1 0 10681 2 9 1 0 10682M END 10683> <ID> (260) 10684328 10685 10686> <NAME> (260) 106872-octanol 10688 10689> <SOL> (260) 10690-2.09 10691 10692> <SOL_classification> (260) 10693(B) medium 10694 10695> <smiles> (260) 10696OC(CCCCCC)C 10697 10698$$$$ 106992-ethyl-1-hexanol 10700 RDKit 2D 10701 10702 9 8 0 0 0 0 0 0 0 0999 V2000 10703 0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10704 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10705 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10706 3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10707 5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10708 6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10709 7.5394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10710 2.6031 -1.5008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10711 3.6432 -2.0994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10712 1 2 1 0 10713 2 3 1 0 10714 3 4 1 0 10715 4 5 1 0 10716 5 6 1 0 10717 6 7 1 0 10718 3 8 1 0 10719 8 9 1 0 10720M END 10721> <ID> (261) 10722329 10723 10724> <NAME> (261) 107252-ethyl-1-hexanol 10726 10727> <SOL> (261) 10728-2.11 10729 10730> <SOL_classification> (261) 10731(B) medium 10732 10733> <smiles> (261) 10734OCC(CCCC)CC 10735 10736$$$$ 107373-methyl-2-heptanol 10738 RDKit 2D 10739 10740 9 8 0 0 0 0 0 0 0 0999 V2000 10741 0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10742 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10743 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10744 3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10745 5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10746 5.2000 -1.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10747 6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10748 6.5000 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10749 7.5394 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10750 1 2 1 0 10751 2 3 1 0 10752 3 4 1 0 10753 4 5 1 0 10754 5 6 1 0 10755 5 7 1 0 10756 7 8 1 0 10757 7 9 1 0 10758M END 10759> <ID> (262) 10760330 10761 10762> <NAME> (262) 107633-methyl-2-heptanol 10764 10765> <SOL> (262) 10766-1.72 10767 10768> <SOL_classification> (262) 10769(B) medium 10770 10771> <smiles> (262) 10772CCCCC(C)C(C)O 10773 10774$$$$ 107752,2,3-trimethyl-3-pentanol 10776 RDKit 2D 10777 10778 9 8 0 0 0 0 0 0 0 0999 V2000 10779 0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10780 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10781 1.3000 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10782 0.2609 1.3502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10783 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10784 2.6000 -1.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10785 3.6391 -0.6002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10786 3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10787 4.9394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10788 1 2 1 0 10789 2 3 1 0 10790 2 4 1 0 10791 2 5 1 0 10792 5 6 1 0 10793 5 7 1 0 10794 5 8 1 0 10795 8 9 1 0 10796M END 10797> <ID> (263) 10798332 10799 10800> <NAME> (263) 108012,2,3-trimethyl-3-pentanol 10802 10803> <SOL> (263) 10804-1.27 10805 10806> <SOL_classification> (263) 10807(B) medium 10808 10809> <smiles> (263) 10810CC(C)(C)C(O)(C)CC 10811 10812$$$$ 108132-methyl-2-heptanol 10814 RDKit 2D 10815 10816 9 8 0 0 0 0 0 0 0 0999 V2000 10817 1.3000 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10818 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10819 0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10820 0.2609 1.3502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10821 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10822 3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10823 5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10824 6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10825 7.5394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10826 1 2 1 0 10827 2 3 1 0 10828 2 4 1 0 10829 2 5 1 0 10830 5 6 1 0 10831 6 7 1 0 10832 7 8 1 0 10833 8 9 1 0 10834M END 10835> <ID> (264) 10836333 10837 10838> <NAME> (264) 108392-methyl-2-heptanol 10840 10841> <SOL> (264) 10842-1.72 10843 10844> <SOL_classification> (264) 10845(B) medium 10846 10847> <smiles> (264) 10848CC(O)(C)CCCCC 10849 10850$$$$ 108512-phenylethanol 10852 RDKit 2D 10853 10854 9 9 0 0 0 0 0 0 0 0999 V2000 10855 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10856 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10857 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10858 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10859 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10860 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10861 0.0031 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10862 1.3039 -3.7494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10863 1.3064 -4.9494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10864 1 2 2 0 10865 2 3 1 0 10866 3 4 2 0 10867 4 5 1 0 10868 5 6 2 0 10869 6 1 1 0 10870 6 7 1 0 10871 7 8 1 0 10872 8 9 1 0 10873M END 10874> <ID> (265) 10875334 10876 10877> <NAME> (265) 108782-phenylethanol 10879 10880> <SOL> (265) 10881-0.74 10882 10883> <SOL_classification> (265) 10884(C) high 10885 10886> <smiles> (265) 10887c1ccccc1CCO 10888 10889$$$$ 10890benzhydrol 10891 RDKit 2D 10892 10893 14 15 0 0 0 0 0 0 0 0999 V2000 10894 3.6375 -0.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10895 2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10896 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10897 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10898 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10899 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10900 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10901 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10902 2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10903 3.8915 -3.7585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10904 3.8864 -5.2585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10905 2.5847 -6.0040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10906 1.2883 -5.2495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10907 1.2935 -3.7495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10908 1 2 1 0 10909 2 3 1 0 10910 3 4 2 0 10911 4 5 1 0 10912 5 6 2 0 10913 6 7 1 0 10914 3 8 1 0 10915 8 7 2 0 10916 2 9 1 0 10917 9 10 2 0 10918 10 11 1 0 10919 11 12 2 0 10920 12 13 1 0 10921 9 14 1 0 10922 14 13 2 0 10923M END 10924> <ID> (266) 10925335 10926 10927> <NAME> (266) 10928benzhydrol 10929 10930> <SOL> (266) 10931-2.55 10932 10933> <SOL_classification> (266) 10934(B) medium 10935 10936> <smiles> (266) 10937OC(c(cccc1)c1)c(cccc2)c2 10938 10939$$$$ 10940dodecanol 10941 RDKit 2D 10942 10943 13 12 0 0 0 0 0 0 0 0999 V2000 10944 0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10945 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10946 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10947 3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10948 5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10949 6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10950 7.7999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10951 9.0999 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10952 10.3999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10953 11.6999 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10954 12.9999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10955 14.2999 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10956 15.3393 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10957 1 2 1 0 10958 2 3 1 0 10959 3 4 1 0 10960 4 5 1 0 10961 5 6 1 0 10962 6 7 1 0 10963 7 8 1 0 10964 8 9 1 0 10965 9 10 1 0 10966 10 11 1 0 10967 11 12 1 0 10968 12 13 1 0 10969M END 10970> <ID> (267) 10971337 10972 10973> <NAME> (267) 10974dodecanol 10975 10976> <SOL> (267) 10977-4.67 10978 10979> <SOL_classification> (267) 10980(A) low 10981 10982> <smiles> (267) 10983OCCCCCCCCCCCC 10984 10985$$$$ 109863-phenylpropanol 10987 RDKit 2D 10988 10989 10 10 0 0 0 0 0 0 0 0999 V2000 10990 3.8916 -4.9570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10991 3.8933 -3.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10992 2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10993 2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10994 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10995 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10996 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10997 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10998 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10999 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11000 1 2 1 0 11001 2 3 1 0 11002 3 4 1 0 11003 4 5 1 0 11004 5 6 2 0 11005 6 7 1 0 11006 7 8 2 0 11007 8 9 1 0 11008 5 10 1 0 11009 10 9 2 0 11010M END 11011> <ID> (268) 11012338 11013 11014> <NAME> (268) 110153-phenylpropanol 11016 11017> <SOL> (268) 11018-1.38 11019 11020> <SOL_classification> (268) 11021(B) medium 11022 11023> <smiles> (268) 11024OCCCc(cccc1)c1 11025 11026$$$$ 110272-phenoxyethanol 11028 RDKit 2D 11029 11030 10 10 0 0 0 0 0 0 0 0999 V2000 11031 3.8916 -4.9570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11032 3.8933 -3.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11033 2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11034 2.5973 -1.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11035 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11036 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11037 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11038 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11039 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11040 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11041 1 2 1 0 11042 2 3 1 0 11043 3 4 1 0 11044 4 5 1 0 11045 5 6 2 0 11046 6 7 1 0 11047 7 8 2 0 11048 8 9 1 0 11049 5 10 1 0 11050 10 9 2 0 11051M END 11052> <ID> (269) 11053339 11054 11055> <NAME> (269) 110562-phenoxyethanol 11057 11058> <SOL> (269) 11059-0.71 11060 11061> <SOL_classification> (269) 11062(C) high 11063 11064> <smiles> (269) 11065OCCOc(cccc1)c1 11066 11067$$$$ 110681-nonanol 11069 RDKit 2D 11070 11071 10 9 0 0 0 0 0 0 0 0999 V2000 11072 0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11073 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11074 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11075 3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11076 5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11077 6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11078 7.7999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11079 9.0999 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11080 10.3999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11081 11.4393 0.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11082 1 2 1 0 11083 2 3 1 0 11084 3 4 1 0 11085 4 5 1 0 11086 5 6 1 0 11087 6 7 1 0 11088 7 8 1 0 11089 8 9 1 0 11090 9 10 1 0 11091M END 11092> <ID> (270) 11093340 11094 11095> <NAME> (270) 110961-nonanol 11097 11098> <SOL> (270) 11099-3.01 11100 11101> <SOL_classification> (270) 11102(A) low 11103 11104> <smiles> (270) 11105OCCCCCCCCC 11106 11107$$$$ 111084-methylcyclohexanol 11109 RDKit 2D 11110 11111 8 8 0 0 0 0 0 0 0 0999 V2000 11112 2.3383 -1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11113 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11114 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11115 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11116 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11117 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11118 -2.3383 1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11119 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11120 1 2 1 0 11121 2 3 1 0 11122 3 4 1 0 11123 4 5 1 0 11124 5 6 1 0 11125 5 7 1 0 11126 2 8 1 0 11127 8 6 1 0 11128M END 11129> <ID> (271) 11130342 11131 11132> <NAME> (271) 111334-methylcyclohexanol 11134 11135> <SOL> (271) 11136-0.88 11137 11138> <SOL_classification> (271) 11139(C) high 11140 11141> <smiles> (271) 11142OC(CCC(C1)C)C1 11143 11144$$$$ 111452,6-dichlorobenzyl_alcohol 11146 RDKit 2D 11147 11148 10 10 0 0 0 0 0 0 0 0999 V2000 11149 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11150 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11151 2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 11152 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11153 -0.0031 3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11154 -1.0432 3.5993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11155 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11156 -2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 11157 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11158 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11159 1 2 2 0 11160 2 3 1 0 11161 2 4 1 0 11162 4 5 1 0 11163 5 6 1 0 11164 4 7 2 0 11165 7 8 1 0 11166 7 9 1 0 11167 9 10 2 0 11168 10 1 1 0 11169M END 11170> <ID> (272) 11171343 11172 11173> <NAME> (272) 111742,6-dichlorobenzyl_alcohol 11175 11176> <SOL> (272) 11177-2.1 11178 11179> <SOL_classification> (272) 11180(B) medium 11181 11182> <smiles> (272) 11183c1c(Cl)c(CO)c(Cl)cc1 11184 11185$$$$ 11186phenol 11187 RDKit 2D 11188 11189 7 7 0 0 0 0 0 0 0 0999 V2000 11190 2.3383 -1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11191 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11192 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11193 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11194 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11195 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11196 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11197 1 2 1 0 11198 2 3 2 0 11199 3 4 1 0 11200 4 5 2 0 11201 5 6 1 0 11202 2 7 1 0 11203 7 6 2 0 11204M END 11205> <ID> (273) 11206344 11207 11208> <NAME> (273) 11209phenol 11210 11211> <SOL> (273) 112120 11213 11214> <SOL_classification> (273) 11215(C) high 11216 11217> <smiles> (273) 11218Oc(cccc1)c1 11219 11220$$$$ 112211,3-benzenediol 11222 RDKit 2D 11223 11224 8 8 0 0 0 0 0 0 0 0999 V2000 11225 2.3383 -1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11226 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11227 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11228 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11229 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11230 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11231 -2.3383 -1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11232 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11233 1 2 1 0 11234 2 3 2 0 11235 3 4 1 0 11236 4 5 2 0 11237 5 6 1 0 11238 6 7 1 0 11239 2 8 1 0 11240 8 6 2 0 11241M END 11242> <ID> (274) 11243345 11244 11245> <NAME> (274) 112461,3-benzenediol 11247 11248> <SOL> (274) 112490.81 11250 11251> <SOL_classification> (274) 11252(C) high 11253 11254> <smiles> (274) 11255Oc(cccc1O)c1 11256 11257$$$$ 112581,4-benzenediol 11259 RDKit 2D 11260 11261 8 8 0 0 0 0 0 0 0 0999 V2000 11262 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11263 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11264 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11265 0.0000 2.7000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11266 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11267 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11268 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11269 0.0000 -2.7000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11270 1 2 2 0 11271 2 3 1 0 11272 3 4 1 0 11273 3 5 2 0 11274 5 6 1 0 11275 6 7 2 0 11276 7 1 1 0 11277 7 8 1 0 11278M END 11279> <ID> (275) 11280347 11281 11282> <NAME> (275) 112831,4-benzenediol 11284 11285> <SOL> (275) 11286-0.17 11287 11288> <SOL_classification> (275) 11289(C) high 11290 11291> <smiles> (275) 11292c1cc(O)ccc1O 11293 11294$$$$ 11295o-cresol 11296 RDKit 2D 11297 11298 8 8 0 0 0 0 0 0 0 0999 V2000 11299 2.3383 -1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11300 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11301 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11302 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11303 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11304 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11305 2.3383 1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11306 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11307 1 2 1 0 11308 2 3 2 0 11309 3 4 1 0 11310 4 5 2 0 11311 5 6 1 0 11312 3 7 1 0 11313 2 8 1 0 11314 8 6 2 0 11315M END 11316> <ID> (276) 11317348 11318 11319> <NAME> (276) 11320o-cresol 11321 11322> <SOL> (276) 11323-0.62 11324 11325> <SOL_classification> (276) 11326(C) high 11327 11328> <smiles> (276) 11329Oc(c(ccc1)C)c1 11330 11331$$$$ 11332phenylmethanol 11333 RDKit 2D 11334 11335 8 8 0 0 0 0 0 0 0 0999 V2000 11336 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11337 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11338 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11339 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11340 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11341 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11342 0.0031 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11343 1.0432 -3.5993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11344 1 2 2 0 11345 2 3 1 0 11346 3 4 2 0 11347 4 5 1 0 11348 5 6 2 0 11349 6 1 1 0 11350 6 7 1 0 11351 7 8 1 0 11352M END 11353> <ID> (277) 11354349 11355 11356> <NAME> (277) 11357phenylmethanol 11358 11359> <SOL> (277) 11360-0.4 11361 11362> <SOL_classification> (277) 11363(C) high 11364 11365> <smiles> (277) 11366c1ccccc1CO 11367 11368$$$$ 11369p-cresol 11370 RDKit 2D 11371 11372 8 8 0 0 0 0 0 0 0 0999 V2000 11373 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11374 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11375 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11376 0.0000 2.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11377 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11378 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11379 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11380 0.0000 -2.7000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11381 1 2 2 0 11382 2 3 1 0 11383 3 4 1 0 11384 3 5 2 0 11385 5 6 1 0 11386 6 7 2 0 11387 7 1 1 0 11388 7 8 1 0 11389M END 11390> <ID> (278) 11391350 11392 11393> <NAME> (278) 11394p-cresol 11395 11396> <SOL> (278) 11397-0.7 11398 11399> <SOL_classification> (278) 11400(C) high 11401 11402> <smiles> (278) 11403c1cc(C)ccc1O 11404 11405$$$$ 11406salicyl_alcohol 11407 RDKit 2D 11408 11409 9 9 0 0 0 0 0 0 0 0999 V2000 11410 2.5956 -2.7031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11411 2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11412 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11413 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11414 2.3383 1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11415 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11416 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11417 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11418 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11419 1 2 1 0 11420 2 3 1 0 11421 3 4 2 0 11422 4 5 1 0 11423 4 6 1 0 11424 6 7 2 0 11425 7 8 1 0 11426 3 9 1 0 11427 9 8 2 0 11428M END 11429> <ID> (279) 11430352 11431 11432> <NAME> (279) 11433salicyl_alcohol 11434 11435> <SOL> (279) 11436-0.29 11437 11438> <SOL_classification> (279) 11439(C) high 11440 11441> <smiles> (279) 11442OCc(c(O)ccc1)c1 11443 11444$$$$ 114451-phenylethanol 11446 RDKit 2D 11447 11448 9 9 0 0 0 0 0 0 0 0999 V2000 11449 2.5956 -2.7031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11450 2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11451 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11452 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11453 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11454 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11455 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11456 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11457 3.6375 -0.9049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11458 1 2 1 0 11459 2 3 1 0 11460 3 4 2 0 11461 4 5 1 0 11462 5 6 2 0 11463 6 7 1 0 11464 7 8 2 0 11465 8 3 1 0 11466 2 9 1 0 11467M END 11468> <ID> (280) 11469353 11470 11471> <NAME> (280) 114721-phenylethanol 11473 11474> <SOL> (280) 11475-0.92 11476 11477> <SOL_classification> (280) 11478(C) high 11479 11480> <smiles> (280) 11481OC(c1ccccc1)C 11482 11483$$$$ 114842,4-dimethylphenol 11485 RDKit 2D 11486 11487 9 9 0 0 0 0 0 0 0 0999 V2000 11488 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11489 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11490 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11491 0.0000 2.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11492 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11493 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11494 -2.3383 -1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11495 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11496 0.0000 -2.7000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11497 1 2 2 0 11498 2 3 1 0 11499 3 4 1 0 11500 3 5 2 0 11501 5 6 1 0 11502 6 7 1 0 11503 6 8 2 0 11504 8 1 1 0 11505 8 9 1 0 11506M END 11507> <ID> (281) 11508354 11509 11510> <NAME> (281) 115112,4-dimethylphenol 11512 11513> <SOL> (281) 11514-1.19 11515 11516> <SOL_classification> (281) 11517(B) medium 11518 11519> <smiles> (281) 11520c1cc(C)cc(C)c1O 11521 11522$$$$ 115233,5-dimethylphenol 11524 RDKit 2D 11525 11526 9 9 0 0 0 0 0 0 0 0999 V2000 11527 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11528 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11529 2.3383 1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11530 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11531 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11532 -2.3383 1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11533 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11534 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11535 0.0000 -2.7000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11536 1 2 2 0 11537 2 3 1 0 11538 2 4 1 0 11539 4 5 2 0 11540 5 6 1 0 11541 5 7 1 0 11542 7 8 2 0 11543 8 1 1 0 11544 8 9 1 0 11545M END 11546> <ID> (282) 11547355 11548 11549> <NAME> (282) 115503,5-dimethylphenol 11551 11552> <SOL> (282) 11553-1.4 11554 11555> <SOL_classification> (282) 11556(B) medium 11557 11558> <smiles> (282) 11559c1c(C)cc(C)cc1O 11560 11561$$$$ 11562p-t-butylphenol 11563 RDKit 2D 11564 11565 11 11 0 0 0 0 0 0 0 0999 V2000 11566 2.3383 -1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11567 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11568 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11569 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11570 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11571 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11572 -2.5988 1.5004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11573 -2.5996 2.7004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11574 -3.6378 0.9001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11575 -3.6383 2.0999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11576 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11577 1 2 1 0 11578 2 3 2 0 11579 3 4 1 0 11580 4 5 2 0 11581 5 6 1 0 11582 5 7 1 0 11583 7 8 1 0 11584 7 9 1 0 11585 7 10 1 0 11586 2 11 1 0 11587 11 6 2 0 11588M END 11589> <ID> (283) 11590357 11591 11592> <NAME> (283) 11593p-t-butylphenol 11594 11595> <SOL> (283) 11596-2.41 11597 11598> <SOL_classification> (283) 11599(B) medium 11600 11601> <smiles> (283) 11602Oc(ccc(c1)C(C)(C)C)c1 11603 11604$$$$ 11605p-phenylphenol 11606 RDKit 2D 11607 11608 13 14 0 0 0 0 0 0 0 0999 V2000 11609 2.3383 -1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11610 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11611 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11612 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11613 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11614 -2.5987 1.5004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11615 -2.6012 3.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11616 -3.9015 3.7484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11617 -5.1993 2.9963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11618 -5.1969 1.4963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11619 -3.8967 0.7484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11620 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11621 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11622 1 2 1 0 11623 2 3 2 0 11624 3 4 1 0 11625 4 5 2 0 11626 5 6 1 0 11627 6 7 2 0 11628 7 8 1 0 11629 8 9 2 0 11630 9 10 1 0 11631 6 11 1 0 11632 11 10 2 0 11633 5 12 1 0 11634 2 13 1 0 11635 13 12 2 0 11636M END 11637> <ID> (284) 11638358 11639 11640> <NAME> (284) 11641p-phenylphenol 11642 11643> <SOL> (284) 11644-3.48 11645 11646> <SOL_classification> (284) 11647(A) low 11648 11649> <smiles> (284) 11650Oc(ccc(c(cccc1)c1)c2)c2 11651 11652$$$$ 11653diphenylolpropane 11654 RDKit 2D 11655 11656 17 18 0 0 0 0 0 0 0 0999 V2000 11657 2.3383 -1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11658 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11659 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11660 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11661 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11662 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11663 -2.5988 1.5004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11664 -2.5998 3.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11665 -3.8993 3.7504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11666 -3.9002 5.2504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11667 -2.6017 6.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11668 -2.6024 7.2012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11669 -1.3022 5.2521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11670 -1.3012 3.7521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11671 -3.6378 0.9001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11672 -2.5986 0.3004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11673 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11674 1 2 1 0 11675 2 3 2 0 11676 3 4 1 0 11677 4 5 2 0 11678 5 6 1 0 11679 5 7 1 0 11680 7 8 1 0 11681 8 9 2 0 11682 9 10 1 0 11683 10 11 2 0 11684 11 12 1 0 11685 11 13 1 0 11686 8 14 1 0 11687 14 13 2 0 11688 7 15 1 0 11689 7 16 1 0 11690 2 17 1 0 11691 17 6 2 0 11692M END 11693> <ID> (285) 11694359 11695 11696> <NAME> (285) 11697diphenylolpropane 11698 11699> <SOL> (285) 11700-2.82 11701 11702> <SOL_classification> (285) 11703(B) medium 11704 11705> <smiles> (285) 11706Oc(ccc(c1)C(c(ccc(O)c2)c2)(C)C)c1 11707 11708$$$$ 117091-naphthol 11710 RDKit 2D 11711 11712 11 12 0 0 0 0 0 0 0 0999 V2000 11713 1.2964 -2.6973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11714 1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11715 0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11716 0.0000 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11717 -1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11718 -2.6111 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11719 -2.6111 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11720 1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11721 2.5929 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11722 -1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11723 2.5929 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11724 1 2 1 0 11725 2 3 2 0 11726 3 4 1 0 11727 4 5 1 0 11728 5 6 2 0 11729 6 7 1 0 11730 4 8 2 0 11731 8 9 1 0 11732 3 10 1 0 11733 10 7 2 0 11734 2 11 1 0 11735 11 9 2 0 11736M END 11737> <ID> (286) 11738360 11739 11740> <NAME> (286) 117411-naphthol 11742 11743> <SOL> (286) 11744-2.22 11745 11746> <SOL_classification> (286) 11747(B) medium 11748 11749> <smiles> (286) 11750Oc(c(c(ccc1)cc2)c1)c2 11751 11752$$$$ 11753naphthalene-1,5-diol 11754 RDKit 2D 11755 11756 12 13 0 0 0 0 0 0 0 0999 V2000 11757 1.2964 -2.6973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11758 1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11759 0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11760 0.0000 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11761 -1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11762 -1.2928 2.6973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11763 -2.6111 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11764 -2.6111 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11765 1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11766 2.5929 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11767 -1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11768 2.5929 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11769 1 2 1 0 11770 2 3 2 0 11771 3 4 1 0 11772 4 5 1 0 11773 5 6 1 0 11774 5 7 2 0 11775 7 8 1 0 11776 4 9 2 0 11777 9 10 1 0 11778 3 11 1 0 11779 11 8 2 0 11780 2 12 1 0 11781 12 10 2 0 11782M END 11783> <ID> (287) 11784362 11785 11786> <NAME> (287) 11787naphthalene-1,5-diol 11788 11789> <SOL> (287) 11790-2.92 11791 11792> <SOL_classification> (287) 11793(B) medium 11794 11795> <smiles> (287) 11796Oc(c(c(c(O)cc1)cc2)c1)c2 11797 11798$$$$ 11799o-ethylphenol 11800 RDKit 2D 11801 11802 9 9 0 0 0 0 0 0 0 0999 V2000 11803 2.3383 -1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11804 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11805 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11806 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11807 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11808 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11809 2.5972 1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11810 2.5955 2.7031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11811 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11812 1 2 1 0 11813 2 3 2 0 11814 3 4 1 0 11815 4 5 2 0 11816 5 6 1 0 11817 3 7 1 0 11818 7 8 1 0 11819 2 9 1 0 11820 9 6 2 0 11821M END 11822> <ID> (288) 11823363 11824 11825> <NAME> (288) 11826o-ethylphenol 11827 11828> <SOL> (288) 11829-1.36 11830 11831> <SOL_classification> (288) 11832(B) medium 11833 11834> <smiles> (288) 11835Oc(c(ccc1)CC)c1 11836 11837$$$$ 118382-phenylphenol 11839 RDKit 2D 11840 11841 13 14 0 0 0 0 0 0 0 0999 V2000 11842 2.3383 -1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11843 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11844 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11845 2.5987 1.5004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11846 3.8991 0.7525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11847 5.1969 1.5046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11848 5.1945 3.0046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11849 3.8943 3.7525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11850 2.5964 3.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11851 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11852 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11853 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11854 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11855 1 2 1 0 11856 2 3 2 0 11857 3 4 1 0 11858 4 5 2 0 11859 5 6 1 0 11860 6 7 2 0 11861 7 8 1 0 11862 4 9 1 0 11863 9 8 2 0 11864 3 10 1 0 11865 10 11 2 0 11866 11 12 1 0 11867 2 13 1 0 11868 13 12 2 0 11869M END 11870> <ID> (289) 11871364 11872 11873> <NAME> (289) 118742-phenylphenol 11875 11876> <SOL> (289) 11877-2.39 11878 11879> <SOL_classification> (289) 11880(B) medium 11881 11882> <smiles> (289) 11883Oc(c(c(cccc1)c1)ccc2)c2 11884 11885$$$$ 11886propanal 11887 RDKit 2D 11888 11889 4 3 0 0 0 0 0 0 0 0999 V2000 11890 0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11891 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11892 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11893 3.6394 0.5997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11894 1 2 1 0 11895 2 3 1 0 11896 3 4 2 0 11897M END 11898> <ID> (290) 11899365 11900 11901> <NAME> (290) 11902propanal 11903 11904> <SOL> (290) 119050.58 11906 11907> <SOL_classification> (290) 11908(C) high 11909 11910> <smiles> (290) 11911CCC=O 11912 11913$$$$ 11914pentanal 11915 RDKit 2D 11916 11917 6 5 0 0 0 0 0 0 0 0999 V2000 11918 0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11919 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11920 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11921 3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11922 5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11923 6.2394 0.5997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11924 1 2 1 0 11925 2 3 1 0 11926 3 4 1 0 11927 4 5 1 0 11928 5 6 2 0 11929M END 11930> <ID> (291) 11931367 11932 11933> <NAME> (291) 11934pentanal 11935 11936> <SOL> (291) 11937-0.85 11938 11939> <SOL_classification> (291) 11940(C) high 11941 11942> <smiles> (291) 11943CCCCC=O 11944 11945$$$$ 11946hexanal 11947 RDKit 2D 11948 11949 7 6 0 0 0 0 0 0 0 0999 V2000 11950 0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11951 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11952 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11953 3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11954 5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11955 6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11956 7.5394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11957 1 2 2 0 11958 2 3 1 0 11959 3 4 1 0 11960 4 5 1 0 11961 5 6 1 0 11962 6 7 1 0 11963M END 11964> <ID> (292) 11965368 11966 11967> <NAME> (292) 11968hexanal 11969 11970> <SOL> (292) 11971-1.3 11972 11973> <SOL_classification> (292) 11974(B) medium 11975 11976> <smiles> (292) 11977O=CCCCCC 11978 11979$$$$ 11980heptanal 11981 RDKit 2D 11982 11983 8 7 0 0 0 0 0 0 0 0999 V2000 11984 0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11985 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11986 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11987 3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11988 5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11989 6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11990 7.7999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11991 8.8394 0.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11992 1 2 2 0 11993 2 3 1 0 11994 3 4 1 0 11995 4 5 1 0 11996 5 6 1 0 11997 6 7 1 0 11998 7 8 1 0 11999M END 12000> <ID> (293) 12001369 12002 12003> <NAME> (293) 12004heptanal 12005 12006> <SOL> (293) 12007-1.7 12008 12009> <SOL_classification> (293) 12010(B) medium 12011 12012> <smiles> (293) 12013O=CCCCCCC 12014 12015$$$$ 12016octanal 12017 RDKit 2D 12018 12019 9 8 0 0 0 0 0 0 0 0999 V2000 12020 0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12021 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12022 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12023 3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12024 5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12025 6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12026 7.7999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12027 9.0999 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12028 10.1394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12029 1 2 2 0 12030 2 3 1 0 12031 3 4 1 0 12032 4 5 1 0 12033 5 6 1 0 12034 6 7 1 0 12035 7 8 1 0 12036 8 9 1 0 12037M END 12038> <ID> (294) 12039370 12040 12041> <NAME> (294) 12042octanal 12043 12044> <SOL> (294) 12045-2.36 12046 12047> <SOL_classification> (294) 12048(B) medium 12049 12050> <smiles> (294) 12051O=CCCCCCCC 12052 12053$$$$ 12054acrolein 12055 RDKit 2D 12056 12057 4 3 0 0 0 0 0 0 0 0999 V2000 12058 0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12059 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12060 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12061 3.6394 0.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12062 1 2 2 0 12063 2 3 1 0 12064 3 4 2 0 12065M END 12066> <ID> (295) 12067372 12068 12069> <NAME> (295) 12070acrolein 12071 12072> <SOL> (295) 120730.57 12074 12075> <SOL_classification> (295) 12076(C) high 12077 12078> <smiles> (295) 12079O=CC=C 12080 12081$$$$ 120822-butenal 12083 RDKit 2D 12084 12085 5 4 0 0 0 0 0 0 0 0999 V2000 12086 0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12087 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12088 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12089 3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12090 4.9394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12091 1 2 2 0 12092 2 3 1 0 12093 3 4 2 3 12094 4 5 1 0 12095M END 12096> <ID> (296) 12097373 12098 12099> <NAME> (296) 121002-butenal 12101 12102> <SOL> (296) 121030.32 12104 12105> <SOL_classification> (296) 12106(C) high 12107 12108> <smiles> (296) 12109O=CC=CC 12110 12111$$$$ 12112benzaldehyde 12113 RDKit 2D 12114 12115 8 8 0 0 0 0 0 0 0 0999 V2000 12116 2.5956 -2.7031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12117 2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12118 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12119 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12120 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12121 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12122 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12123 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12124 1 2 2 0 12125 2 3 1 0 12126 3 4 2 0 12127 4 5 1 0 12128 5 6 2 0 12129 6 7 1 0 12130 3 8 1 0 12131 8 7 2 0 12132M END 12133> <ID> (297) 12134374 12135 12136> <NAME> (297) 12137benzaldehyde 12138 12139> <SOL> (297) 12140-1.19 12141 12142> <SOL_classification> (297) 12143(B) medium 12144 12145> <smiles> (297) 12146O=Cc(cccc1)c1 12147 12148$$$$ 12149piperonal 12150 RDKit 2D 12151 12152 11 12 0 0 0 0 0 0 0 0999 V2000 12153 -3.6251 2.6919 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12154 -3.6187 1.4919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12155 -2.3155 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12156 -2.3155 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12157 -1.0028 -1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12158 0.2917 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12159 1.7138 -1.2033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12160 2.5889 0.0182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12161 1.7138 1.2033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12162 0.2917 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12163 -1.0028 1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12164 1 2 2 0 12165 2 3 1 0 12166 3 4 2 0 12167 4 5 1 0 12168 5 6 2 0 12169 6 7 1 0 12170 7 8 1 0 12171 8 9 1 0 12172 6 10 1 0 12173 10 9 1 0 12174 3 11 1 0 12175 11 10 2 0 12176M END 12177> <ID> (298) 12178375 12179 12180> <NAME> (298) 12181piperonal 12182 12183> <SOL> (298) 12184-1.63 12185 12186> <SOL_classification> (298) 12187(B) medium 12188 12189> <smiles> (298) 12190O=Cc(ccc(OCO1)c12)c2 12191 12192$$$$ 121932-butanone 12194 RDKit 2D 12195 12196 5 4 0 0 0 0 0 0 0 0999 V2000 12197 0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12198 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12199 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12200 3.6394 0.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12201 1.3000 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12202 1 2 2 0 12203 2 3 1 0 12204 3 4 1 0 12205 2 5 1 0 12206M END 12207> <ID> (299) 12208377 12209 12210> <NAME> (299) 122112-butanone 12212 12213> <SOL> (299) 122140.52 12215 12216> <SOL_classification> (299) 12217(C) high 12218 12219> <smiles> (299) 12220O=C(CC)C 12221 12222$$$$ 122232-pentanone 12224 RDKit 2D 12225 12226 6 5 0 0 0 0 0 0 0 0999 V2000 12227 0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12228 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12229 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12230 3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12231 4.9394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12232 1.3000 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12233 1 2 2 0 12234 2 3 1 0 12235 3 4 1 0 12236 4 5 1 0 12237 2 6 1 0 12238M END 12239> <ID> (300) 12240378 12241 12242> <NAME> (300) 122432-pentanone 12244 12245> <SOL> (300) 12246-0.19 12247 12248> <SOL_classification> (300) 12249(C) high 12250 12251> <smiles> (300) 12252O=C(CCC)C 12253 12254$$$$ 122552-hexanone 12256 RDKit 2D 12257 12258 7 6 0 0 0 0 0 0 0 0999 V2000 12259 0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12260 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12261 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12262 3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12263 5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12264 6.2394 0.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12265 1.3000 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12266 1 2 2 0 12267 2 3 1 0 12268 3 4 1 0 12269 4 5 1 0 12270 5 6 1 0 12271 2 7 1 0 12272M END 12273> <ID> (301) 12274379 12275 12276> <NAME> (301) 122772-hexanone 12278 12279> <SOL> (301) 12280-0.8 12281 12282> <SOL_classification> (301) 12283(C) high 12284 12285> <smiles> (301) 12286O=C(CCCC)C 12287 12288$$$$ 122894-methyl-2-pentanone 12290 RDKit 2D 12291 12292 7 6 0 0 0 0 0 0 0 0999 V2000 12293 0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12294 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12295 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12296 3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12297 4.9394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12298 3.9000 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12299 1.3000 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12300 1 2 2 0 12301 2 3 1 0 12302 3 4 1 0 12303 4 5 1 0 12304 4 6 1 0 12305 2 7 1 0 12306M END 12307> <ID> (302) 12308380 12309 12310> <NAME> (302) 123114-methyl-2-pentanone 12312 12313> <SOL> (302) 12314-1.42 12315 12316> <SOL_classification> (302) 12317(B) medium 12318 12319> <smiles> (302) 12320O=C(CC(C)C)C 12321 12322$$$$ 123232-heptanone 12324 RDKit 2D 12325 12326 8 7 0 0 0 0 0 0 0 0999 V2000 12327 0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12328 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12329 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12330 3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12331 5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12332 6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12333 7.5394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12334 1.3000 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12335 1 2 2 0 12336 2 3 1 0 12337 3 4 1 0 12338 4 5 1 0 12339 5 6 1 0 12340 6 7 1 0 12341 2 8 1 0 12342M END 12343> <ID> (303) 12344382 12345 12346> <NAME> (303) 123472-heptanone 12348 12349> <SOL> (303) 12350-1.42 12351 12352> <SOL_classification> (303) 12353(B) medium 12354 12355> <smiles> (303) 12356O=C(CCCCC)C 12357 12358$$$$ 123594-heptanone 12360 RDKit 2D 12361 12362 8 7 0 0 0 0 0 0 0 0999 V2000 12363 3.9000 1.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12364 3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12365 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12366 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12367 0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12368 5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12369 6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12370 7.5394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12371 1 2 2 0 12372 2 3 1 0 12373 3 4 1 0 12374 4 5 1 0 12375 2 6 1 0 12376 6 7 1 0 12377 7 8 1 0 12378M END 12379> <ID> (304) 12380383 12381 12382> <NAME> (304) 123834-heptanone 12384 12385> <SOL> (304) 12386-1.3 12387 12388> <SOL_classification> (304) 12389(B) medium 12390 12391> <smiles> (304) 12392O=C(CCC)CCC 12393 12394$$$$ 123952-octanone 12396 RDKit 2D 12397 12398 9 8 0 0 0 0 0 0 0 0999 V2000 12399 0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12400 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12401 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12402 3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12403 5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12404 6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12405 7.7999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12406 8.8394 0.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12407 1.3000 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12408 1 2 2 0 12409 2 3 1 0 12410 3 4 1 0 12411 4 5 1 0 12412 5 6 1 0 12413 6 7 1 0 12414 7 8 1 0 12415 2 9 1 0 12416M END 12417> <ID> (305) 12418384 12419 12420> <NAME> (305) 124212-octanone 12422 12423> <SOL> (305) 12424-2.05 12425 12426> <SOL_classification> (305) 12427(B) medium 12428 12429> <smiles> (305) 12430O=C(CCCCCC)C 12431 12432$$$$ 124335-nonanone 12434 RDKit 2D 12435 12436 10 9 0 0 0 0 0 0 0 0999 V2000 12437 5.2000 -1.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12438 5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12439 3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12440 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12441 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12442 0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12443 6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12444 7.7999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12445 9.0999 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12446 10.1394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12447 1 2 2 0 12448 2 3 1 0 12449 3 4 1 0 12450 4 5 1 0 12451 5 6 1 0 12452 2 7 1 0 12453 7 8 1 0 12454 8 9 1 0 12455 9 10 1 0 12456M END 12457> <ID> (306) 12458385 12459 12460> <NAME> (306) 124615-nonanone 12462 12463> <SOL> (306) 12464-2.59 12465 12466> <SOL_classification> (306) 12467(B) medium 12468 12469> <smiles> (306) 12470O=C(CCCC)CCCC 12471 12472$$$$ 124731-hexen-3-one 12474 RDKit 2D 12475 12476 7 6 0 0 0 0 0 0 0 0999 V2000 12477 2.6000 -1.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12478 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12479 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12480 0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12481 3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12482 5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12483 6.2394 0.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12484 1 2 2 0 12485 2 3 1 0 12486 3 4 2 0 12487 2 5 1 0 12488 5 6 1 0 12489 6 7 1 0 12490M END 12491> <ID> (307) 12492387 12493 12494> <NAME> (307) 124951-hexen-3-one 12496 12497> <SOL> (307) 12498-0.83 12499 12500> <SOL_classification> (307) 12501(C) high 12502 12503> <smiles> (307) 12504O=C(C=C)CCC 12505 12506$$$$ 12507isophorone 12508 RDKit 2D 12509 12510 10 10 0 0 0 0 0 0 0 0999 V2000 12511 2.3383 -1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12512 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12513 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12514 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12515 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12516 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12517 -2.3238 -0.1256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12518 -1.2708 -1.9497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12519 0.0000 2.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12520 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12521 1 2 2 0 12522 2 3 1 0 12523 3 4 2 3 12524 4 5 1 0 12525 5 6 1 0 12526 6 7 1 0 12527 6 8 1 0 12528 4 9 1 0 12529 2 10 1 0 12530 10 6 1 0 12531M END 12532> <ID> (308) 12533388 12534 12535> <NAME> (308) 12536isophorone 12537 12538> <SOL> (308) 12539-1.06 12540 12541> <SOL_classification> (308) 12542(B) medium 12543 12544> <smiles> (308) 12545O=C(C=C(CC1(C)C)C)C1 12546 12547$$$$ 125485-methyl-2-hexanone 12549 RDKit 2D 12550 12551 8 7 0 0 0 0 0 0 0 0999 V2000 12552 0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12553 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12554 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12555 3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12556 5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12557 6.2394 0.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12558 5.2000 -1.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12559 1.3000 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12560 1 2 2 0 12561 2 3 1 0 12562 3 4 1 0 12563 4 5 1 0 12564 5 6 1 0 12565 5 7 1 0 12566 2 8 1 0 12567M END 12568> <ID> (309) 12569389 12570 12571> <NAME> (309) 125725-methyl-2-hexanone 12573 12574> <SOL> (309) 12575-1.33 12576 12577> <SOL_classification> (309) 12578(B) medium 12579 12580> <smiles> (309) 12581O=C(CCC(C)C)C 12582 12583$$$$ 12584propiophenone 12585 RDKit 2D 12586 12587 10 10 0 0 0 0 0 0 0 0999 V2000 12588 3.6375 -0.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12589 2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12590 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12591 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12592 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12593 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12594 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12595 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12596 2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12597 3.6331 -3.6060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12598 1 2 2 0 12599 2 3 1 0 12600 3 4 2 0 12601 4 5 1 0 12602 5 6 2 0 12603 6 7 1 0 12604 3 8 1 0 12605 8 7 2 0 12606 2 9 1 0 12607 9 10 1 0 12608M END 12609> <ID> (310) 12610390 12611 12612> <NAME> (310) 12613propiophenone 12614 12615> <SOL> (310) 12616-1.83 12617 12618> <SOL_classification> (310) 12619(B) medium 12620 12621> <smiles> (310) 12622O=C(c(cccc1)c1)CC 12623 12624$$$$ 126252,4-pentanedione 12626 RDKit 2D 12627 12628 7 6 0 0 0 0 0 0 0 0999 V2000 12629 1.3000 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12630 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12631 0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12632 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12633 3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12634 4.9394 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12635 3.9000 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12636 1 2 1 0 12637 2 3 2 0 12638 2 4 1 0 12639 4 5 1 0 12640 5 6 2 0 12641 5 7 1 0 12642M END 12643> <ID> (311) 12644392 12645 12646> <NAME> (311) 126472,4-pentanedione 12648 12649> <SOL> (311) 126500.22 12651 12652> <SOL_classification> (311) 12653(C) high 12654 12655> <smiles> (311) 12656CC(=O)CC(=O)C 12657 12658$$$$ 126592-decanone 12660 RDKit 2D 12661 12662 11 10 0 0 0 0 0 0 0 0999 V2000 12663 0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12664 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12665 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12666 3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12667 5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12668 6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12669 7.7999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12670 9.0999 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12671 10.3999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12672 11.4393 0.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12673 1.3000 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12674 1 2 2 0 12675 2 3 1 0 12676 3 4 1 0 12677 4 5 1 0 12678 5 6 1 0 12679 6 7 1 0 12680 7 8 1 0 12681 8 9 1 0 12682 9 10 1 0 12683 2 11 1 0 12684M END 12685> <ID> (312) 12686393 12687 12688> <NAME> (312) 126892-decanone 12690 12691> <SOL> (312) 12692-3.31 12693 12694> <SOL_classification> (312) 12695(A) low 12696 12697> <smiles> (312) 12698O=C(CCCCCCCC)C 12699 12700$$$$ 12701progesterone 12702 RDKit 2D 12703 12704 23 26 0 0 0 0 0 0 0 0999 V2000 12705 4.3386 4.6401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12706 3.3007 4.0378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12707 3.3032 2.5367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12708 2.0440 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12709 2.0440 0.3467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12710 0.8030 -0.3650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12711 -0.4380 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12712 -1.6790 -0.3832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12713 -1.6790 -1.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12714 -2.9382 -2.5732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12715 -4.1792 -1.8432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12716 -5.2209 -2.4390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12717 -4.1792 -0.4015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12718 -0.4197 -2.5550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12719 -2.9565 0.3102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12720 -1.6930 0.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12721 -0.4562 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12722 0.8212 -1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12723 4.5625 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12724 0.8030 2.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12725 2.0413 2.9885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12726 4.5625 1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12727 2.2604 4.6358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12728 1 2 2 0 12729 2 3 1 0 12730 3 4 1 0 12731 4 5 1 0 12732 5 6 1 0 12733 6 7 1 0 12734 7 8 1 0 12735 8 9 1 0 12736 9 10 2 3 12737 10 11 1 0 12738 11 12 2 0 12739 11 13 1 0 12740 9 14 1 0 12741 8 15 1 0 12742 15 13 1 0 12743 8 16 1 0 12744 7 17 1 0 12745 6 18 1 0 12746 18 14 1 0 12747 5 19 1 0 12748 4 20 1 0 12749 20 17 1 0 12750 4 21 1 0 12751 3 22 1 0 12752 22 19 1 0 12753 2 23 1 0 12754M END 12755> <ID> (313) 12756394 12757 12758> <NAME> (313) 12759progesterone 12760 12761> <SOL> (313) 12762-4.43 12763 12764> <SOL_classification> (313) 12765(A) low 12766 12767> <smiles> (313) 12768O=C(C(C(C(C(C(C(C(=CC(=O)C1)C2)(C1)C)C3)C2)C4)(C3)C)C4)C 12769 12770$$$$ 12771acetophenone 12772 RDKit 2D 12773 12774 9 9 0 0 0 0 0 0 0 0999 V2000 12775 2.5956 -2.7031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12776 2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12777 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12778 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12779 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12780 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12781 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12782 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12783 3.6375 -0.9049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12784 1 2 2 0 12785 2 3 1 0 12786 3 4 2 0 12787 4 5 1 0 12788 5 6 2 0 12789 6 7 1 0 12790 3 8 1 0 12791 8 7 2 0 12792 2 9 1 0 12793M END 12794> <ID> (314) 12795395 12796 12797> <NAME> (314) 12798acetophenone 12799 12800> <SOL> (314) 12801-1.28 12802 12803> <SOL_classification> (314) 12804(B) medium 12805 12806> <smiles> (314) 12807O=C(c(cccc1)c1)C 12808 12809$$$$ 12810anthraquinone 12811 RDKit 2D 12812 12813 16 18 0 0 0 0 0 0 0 0999 V2000 12814 0.0037 -2.7002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12815 0.0000 -1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12816 1.2806 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12817 1.2806 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12818 0.0000 1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12819 0.0037 2.7002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12820 -1.2989 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12821 -2.5978 1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12822 -3.8968 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12823 -3.8968 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12824 -2.5978 -1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12825 2.5978 1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12826 3.8968 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12827 3.8968 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12828 2.5978 -1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12829 -1.2989 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12830 1 2 2 0 12831 2 3 1 0 12832 3 4 2 0 12833 4 5 1 0 12834 5 6 2 0 12835 5 7 1 0 12836 7 8 1 0 12837 8 9 2 0 12838 9 10 1 0 12839 10 11 2 0 12840 4 12 1 0 12841 12 13 2 0 12842 13 14 1 0 12843 3 15 1 0 12844 15 14 2 0 12845 2 16 1 0 12846 16 7 2 0 12847 16 11 1 0 12848M END 12849> <ID> (315) 12850397 12851 12852> <NAME> (315) 12853anthraquinone 12854 12855> <SOL> (315) 12856-5.19 12857 12858> <SOL_classification> (315) 12859(A) low 12860 12861> <smiles> (315) 12862O=C(c(c(C(=O)c1cccc2)ccc3)c3)c12 12863 12864$$$$ 12865acetic_acid 12866 RDKit 2D 12867 12868 4 3 0 0 0 0 0 0 0 0999 V2000 12869 1.3000 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12870 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12871 0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12872 2.3394 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12873 1 2 1 0 12874 2 3 2 0 12875 2 4 1 0 12876M END 12877> <ID> (316) 12878398 12879 12880> <NAME> (316) 12881acetic_acid 12882 12883> <SOL> (316) 128841.22 12885 12886> <SOL_classification> (316) 12887(C) high 12888 12889> <smiles> (316) 12890CC(=O)O 12891 12892$$$$ 12893oxalic_acid 12894 RDKit 2D 12895 12896 6 5 0 0 0 0 0 0 0 0999 V2000 12897 1.3000 1.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12898 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12899 0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12900 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12901 3.6394 0.5997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12902 2.6000 -1.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12903 1 2 1 0 12904 2 3 2 0 12905 2 4 1 0 12906 4 5 2 0 12907 4 6 1 0 12908M END 12909> <ID> (317) 12910399 12911 12912> <NAME> (317) 12913oxalic_acid 12914 12915> <SOL> (317) 129160.38 12917 12918> <SOL_classification> (317) 12919(C) high 12920 12921> <smiles> (317) 12922OC(=O)C(=O)O 12923 12924$$$$ 12925butyric_acid 12926 RDKit 2D 12927 12928 6 5 0 0 0 0 0 0 0 0999 V2000 12929 0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12930 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12931 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12932 3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12933 4.9394 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12934 3.9000 1.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12935 1 2 1 0 12936 2 3 1 0 12937 3 4 1 0 12938 4 5 2 0 12939 4 6 1 0 12940M END 12941> <ID> (318) 12942400 12943 12944> <NAME> (318) 12945butyric_acid 12946 12947> <SOL> (318) 12948-0.19 12949 12950> <SOL_classification> (318) 12951(C) high 12952 12953> <smiles> (318) 12954CCCC(=O)O 12955 12956$$$$ 12957glutaric_acid 12958 RDKit 2D 12959 12960 9 8 0 0 0 0 0 0 0 0999 V2000 12961 0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12962 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12963 1.3000 1.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12964 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12965 3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12966 5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12967 6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12968 7.5394 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12969 6.5000 1.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12970 1 2 2 0 12971 2 3 1 0 12972 2 4 1 0 12973 4 5 1 0 12974 5 6 1 0 12975 6 7 1 0 12976 7 8 2 0 12977 7 9 1 0 12978M END 12979> <ID> (319) 12980402 12981 12982> <NAME> (319) 12983glutaric_acid 12984 12985> <SOL> (319) 129861 12987 12988> <SOL_classification> (319) 12989(C) high 12990 12991> <smiles> (319) 12992O=C(O)CCCC(=O)O 12993 12994$$$$ 12995caproic_acid 12996 RDKit 2D 12997 12998 8 7 0 0 0 0 0 0 0 0999 V2000 12999 0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13000 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13001 1.3000 1.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13002 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13003 3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13004 5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13005 6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13006 7.5394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13007 1 2 2 0 13008 2 3 1 0 13009 2 4 1 0 13010 4 5 1 0 13011 5 6 1 0 13012 6 7 1 0 13013 7 8 1 0 13014M END 13015> <ID> (320) 13016403 13017 13018> <NAME> (320) 13019caproic_acid 13020 13021> <SOL> (320) 13022-1.06 13023 13024> <SOL_classification> (320) 13025(B) medium 13026 13027> <smiles> (320) 13028O=C(O)CCCCC 13029 13030$$$$ 13031adipic_acid 13032 RDKit 2D 13033 13034 10 9 0 0 0 0 0 0 0 0999 V2000 13035 0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13036 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13037 1.3000 1.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13038 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13039 3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13040 5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13041 6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13042 7.7999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13043 8.8394 0.5997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13044 7.7999 -1.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13045 1 2 2 0 13046 2 3 1 0 13047 2 4 1 0 13048 4 5 1 0 13049 5 6 1 0 13050 6 7 1 0 13051 7 8 1 0 13052 8 9 2 0 13053 8 10 1 0 13054M END 13055> <ID> (321) 13056404 13057 13058> <NAME> (321) 13059adipic_acid 13060 13061> <SOL> (321) 13062-0.82 13063 13064> <SOL_classification> (321) 13065(C) high 13066 13067> <smiles> (321) 13068O=C(O)CCCCC(=O)O 13069 13070$$$$ 13071caprylic_acid 13072 RDKit 2D 13073 13074 10 9 0 0 0 0 0 0 0 0999 V2000 13075 0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13076 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13077 1.3000 1.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13078 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13079 3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13080 5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13081 6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13082 7.7999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13083 9.0999 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13084 10.1394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13085 1 2 2 0 13086 2 3 1 0 13087 2 4 1 0 13088 4 5 1 0 13089 5 6 1 0 13090 6 7 1 0 13091 7 8 1 0 13092 8 9 1 0 13093 9 10 1 0 13094M END 13095> <ID> (322) 13096405 13097 13098> <NAME> (322) 13099caprylic_acid 13100 13101> <SOL> (322) 13102-2.3 13103 13104> <SOL_classification> (322) 13105(B) medium 13106 13107> <smiles> (322) 13108O=C(O)CCCCCCC 13109 13110$$$$ 13111vulvic_acid 13112 RDKit 2D 13113 13114 14 13 0 0 0 0 0 0 0 0999 V2000 13115 0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13116 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13117 1.3000 1.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13118 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13119 3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13120 5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13121 6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13122 7.7999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13123 9.0999 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13124 10.3999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13125 11.6999 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13126 12.9999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13127 14.2999 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13128 15.3393 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13129 1 2 2 0 13130 2 3 1 0 13131 2 4 1 0 13132 4 5 1 0 13133 5 6 1 0 13134 6 7 1 0 13135 7 8 1 0 13136 8 9 1 0 13137 9 10 1 0 13138 10 11 1 0 13139 11 12 1 0 13140 12 13 1 0 13141 13 14 1 0 13142M END 13143> <ID> (323) 13144407 13145 13146> <NAME> (323) 13147vulvic_acid 13148 13149> <SOL> (323) 13150-4.62 13151 13152> <SOL_classification> (323) 13153(A) low 13154 13155> <smiles> (323) 13156O=C(O)CCCCCCCCCCC 13157 13158$$$$ 13159methacrylic_acid 13160 RDKit 2D 13161 13162 6 5 0 0 0 0 0 0 0 0999 V2000 13163 0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13164 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13165 1.3000 1.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13166 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13167 3.6394 0.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13168 2.6000 -1.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13169 1 2 2 0 13170 2 3 1 0 13171 2 4 1 0 13172 4 5 2 0 13173 4 6 1 0 13174M END 13175> <ID> (324) 13176408 13177 13178> <NAME> (324) 13179methacrylic_acid 13180 13181> <SOL> (324) 131820.01 13183 13184> <SOL_classification> (324) 13185(C) high 13186 13187> <smiles> (324) 13188O=C(O)C(=C)C 13189 13190$$$$ 13191sorbic_acid 13192 RDKit 2D 13193 13194 8 7 0 0 0 0 0 0 0 0999 V2000 13195 0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13196 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13197 1.3000 1.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13198 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13199 3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13200 5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13201 6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13202 7.5394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13203 1 2 2 0 13204 2 3 1 0 13205 2 4 1 0 13206 4 5 2 3 13207 5 6 1 0 13208 6 7 2 3 13209 7 8 1 0 13210M END 13211> <ID> (325) 13212409 13213 13214> <NAME> (325) 13215sorbic_acid 13216 13217> <SOL> (325) 13218-1.77 13219 13220> <SOL_classification> (325) 13221(B) medium 13222 13223> <smiles> (325) 13224O=C(O)C=CC=CC 13225 13226$$$$ 13227benzoic_acid 13228 RDKit 2D 13229 13230 9 9 0 0 0 0 0 0 0 0999 V2000 13231 2.5956 -2.7031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13232 2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13233 3.6375 -0.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13234 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13235 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13236 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13237 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13238 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13239 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13240 1 2 2 0 13241 2 3 1 0 13242 2 4 1 0 13243 4 5 2 0 13244 5 6 1 0 13245 6 7 2 0 13246 7 8 1 0 13247 4 9 1 0 13248 9 8 2 0 13249M END 13250> <ID> (326) 13251410 13252 13253> <NAME> (326) 13254benzoic_acid 13255 13256> <SOL> (326) 13257-1.55 13258 13259> <SOL_classification> (326) 13260(B) medium 13261 13262> <smiles> (326) 13263O=C(O)c(cccc1)c1 13264 13265$$$$ 13266p-toluic_acid 13267 RDKit 2D 13268 13269 10 10 0 0 0 0 0 0 0 0999 V2000 13270 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13271 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13272 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13273 0.0000 2.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13274 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13275 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13276 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13277 0.0031 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13278 1.0432 -3.5993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13279 -1.0351 -3.6026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13280 1 2 2 0 13281 2 3 1 0 13282 3 4 1 0 13283 3 5 2 0 13284 5 6 1 0 13285 6 7 2 0 13286 7 1 1 0 13287 7 8 1 0 13288 8 9 2 0 13289 8 10 1 0 13290M END 13291> <ID> (327) 13292412 13293 13294> <NAME> (327) 13295p-toluic_acid 13296 13297> <SOL> (327) 13298-2.6 13299 13300> <SOL_classification> (327) 13301(B) medium 13302 13303> <smiles> (327) 13304c1cc(C)ccc1C(=O)O 13305 13306$$$$ 13307o-toluic_acid 13308 RDKit 2D 13309 13310 10 10 0 0 0 0 0 0 0 0999 V2000 13311 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13312 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13313 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13314 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13315 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13316 -2.3383 -1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13317 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13318 0.0031 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13319 1.0432 -3.5993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13320 -1.0351 -3.6026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13321 1 2 2 0 13322 2 3 1 0 13323 3 4 2 0 13324 4 5 1 0 13325 5 6 1 0 13326 5 7 2 0 13327 7 1 1 0 13328 7 8 1 0 13329 8 9 2 0 13330 8 10 1 0 13331M END 13332> <ID> (328) 13333413 13334 13335> <NAME> (328) 13336o-toluic_acid 13337 13338> <SOL> (328) 13339-2.06 13340 13341> <SOL_classification> (328) 13342(B) medium 13343 13344> <smiles> (328) 13345c1cccc(C)c1C(=O)O 13346 13347$$$$ 13348phenylacetic_acid 13349 RDKit 2D 13350 13351 10 10 0 0 0 0 0 0 0 0999 V2000 13352 3.6331 -3.6060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13353 2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13354 1.5548 -3.6021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13355 2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13356 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13357 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13358 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13359 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13360 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13361 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13362 1 2 2 0 13363 2 3 1 0 13364 2 4 1 0 13365 4 5 1 0 13366 5 6 2 0 13367 6 7 1 0 13368 7 8 2 0 13369 8 9 1 0 13370 5 10 1 0 13371 10 9 2 0 13372M END 13373> <ID> (329) 13374414 13375 13376> <NAME> (329) 13377phenylacetic_acid 13378 13379> <SOL> (329) 13380-0.89 13381 13382> <SOL_classification> (329) 13383(C) high 13384 13385> <smiles> (329) 13386O=C(O)Cc(cccc1)c1 13387 13388$$$$ 13389o-phthalic_acid 13390 RDKit 2D 13391 13392 12 12 0 0 0 0 0 0 0 0999 V2000 13393 2.5956 -2.7031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13394 2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13395 3.6375 -0.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13396 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13397 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13398 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13399 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13400 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13401 2.5972 1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13402 2.5955 2.7031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13403 3.6375 0.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13404 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13405 1 2 2 0 13406 2 3 1 0 13407 2 4 1 0 13408 4 5 2 0 13409 5 6 1 0 13410 6 7 2 0 13411 7 8 1 0 13412 5 9 1 0 13413 9 10 2 0 13414 9 11 1 0 13415 4 12 1 0 13416 12 8 2 0 13417M END 13418> <ID> (330) 13419415 13420 13421> <NAME> (330) 13422o-phthalic_acid 13423 13424> <SOL> (330) 13425-2.11 13426 13427> <SOL_classification> (330) 13428(B) medium 13429 13430> <smiles> (330) 13431O=C(O)c(c(ccc1)C(=O)O)c1 13432 13433$$$$ 13434palmitic_acid 13435 RDKit 2D 13436 13437 18 17 0 0 0 0 0 0 0 0999 V2000 13438 0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13439 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13440 1.3000 1.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13441 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13442 3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13443 5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13444 6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13445 7.7999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13446 9.0999 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13447 10.3999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13448 11.6999 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13449 12.9999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13450 14.2999 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13451 15.5999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13452 16.8999 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13453 18.1999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13454 19.4998 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13455 20.5393 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13456 1 2 2 0 13457 2 3 1 0 13458 2 4 1 0 13459 4 5 1 0 13460 5 6 1 0 13461 6 7 1 0 13462 7 8 1 0 13463 8 9 1 0 13464 9 10 1 0 13465 10 11 1 0 13466 11 12 1 0 13467 12 13 1 0 13468 13 14 1 0 13469 14 15 1 0 13470 15 16 1 0 13471 16 17 1 0 13472 17 18 1 0 13473M END 13474> <ID> (331) 13475417 13476 13477> <NAME> (331) 13478palmitic_acid 13479 13480> <SOL> (331) 13481-6.81 13482 13483> <SOL_classification> (331) 13484(A) low 13485 13486> <smiles> (331) 13487O=C(O)CCCCCCCCCCCCCCC 13488 13489$$$$ 13490benzilic_acid 13491 RDKit 2D 13492 13493 17 18 0 0 0 0 0 0 0 0999 V2000 13494 1.5593 -3.6015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13495 2.5983 -3.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13496 3.6376 -3.6012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13497 2.5988 -1.5004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13498 1.5595 -2.1002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13499 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13500 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13501 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13502 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13503 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13504 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13505 3.8990 -0.7508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13506 5.1976 -1.5016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13507 6.4971 -0.7525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13508 6.4980 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13509 5.1995 1.4984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13510 3.9000 0.7492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13511 1 2 2 0 13512 2 3 1 0 13513 2 4 1 0 13514 4 5 1 0 13515 4 6 1 0 13516 6 7 2 0 13517 7 8 1 0 13518 8 9 2 0 13519 9 10 1 0 13520 6 11 1 0 13521 11 10 2 0 13522 4 12 1 0 13523 12 13 2 0 13524 13 14 1 0 13525 14 15 2 0 13526 15 16 1 0 13527 12 17 1 0 13528 17 16 2 0 13529M END 13530> <ID> (332) 13531418 13532 13533> <NAME> (332) 13534benzilic_acid 13535 13536> <SOL> (332) 13537-2.21 13538 13539> <SOL_classification> (332) 13540(B) medium 13541 13542> <smiles> (332) 13543O=C(O)C(O)(c(cccc1)c1)c(cccc2)c2 13544 13545$$$$ 13546gibberellic_acid 13547 RDKit 2D 13548 13549 25 29 0 0 0 0 0 0 0 0999 V2000 13550 -1.3922 0.4899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13551 -2.5200 0.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13552 -0.7400 2.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13553 -0.7400 1.1100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13554 -1.1200 -0.1300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13555 -0.1100 -0.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13556 0.9600 -0.1400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13557 2.2500 -0.4200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13558 3.1500 0.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13559 4.3147 0.2511 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13560 3.6100 -0.9600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13561 4.7714 -1.2620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13562 2.7500 1.8300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13563 1.4500 2.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13564 1.5300 -1.6400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13565 -0.1529 -2.3865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13566 -1.2087 -2.9569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13567 0.8687 -3.0160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13568 0.5600 1.1100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13569 -1.6300 2.0900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13570 -2.9200 1.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13571 -3.3200 0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13572 -4.4935 0.3092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13573 -2.4400 -0.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13574 -2.8195 -1.5384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13575 1 2 2 0 13576 2 3 1 0 13577 3 4 1 0 13578 4 5 1 0 13579 5 6 1 0 13580 6 7 1 0 13581 7 8 1 0 13582 8 9 1 0 13583 9 10 1 0 13584 9 11 1 0 13585 11 12 2 0 13586 9 13 1 0 13587 13 14 1 0 13588 7 15 1 0 13589 15 11 1 0 13590 6 16 1 0 13591 16 17 2 0 13592 16 18 1 0 13593 4 19 1 0 13594 19 7 1 0 13595 19 14 1 0 13596 4 20 1 0 13597 20 21 2 3 13598 21 22 1 0 13599 22 23 1 0 13600 2 24 1 0 13601 24 5 1 0 13602 24 22 1 0 13603 24 25 1 0 13604M END 13605> <ID> (333) 13606419 13607 13608> <NAME> (333) 13609gibberellic_acid 13610 13611> <SOL> (333) 13612-1.84 13613 13614> <SOL_classification> (333) 13615(B) medium 13616 13617> <smiles> (333) 13618O=C(OC(C1C(C2(CC(O)(C3=C)CC4)C3)C(=O)O)(C24)C=CC5O)C15C 13619 13620$$$$ 13621isobutyric_acid 13622 RDKit 2D 13623 13624 6 5 0 0 0 0 0 0 0 0999 V2000 13625 0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13626 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13627 1.3000 1.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13628 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13629 3.6394 0.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13630 2.6000 -1.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13631 1 2 2 0 13632 2 3 1 0 13633 2 4 1 0 13634 4 5 1 0 13635 4 6 1 0 13636M END 13637> <ID> (334) 13638420 13639 13640> <NAME> (334) 13641isobutyric_acid 13642 13643> <SOL> (334) 136440.28 13645 13646> <SOL_classification> (334) 13647(C) high 13648 13649> <smiles> (334) 13650O=C(O)C(C)C 13651 13652$$$$ 13653indole-3-acetic_acid 13654 RDKit 2D 13655 13656 13 14 0 0 0 0 0 0 0 0999 V2000 13657 4.0330 -4.0684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13658 3.6552 -2.9294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13659 4.4530 -2.0330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13660 2.1855 -2.6254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13661 1.7138 -1.2033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13662 0.2917 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13663 0.2917 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13664 1.7138 1.2033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13665 -1.0028 1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13666 -2.3155 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13667 -2.3155 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13668 -1.0028 -1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13669 2.5889 0.0182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13670 1 2 2 0 13671 2 3 1 0 13672 2 4 1 0 13673 4 5 1 0 13674 5 6 1 0 13675 6 7 2 0 13676 7 8 1 0 13677 7 9 1 0 13678 9 10 2 0 13679 10 11 1 0 13680 6 12 1 0 13681 12 11 2 0 13682 5 13 2 3 13683 13 8 1 0 13684M END 13685> <ID> (335) 13686422 13687 13688> <NAME> (335) 13689indole-3-acetic_acid 13690 13691> <SOL> (335) 13692-2.07 13693 13694> <SOL_classification> (335) 13695(B) medium 13696 13697> <smiles> (335) 13698O=C(O)CC(c(c(N1(H))ccc2)c2)=C1 13699 13700$$$$ 137012-ethylbutyric_acid 13702 RDKit 2D 13703 13704 8 7 0 0 0 0 0 0 0 0999 V2000 13705 0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13706 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13707 1.3000 1.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13708 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13709 3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13710 4.9394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13711 2.6031 -1.5008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13712 3.6432 -2.0994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13713 1 2 2 0 13714 2 3 1 0 13715 2 4 1 0 13716 4 5 1 0 13717 5 6 1 0 13718 4 7 1 0 13719 7 8 1 0 13720M END 13721> <ID> (336) 13722423 13723 13724> <NAME> (336) 137252-ethylbutyric_acid 13726 13727> <SOL> (336) 13728-0.81 13729 13730> <SOL_classification> (336) 13731(C) high 13732 13733> <smiles> (336) 13734O=C(O)C(CC)CC 13735 13736$$$$ 13737valproic_acid 13738 RDKit 2D 13739 13740 10 9 0 0 0 0 0 0 0 0999 V2000 13741 0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13742 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13743 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13744 3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13745 5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13746 6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13747 7.5394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13748 3.9031 2.2508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13749 2.8649 2.8526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13750 4.9431 2.8494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13751 1 2 1 0 13752 2 3 1 0 13753 3 4 1 0 13754 4 5 1 0 13755 5 6 1 0 13756 6 7 1 0 13757 4 8 1 0 13758 8 9 1 0 13759 8 10 2 0 13760M END 13761> <ID> (337) 13762424 13763 13764> <NAME> (337) 13765valproic_acid 13766 13767> <SOL> (337) 13768-1.86 13769 13770> <SOL_classification> (337) 13771(B) medium 13772 13773> <smiles> (337) 13774CCCC(CCC)C(O)=O 13775 13776$$$$ 13777cyclohexanecarboxylic_acid 13778 RDKit 2D 13779 13780 9 9 0 0 0 0 0 0 0 0999 V2000 13781 2.5956 -2.7031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13782 2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13783 3.6375 -0.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13784 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13785 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13786 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13787 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13788 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13789 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13790 1 2 2 0 13791 2 3 1 0 13792 2 4 1 0 13793 4 5 1 0 13794 5 6 1 0 13795 6 7 1 0 13796 7 8 1 0 13797 4 9 1 0 13798 9 8 1 0 13799M END 13800> <ID> (338) 13801425 13802 13803> <NAME> (338) 13804cyclohexanecarboxylic_acid 13805 13806> <SOL> (338) 13807-1.45 13808 13809> <SOL_classification> (338) 13810(B) medium 13811 13812> <smiles> (338) 13813O=C(O)C(CCCC1)C1 13814 13815$$$$ 13816phenoxyacetic_acid 13817 RDKit 2D 13818 13819 11 11 0 0 0 0 0 0 0 0999 V2000 13820 3.8916 -4.9570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13821 3.8933 -3.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13822 4.9336 -3.1588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13823 2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13824 2.5973 -1.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13825 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13826 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13827 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13828 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13829 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13830 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13831 1 2 2 0 13832 2 3 1 0 13833 2 4 1 0 13834 4 5 1 0 13835 5 6 1 0 13836 6 7 2 0 13837 7 8 1 0 13838 8 9 2 0 13839 9 10 1 0 13840 6 11 1 0 13841 11 10 2 0 13842M END 13843> <ID> (339) 13844427 13845 13846> <NAME> (339) 13847phenoxyacetic_acid 13848 13849> <SOL> (339) 13850-1.1 13851 13852> <SOL_classification> (339) 13853(B) medium 13854 13855> <smiles> (339) 13856O=C(O)COc(cccc1)c1 13857 13858$$$$ 13859undedecanoic_acid 13860 RDKit 2D 13861 13862 13 12 0 0 0 0 0 0 0 0999 V2000 13863 0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13864 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13865 1.3000 1.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13866 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13867 3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13868 5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13869 6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13870 7.7999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13871 9.0999 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13872 10.3999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13873 11.6999 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13874 12.9999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13875 14.0393 0.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13876 1 2 2 0 13877 2 3 1 0 13878 2 4 1 0 13879 4 5 1 0 13880 5 6 1 0 13881 6 7 1 0 13882 7 8 1 0 13883 8 9 1 0 13884 9 10 1 0 13885 10 11 1 0 13886 11 12 1 0 13887 12 13 1 0 13888M END 13889> <ID> (340) 13890428 13891 13892> <NAME> (340) 13893undedecanoic_acid 13894 13895> <SOL> (340) 13896-3.55 13897 13898> <SOL_classification> (340) 13899(A) low 13900 13901> <smiles> (340) 13902O=C(O)CCCCCCCCCC 13903 13904$$$$ 13905undecylic_acid 13906 RDKit 2D 13907 13908 13 12 0 0 0 0 0 0 0 0999 V2000 13909 0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13910 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13911 1.3000 1.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13912 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13913 3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13914 5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13915 6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13916 7.7999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13917 9.0999 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13918 10.3999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13919 11.6999 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13920 12.9999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13921 14.0393 0.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13922 1 2 2 0 13923 2 3 1 0 13924 2 4 1 0 13925 4 5 1 0 13926 5 6 1 0 13927 6 7 1 0 13928 7 8 1 0 13929 8 9 1 0 13930 9 10 1 0 13931 10 11 1 0 13932 11 12 1 0 13933 12 13 2 0 13934M END 13935> <ID> (341) 13936429 13937 13938> <NAME> (341) 13939undecylic_acid 13940 13941> <SOL> (341) 13942-3.4 13943 13944> <SOL_classification> (341) 13945(A) low 13946 13947> <smiles> (341) 13948O=C(O)CCCCCCCCC=C 13949 13950$$$$ 13951hippuric_acid 13952 RDKit 2D 13953 13954 13 13 0 0 0 0 0 0 0 0999 V2000 13955 3.6375 -0.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13956 2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13957 2.5951 -3.0039 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13958 3.8933 -3.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13959 3.8912 -5.2578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13960 4.9292 -5.8600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13961 2.8509 -5.8560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13962 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13963 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13964 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13965 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13966 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13967 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13968 1 2 2 0 13969 2 3 1 0 13970 3 4 1 0 13971 4 5 1 0 13972 5 6 2 0 13973 5 7 1 0 13974 2 8 1 0 13975 8 9 2 0 13976 9 10 1 0 13977 10 11 2 0 13978 11 12 1 0 13979 8 13 1 0 13980 13 12 2 0 13981M END 13982> <ID> (342) 13983430 13984 13985> <NAME> (342) 13986hippuric_acid 13987 13988> <SOL> (342) 13989-1.68 13990 13991> <SOL_classification> (342) 13992(B) medium 13993 13994> <smiles> (342) 13995O=C(NCC(=O)O)c(cccc1)c1 13996 13997$$$$ 13998thiophene-3-carboxylic_acid 13999 RDKit 2D 14000 14001 8 8 0 0 0 0 0 0 0 0999 V2000 14002 2.8218 -2.1229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14003 1.6281 -2.2462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14004 1.1385 -3.3418 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14005 0.7500 -1.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14006 1.2135 0.3943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14007 0.0000 1.2760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14008 -1.2135 0.3943 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 14009 -0.7500 -1.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14010 1 2 1 0 14011 2 3 2 0 14012 2 4 1 0 14013 4 5 1 0 14014 5 6 2 0 14015 6 7 1 0 14016 7 8 1 0 14017 8 4 2 0 14018M END 14019> <ID> (343) 14020432 14021 14022> <NAME> (343) 14023thiophene-3-carboxylic_acid 14024 14025> <SOL> (343) 14026-1.47 14027 14028> <SOL_classification> (343) 14029(B) medium 14030 14031> <smiles> (343) 14032OC(=O)c1ccsc1 14033 14034$$$$ 140352-furoic_acid 14036 RDKit 2D 14037 14038 8 8 0 0 0 0 0 0 0 0999 V2000 14039 1.1385 -3.3418 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14040 1.6281 -2.2462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14041 2.8218 -2.1229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14042 0.7500 -1.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14043 1.2135 0.3943 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14044 0.0000 1.2760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14045 -1.2135 0.3943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14046 -0.7500 -1.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14047 1 2 2 0 14048 2 3 1 0 14049 2 4 1 0 14050 4 5 1 0 14051 5 6 1 0 14052 6 7 2 3 14053 4 8 2 3 14054 8 7 1 0 14055M END 14056> <ID> (344) 14057433 14058 14059> <NAME> (344) 140602-furoic_acid 14061 14062> <SOL> (344) 14063-0.48 14064 14065> <SOL_classification> (344) 14066(C) high 14067 14068> <smiles> (344) 14069O=C(O)C(OC=C1)=C1 14070 14071$$$$ 14072methyl_formate 14073 RDKit 2D 14074 14075 4 3 0 0 0 0 0 0 0 0999 V2000 14076 0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14077 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14078 2.6000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14079 3.6394 0.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14080 1 2 2 0 14081 2 3 1 0 14082 3 4 1 0 14083M END 14084> <ID> (345) 14085434 14086 14087> <NAME> (345) 14088methyl_formate 14089 14090> <SOL> (345) 140910.58 14092 14093> <SOL_classification> (345) 14094(C) high 14095 14096> <smiles> (345) 14097O=COC 14098 14099$$$$ 14100methyl_acetate 14101 RDKit 2D 14102 14103 5 4 0 0 0 0 0 0 0 0999 V2000 14104 0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14105 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14106 2.6000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14107 3.6394 0.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14108 1.3000 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14109 1 2 2 0 14110 2 3 1 0 14111 3 4 1 0 14112 2 5 1 0 14113M END 14114> <ID> (346) 14115435 14116 14117> <NAME> (346) 14118methyl_acetate 14119 14120> <SOL> (346) 141210.52 14122 14123> <SOL_classification> (346) 14124(C) high 14125 14126> <smiles> (346) 14127O=C(OC)C 14128 14129$$$$ 14130ethyl_acetate 14131 RDKit 2D 14132 14133 6 5 0 0 0 0 0 0 0 0999 V2000 14134 0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14135 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14136 2.6000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14137 3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14138 4.9394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14139 1.3000 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14140 1 2 2 0 14141 2 3 1 0 14142 3 4 1 0 14143 4 5 1 0 14144 2 6 1 0 14145M END 14146> <ID> (347) 14147437 14148 14149> <NAME> (347) 14150ethyl_acetate 14151 14152> <SOL> (347) 14153-0.04 14154 14155> <SOL_classification> (347) 14156(C) high 14157 14158> <smiles> (347) 14159O=C(OCC)C 14160 14161$$$$ 14162propyl_formate 14163 RDKit 2D 14164 14165 6 5 0 0 0 0 0 0 0 0999 V2000 14166 0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14167 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14168 2.6000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14169 3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14170 5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14171 6.2394 0.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14172 1 2 2 0 14173 2 3 1 0 14174 3 4 1 0 14175 4 5 1 0 14176 5 6 1 0 14177M END 14178> <ID> (348) 14179438 14180 14181> <NAME> (348) 14182propyl_formate 14183 14184> <SOL> (348) 14185-0.49 14186 14187> <SOL_classification> (348) 14188(C) high 14189 14190> <smiles> (348) 14191O=COCCC 14192 14193$$$$ 14194methyl_propionate 14195 RDKit 2D 14196 14197 6 5 0 0 0 0 0 0 0 0999 V2000 14198 2.6000 -1.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14199 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14200 1.3000 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14201 0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14202 3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14203 4.9394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14204 1 2 2 0 14205 2 3 1 0 14206 3 4 1 0 14207 2 5 1 0 14208 5 6 1 0 14209M END 14210> <ID> (349) 14211439 14212 14213> <NAME> (349) 14214methyl_propionate 14215 14216> <SOL> (349) 14217-0.14 14218 14219> <SOL_classification> (349) 14220(C) high 14221 14222> <smiles> (349) 14223O=C(OC)CC 14224 14225$$$$ 14226propyl_acetate 14227 RDKit 2D 14228 14229 7 6 0 0 0 0 0 0 0 0999 V2000 14230 0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14231 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14232 2.6000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14233 3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14234 5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14235 6.2394 0.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14236 1.3000 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14237 1 2 2 0 14238 2 3 1 0 14239 3 4 1 0 14240 4 5 1 0 14241 5 6 1 0 14242 2 7 1 0 14243M END 14244> <ID> (350) 14245440 14246 14247> <NAME> (350) 14248propyl_acetate 14249 14250> <SOL> (350) 14251-0.72 14252 14253> <SOL_classification> (350) 14254(C) high 14255 14256> <smiles> (350) 14257O=C(OCCC)C 14258 14259$$$$ 14260methyl_butyrate 14261 RDKit 2D 14262 14263 7 6 0 0 0 0 0 0 0 0999 V2000 14264 2.6000 -1.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14265 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14266 1.3000 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14267 0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14268 3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14269 5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14270 6.2394 0.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14271 1 2 2 0 14272 2 3 1 0 14273 3 4 1 0 14274 2 5 1 0 14275 5 6 1 0 14276 6 7 1 0 14277M END 14278> <ID> (351) 14279442 14280 14281> <NAME> (351) 14282methyl_butyrate 14283 14284> <SOL> (351) 14285-0.82 14286 14287> <SOL_classification> (351) 14288(C) high 14289 14290> <smiles> (351) 14291O=C(OC)CCC 14292 14293$$$$ 14294isobutyl_formate 14295 RDKit 2D 14296 14297 7 6 0 0 0 0 0 0 0 0999 V2000 14298 0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14299 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14300 2.6000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14301 3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14302 5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14303 6.2394 0.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14304 5.2000 -1.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14305 1 2 2 0 14306 2 3 1 0 14307 3 4 1 0 14308 4 5 1 0 14309 5 6 1 0 14310 5 7 1 0 14311M END 14312> <ID> (352) 14313443 14314 14315> <NAME> (352) 14316isobutyl_formate 14317 14318> <SOL> (352) 14319-1.01 14320 14321> <SOL_classification> (352) 14322(B) medium 14323 14324> <smiles> (352) 14325O=COCC(C)C 14326 14327$$$$ 14328isopropyl_acetate 14329 RDKit 2D 14330 14331 7 6 0 0 0 0 0 0 0 0999 V2000 14332 0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14333 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14334 2.6000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14335 3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14336 4.9394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14337 3.9000 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14338 1.3000 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14339 1 2 2 0 14340 2 3 1 0 14341 3 4 1 0 14342 4 5 1 0 14343 4 6 1 0 14344 2 7 1 0 14345M END 14346> <ID> (353) 14347444 14348 14349> <NAME> (353) 14350isopropyl_acetate 14351 14352> <SOL> (353) 14353-0.55 14354 14355> <SOL_classification> (353) 14356(C) high 14357 14358> <smiles> (353) 14359O=C(OC(C)C)C 14360 14361$$$$ 14362butyl_acetate 14363 RDKit 2D 14364 14365 8 7 0 0 0 0 0 0 0 0999 V2000 14366 0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14367 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14368 2.6000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14369 3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14370 5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14371 6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14372 7.5394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14373 1.3000 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14374 1 2 2 0 14375 2 3 1 0 14376 3 4 1 0 14377 4 5 1 0 14378 5 6 1 0 14379 6 7 1 0 14380 2 8 1 0 14381M END 14382> <ID> (354) 14383445 14384 14385> <NAME> (354) 14386butyl_acetate 14387 14388> <SOL> (354) 14389-1.24 14390 14391> <SOL_classification> (354) 14392(B) medium 14393 14394> <smiles> (354) 14395O=C(OCCCC)C 14396 14397$$$$ 14398methyl_valerate 14399 RDKit 2D 14400 14401 8 7 0 0 0 0 0 0 0 0999 V2000 14402 2.6000 -1.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14403 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14404 1.3000 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14405 0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14406 3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14407 5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14408 6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14409 7.5394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14410 1 2 2 0 14411 2 3 1 0 14412 3 4 1 0 14413 2 5 1 0 14414 5 6 1 0 14415 6 7 1 0 14416 7 8 1 0 14417M END 14418> <ID> (355) 14419447 14420 14421> <NAME> (355) 14422methyl_valerate 14423 14424> <SOL> (355) 14425-1.36 14426 14427> <SOL_classification> (355) 14428(B) medium 14429 14430> <smiles> (355) 14431O=C(OC)CCCC 14432 14433$$$$ 14434isobutyl_acrylate 14435 RDKit 2D 14436 14437 9 8 0 0 0 0 0 0 0 0999 V2000 14438 5.2000 -1.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14439 5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14440 3.9000 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14441 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14442 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14443 0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14444 1.3000 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14445 6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14446 7.5394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14447 1 2 2 0 14448 2 3 1 0 14449 3 4 1 0 14450 4 5 1 0 14451 5 6 1 0 14452 5 7 1 0 14453 2 8 1 0 14454 8 9 2 0 14455M END 14456> <ID> (356) 14457448 14458 14459> <NAME> (356) 14460isobutyl_acrylate 14461 14462> <SOL> (356) 14463-1.21 14464 14465> <SOL_classification> (356) 14466(B) medium 14467 14468> <smiles> (356) 14469O=C(OCC(C)C)C=C 14470 14471$$$$ 14472diethyl_malonate 14473 RDKit 2D 14474 14475 11 10 0 0 0 0 0 0 0 0999 V2000 14476 3.9000 1.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14477 3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14478 2.6000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14479 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14480 0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14481 5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14482 6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14483 6.5000 1.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14484 7.7999 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14485 9.0999 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14486 10.1394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14487 1 2 2 0 14488 2 3 1 0 14489 3 4 1 0 14490 4 5 1 0 14491 2 6 1 0 14492 6 7 1 0 14493 7 8 2 0 14494 7 9 1 0 14495 9 10 1 0 14496 10 11 1 0 14497M END 14498> <ID> (357) 14499449 14500 14501> <NAME> (357) 14502diethyl_malonate 14503 14504> <SOL> (357) 14505-0.82 14506 14507> <SOL_classification> (357) 14508(C) high 14509 14510> <smiles> (357) 14511O=C(OCC)CC(=O)OCC 14512 14513$$$$ 14514amyl_acetate 14515 RDKit 2D 14516 14517 9 8 0 0 0 0 0 0 0 0999 V2000 14518 0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14519 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14520 2.6000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14521 3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14522 5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14523 6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14524 7.7999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14525 8.8394 0.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14526 1.3000 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14527 1 2 2 0 14528 2 3 1 0 14529 3 4 1 0 14530 4 5 1 0 14531 5 6 1 0 14532 6 7 1 0 14533 7 8 1 0 14534 2 9 1 0 14535M END 14536> <ID> (358) 14537450 14538 14539> <NAME> (358) 14540amyl_acetate 14541 14542> <SOL> (358) 14543-1.89 14544 14545> <SOL_classification> (358) 14546(B) medium 14547 14548> <smiles> (358) 14549O=C(OCCCCC)C 14550 14551$$$$ 14552methyl_capronate 14553 RDKit 2D 14554 14555 9 8 0 0 0 0 0 0 0 0999 V2000 14556 2.6000 -1.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14557 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14558 1.3000 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14559 0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14560 3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14561 5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14562 6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14563 7.7999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14564 8.8394 0.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14565 1 2 2 0 14566 2 3 1 0 14567 3 4 1 0 14568 2 5 1 0 14569 5 6 1 0 14570 6 7 1 0 14571 7 8 1 0 14572 8 9 1 0 14573M END 14574> <ID> (359) 14575452 14576 14577> <NAME> (359) 14578methyl_capronate 14579 14580> <SOL> (359) 14581-2 14582 14583> <SOL_classification> (359) 14584(B) medium 14585 14586> <smiles> (359) 14587O=C(OC)CCCCC 14588 14589$$$$ 14590ethyl_valerate 14591 RDKit 2D 14592 14593 9 8 0 0 0 0 0 0 0 0999 V2000 14594 3.9000 1.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14595 3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14596 2.6000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14597 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14598 0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14599 5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14600 6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14601 7.7999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14602 8.8394 0.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14603 1 2 2 0 14604 2 3 1 0 14605 3 4 1 0 14606 4 5 1 0 14607 2 6 1 0 14608 6 7 1 0 14609 7 8 1 0 14610 8 9 1 0 14611M END 14612> <ID> (360) 14613453 14614 14615> <NAME> (360) 14616ethyl_valerate 14617 14618> <SOL> (360) 14619-1.75 14620 14621> <SOL_classification> (360) 14622(B) medium 14623 14624> <smiles> (360) 14625O=C(OCC)CCCC 14626 14627$$$$ 14628isoamyl_acetate 14629 RDKit 2D 14630 14631 9 8 0 0 0 0 0 0 0 0999 V2000 14632 0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14633 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14634 2.6000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14635 3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14636 5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14637 6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14638 7.5394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14639 6.5000 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14640 1.3000 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14641 1 2 2 0 14642 2 3 1 0 14643 3 4 1 0 14644 4 5 1 0 14645 5 6 1 0 14646 6 7 1 0 14647 6 8 1 0 14648 2 9 1 0 14649M END 14650> <ID> (361) 14651454 14652 14653> <NAME> (361) 14654isoamyl_acetate 14655 14656> <SOL> (361) 14657-1.92 14658 14659> <SOL_classification> (361) 14660(B) medium 14661 14662> <smiles> (361) 14663O=C(OCCC(C)C)C 14664 14665$$$$ 14666hexyl_acetate 14667 RDKit 2D 14668 14669 10 9 0 0 0 0 0 0 0 0999 V2000 14670 0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14671 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14672 2.6000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14673 3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14674 5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14675 6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14676 7.7999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14677 9.0999 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14678 10.1394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14679 1.3000 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14680 1 2 2 0 14681 2 3 1 0 14682 3 4 1 0 14683 4 5 1 0 14684 5 6 1 0 14685 6 7 1 0 14686 7 8 1 0 14687 8 9 1 0 14688 2 10 1 0 14689M END 14690> <ID> (362) 14691455 14692 14693> <NAME> (362) 14694hexyl_acetate 14695 14696> <SOL> (362) 14697-2.46 14698 14699> <SOL_classification> (362) 14700(B) medium 14701 14702> <smiles> (362) 14703O=C(OCCCCCC)C 14704 14705$$$$ 14706methyl_caprylate 14707 RDKit 2D 14708 14709 11 10 0 0 0 0 0 0 0 0999 V2000 14710 2.6000 -1.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14711 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14712 1.3000 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14713 0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14714 3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14715 5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14716 6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14717 7.7999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14718 9.0999 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14719 10.3999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14720 11.4393 0.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14721 1 2 2 0 14722 2 3 1 0 14723 3 4 1 0 14724 2 5 1 0 14725 5 6 1 0 14726 6 7 1 0 14727 7 8 1 0 14728 8 9 1 0 14729 9 10 1 0 14730 10 11 1 0 14731M END 14732> <ID> (363) 14733457 14734 14735> <NAME> (363) 14736methyl_caprylate 14737 14738> <SOL> (363) 14739-3.39 14740 14741> <SOL_classification> (363) 14742(A) low 14743 14744> <smiles> (363) 14745O=C(OC)CCCCCCC 14746 14747$$$$ 14748ethyl_heptylate 14749 RDKit 2D 14750 14751 11 10 0 0 0 0 0 0 0 0999 V2000 14752 3.9000 1.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14753 3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14754 2.6000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14755 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14756 0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14757 5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14758 6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14759 7.7999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14760 9.0999 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14761 10.3999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14762 11.4393 0.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14763 1 2 2 0 14764 2 3 1 0 14765 3 4 1 0 14766 4 5 1 0 14767 2 6 1 0 14768 6 7 1 0 14769 7 8 1 0 14770 8 9 1 0 14771 9 10 1 0 14772 10 11 1 0 14773M END 14774> <ID> (364) 14775458 14776 14777> <NAME> (364) 14778ethyl_heptylate 14779 14780> <SOL> (364) 14781-2.71 14782 14783> <SOL_classification> (364) 14784(B) medium 14785 14786> <smiles> (364) 14787O=C(OCC)CCCCCC 14788 14789$$$$ 14790glyceryl_triacetate 14791 RDKit 2D 14792 14793 15 14 0 0 0 0 0 0 0 0999 V2000 14794 0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14795 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14796 2.6000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14797 3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14798 5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14799 5.2030 -1.5008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14800 6.5039 -2.2494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14801 6.5063 -3.4494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14802 7.5421 -1.6476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14803 6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14804 7.7999 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14805 9.0999 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14806 10.1394 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14807 9.0999 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14808 1.3000 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14809 1 2 2 0 14810 2 3 1 0 14811 3 4 1 0 14812 4 5 1 0 14813 5 6 1 0 14814 6 7 1 0 14815 7 8 2 0 14816 7 9 1 0 14817 5 10 1 0 14818 10 11 1 0 14819 11 12 1 0 14820 12 13 2 0 14821 12 14 1 0 14822 2 15 1 0 14823M END 14824> <ID> (365) 14825459 14826 14827> <NAME> (365) 14828glyceryl_triacetate 14829 14830> <SOL> (365) 14831-0.6 14832 14833> <SOL_classification> (365) 14834(C) high 14835 14836> <smiles> (365) 14837O=C(OCC(OC(=O)C)COC(=O)C)C 14838 14839$$$$ 14840ethyl_caprylate 14841 RDKit 2D 14842 14843 12 11 0 0 0 0 0 0 0 0999 V2000 14844 3.9000 1.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14845 3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14846 2.6000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14847 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14848 0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14849 5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14850 6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14851 7.7999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14852 9.0999 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14853 10.3999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14854 11.6999 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14855 12.7393 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14856 1 2 2 0 14857 2 3 1 0 14858 3 4 1 0 14859 4 5 1 0 14860 2 6 1 0 14861 6 7 1 0 14862 7 8 1 0 14863 8 9 1 0 14864 9 10 1 0 14865 10 11 1 0 14866 11 12 1 0 14867M END 14868> <ID> (366) 14869460 14870 14871> <NAME> (366) 14872ethyl_caprylate 14873 14874> <SOL> (366) 14875-3.39 14876 14877> <SOL_classification> (366) 14878(A) low 14879 14880> <smiles> (366) 14881O=C(OCC)CCCCCCC 14882 14883$$$$ 14884ethyl_caprinate 14885 RDKit 2D 14886 14887 14 13 0 0 0 0 0 0 0 0999 V2000 14888 3.9000 1.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14889 3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14890 2.6000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14891 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14892 0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14893 5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14894 6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14895 7.7999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14896 9.0999 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14897 10.3999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14898 11.6999 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14899 12.9999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14900 14.2999 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14901 15.3393 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14902 1 2 2 0 14903 2 3 1 0 14904 3 4 1 0 14905 4 5 1 0 14906 2 6 1 0 14907 6 7 1 0 14908 7 8 1 0 14909 8 9 1 0 14910 9 10 1 0 14911 10 11 1 0 14912 11 12 1 0 14913 12 13 1 0 14914 13 14 1 0 14915M END 14916> <ID> (367) 14917462 14918 14919> <NAME> (367) 14920ethyl_caprinate 14921 14922> <SOL> (367) 14923-4.1 14924 14925> <SOL_classification> (367) 14926(A) low 14927 14928> <smiles> (367) 14929O=C(OCC)CCCCCCCCC 14930 14931$$$$ 14932methyl_acrylate 14933 RDKit 2D 14934 14935 6 5 0 0 0 0 0 0 0 0999 V2000 14936 2.6000 -1.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14937 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14938 1.3000 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14939 0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14940 3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14941 4.9394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14942 1 2 2 0 14943 2 3 1 0 14944 3 4 1 0 14945 2 5 1 0 14946 5 6 2 0 14947M END 14948> <ID> (368) 14949463 14950 14951> <NAME> (368) 14952methyl_acrylate 14953 14954> <SOL> (368) 14955-0.22 14956 14957> <SOL_classification> (368) 14958(C) high 14959 14960> <smiles> (368) 14961O=C(OC)C=C 14962 14963$$$$ 14964ethyl_acrylate 14965 RDKit 2D 14966 14967 7 6 0 0 0 0 0 0 0 0999 V2000 14968 3.9000 1.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14969 3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14970 2.6000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14971 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14972 0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14973 5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14974 6.2394 0.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14975 1 2 2 0 14976 2 3 1 0 14977 3 4 1 0 14978 4 5 1 0 14979 2 6 1 0 14980 6 7 2 0 14981M END 14982> <ID> (369) 14983464 14984 14985> <NAME> (369) 14986ethyl_acrylate 14987 14988> <SOL> (369) 14989-0.74 14990 14991> <SOL_classification> (369) 14992(C) high 14993 14994> <smiles> (369) 14995O=C(OCC)C=C 14996 14997$$$$ 14998methyl_methacrylate 14999 RDKit 2D 15000 15001 7 6 0 0 0 0 0 0 0 0999 V2000 15002 2.6000 -1.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15003 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15004 1.3000 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15005 0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15006 3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15007 4.9394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15008 3.9000 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15009 1 2 2 0 15010 2 3 1 0 15011 3 4 1 0 15012 2 5 1 0 15013 5 6 2 0 15014 5 7 1 0 15015M END 15016> <ID> (370) 15017465 15018 15019> <NAME> (370) 15020methyl_methacrylate 15021 15022> <SOL> (370) 15023-0.8 15024 15025> <SOL_classification> (370) 15026(C) high 15027 15028> <smiles> (370) 15029O=C(OC)C(=C)C 15030 15031$$$$ 15032ethyl_benzoate 15033 RDKit 2D 15034 15035 11 11 0 0 0 0 0 0 0 0999 V2000 15036 3.6375 -0.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15037 2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15038 2.5951 -3.0039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15039 3.8933 -3.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15040 3.8916 -4.9570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15041 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15042 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15043 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15044 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15045 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15046 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15047 1 2 2 0 15048 2 3 1 0 15049 3 4 1 0 15050 4 5 1 0 15051 2 6 1 0 15052 6 7 2 0 15053 7 8 1 0 15054 8 9 2 0 15055 9 10 1 0 15056 6 11 1 0 15057 11 10 2 0 15058M END 15059> <ID> (371) 15060467 15061 15062> <NAME> (371) 15063ethyl_benzoate 15064 15065> <SOL> (371) 15066-2.32 15067 15068> <SOL_classification> (371) 15069(B) medium 15070 15071> <smiles> (371) 15072O=C(OCC)c(cccc1)c1 15073 15074$$$$ 15075dimethyl_phthalate 15076 RDKit 2D 15077 15078 14 14 0 0 0 0 0 0 0 0999 V2000 15079 3.6375 -0.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15080 2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15081 2.5951 -3.0039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15082 3.6331 -3.6060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15083 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15084 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15085 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15086 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15087 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15088 2.5972 1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15089 3.6375 0.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15090 2.5951 3.0039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15091 3.6331 3.6061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15092 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15093 1 2 2 0 15094 2 3 1 0 15095 3 4 1 0 15096 2 5 1 0 15097 5 6 2 0 15098 6 7 1 0 15099 7 8 2 0 15100 8 9 1 0 15101 6 10 1 0 15102 10 11 2 0 15103 10 12 1 0 15104 12 13 1 0 15105 5 14 1 0 15106 14 9 2 0 15107M END 15108> <ID> (372) 15109468 15110 15111> <NAME> (372) 15112dimethyl_phthalate 15113 15114> <SOL> (372) 15115-1.66 15116 15117> <SOL_classification> (372) 15118(B) medium 15119 15120> <smiles> (372) 15121O=C(OC)c(c(ccc1)C(=O)OC)c1 15122 15123$$$$ 15124propyl_benzoate 15125 RDKit 2D 15126 15127 12 12 0 0 0 0 0 0 0 0999 V2000 15128 3.6375 -0.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15129 2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15130 2.5951 -3.0039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15131 3.8933 -3.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15132 3.8912 -5.2578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15133 4.9292 -5.8600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15134 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15135 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15136 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15137 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15138 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15139 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15140 1 2 2 0 15141 2 3 1 0 15142 3 4 1 0 15143 4 5 1 0 15144 5 6 1 0 15145 2 7 1 0 15146 7 8 2 0 15147 8 9 1 0 15148 9 10 2 0 15149 10 11 1 0 15150 7 12 1 0 15151 12 11 2 0 15152M END 15153> <ID> (373) 15154469 15155 15156> <NAME> (373) 15157propyl_benzoate 15158 15159> <SOL> (373) 15160-2.67 15161 15162> <SOL_classification> (373) 15163(B) medium 15164 15165> <smiles> (373) 15166O=C(OCCC)c(cccc1)c1 15167 15168$$$$ 15169diethyl_phthalate 15170 RDKit 2D 15171 15172 16 16 0 0 0 0 0 0 0 0999 V2000 15173 3.6375 -0.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15174 2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15175 2.5951 -3.0039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15176 3.8933 -3.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15177 3.8916 -4.9570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15178 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15179 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15180 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15181 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15182 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15183 2.5972 1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15184 3.6375 0.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15185 2.5951 3.0039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15186 3.8933 3.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15187 3.8916 4.9570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15188 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15189 1 2 2 0 15190 2 3 1 0 15191 3 4 1 0 15192 4 5 1 0 15193 2 6 1 0 15194 6 7 2 0 15195 7 8 1 0 15196 8 9 2 0 15197 9 10 1 0 15198 7 11 1 0 15199 11 12 2 0 15200 11 13 1 0 15201 13 14 1 0 15202 14 15 1 0 15203 6 16 1 0 15204 16 10 2 0 15205M END 15206> <ID> (374) 15207470 15208 15209> <NAME> (374) 15210diethyl_phthalate 15211 15212> <SOL> (374) 15213-2.35 15214 15215> <SOL_classification> (374) 15216(B) medium 15217 15218> <smiles> (374) 15219O=C(OCC)c(c(ccc1)C(=O)OCC)c1 15220 15221$$$$ 15222diisobutyl_phthalate 15223 RDKit 2D 15224 15225 20 20 0 0 0 0 0 0 0 0999 V2000 15226 3.6375 -0.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15227 2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15228 2.5951 -3.0039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15229 3.8933 -3.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15230 3.8912 -5.2578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15231 4.9292 -5.8600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15232 2.8509 -5.8560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15233 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15234 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15235 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15236 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15237 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15238 2.5972 1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15239 3.6375 0.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15240 2.5951 3.0039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15241 3.8933 3.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15242 3.8912 5.2578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15243 4.9291 5.8600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15244 2.8509 5.8560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15245 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15246 1 2 2 0 15247 2 3 1 0 15248 3 4 1 0 15249 4 5 1 0 15250 5 6 1 0 15251 5 7 1 0 15252 2 8 1 0 15253 8 9 2 0 15254 9 10 1 0 15255 10 11 2 0 15256 11 12 1 0 15257 9 13 1 0 15258 13 14 2 0 15259 13 15 1 0 15260 15 16 1 0 15261 16 17 1 0 15262 17 18 1 0 15263 17 19 1 0 15264 8 20 1 0 15265 20 12 2 0 15266M END 15267> <ID> (375) 15268472 15269 15270> <NAME> (375) 15271diisobutyl_phthalate 15272 15273> <SOL> (375) 15274-4.66 15275 15276> <SOL_classification> (375) 15277(A) low 15278 15279> <smiles> (375) 15280O=C(OCC(C)C)c(c(ccc1)C(=O)OCC(C)C)c1 15281 15282$$$$ 15283di-(2-ethylhexyl)-phthalate 15284 RDKit 2D 15285 15286 28 28 0 0 0 0 0 0 0 0999 V2000 15287 3.6375 -0.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15288 2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15289 2.5951 -3.0039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15290 3.8933 -3.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15291 3.8912 -5.2578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15292 5.1894 -6.0109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15293 5.1873 -7.5117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15294 6.4855 -8.2648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15295 6.4838 -9.4648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15296 2.5917 -6.0086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15297 2.5913 -7.2086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15298 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15299 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15300 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15301 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15302 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15303 2.5972 1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15304 3.6375 0.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15305 2.5951 3.0039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15306 3.8933 3.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15307 3.8912 5.2578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15308 5.1894 6.0109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15309 5.1872 7.5118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15310 6.4854 8.2649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15311 6.4837 9.4649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15312 2.5916 6.0087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15313 2.5912 7.2087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15314 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15315 1 2 2 0 15316 2 3 1 0 15317 3 4 1 0 15318 4 5 1 0 15319 5 6 1 0 15320 6 7 1 0 15321 7 8 1 0 15322 8 9 1 0 15323 5 10 1 0 15324 10 11 1 0 15325 2 12 1 0 15326 12 13 2 0 15327 13 14 1 0 15328 14 15 2 0 15329 15 16 1 0 15330 13 17 1 0 15331 17 18 2 0 15332 17 19 1 0 15333 19 20 1 0 15334 20 21 1 0 15335 21 22 1 0 15336 22 23 1 0 15337 23 24 1 0 15338 24 25 1 0 15339 21 26 1 0 15340 26 27 1 0 15341 12 28 1 0 15342 28 16 2 0 15343M END 15344> <ID> (376) 15345473 15346 15347> <NAME> (376) 15348di-(2-ethylhexyl)-phthalate 15349 15350> <SOL> (376) 15351-6.96 15352 15353> <SOL_classification> (376) 15354(A) low 15355 15356> <smiles> (376) 15357O=C(OCC(CCCC)CC)c(c(ccc1)C(=O)OCC(CCCC)CC)c1 15358 15359$$$$ 15360benzyl_butyl_phthalate 15361 RDKit 2D 15362 15363 23 24 0 0 0 0 0 0 0 0999 V2000 15364 4.9336 -3.1588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15365 3.8933 -3.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15366 2.5951 -3.0039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15367 2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15368 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15369 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15370 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15371 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15372 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15373 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15374 3.8912 -5.2578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15375 5.1876 -6.0124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15376 5.1824 -7.5124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15377 3.8808 -8.2579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15378 2.5844 -7.5034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15379 6.4915 -5.2692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15380 6.4978 -4.0692 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15381 7.7876 -6.0260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15382 9.0915 -5.2828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15383 10.3875 -6.0396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15384 11.6914 -5.2964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15385 12.7277 -5.9015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15386 2.5895 -6.0034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15387 1 2 2 0 15388 2 3 1 0 15389 3 4 1 0 15390 4 5 1 0 15391 5 6 2 0 15392 6 7 1 0 15393 7 8 2 0 15394 8 9 1 0 15395 5 10 1 0 15396 10 9 2 0 15397 2 11 1 0 15398 11 12 2 0 15399 12 13 1 0 15400 13 14 2 0 15401 14 15 1 0 15402 12 16 1 0 15403 16 17 2 0 15404 16 18 1 0 15405 18 19 1 0 15406 19 20 1 0 15407 20 21 1 0 15408 21 22 1 0 15409 11 23 1 0 15410 23 15 2 0 15411M END 15412> <ID> (377) 15413474 15414 15415> <NAME> (377) 15416benzyl_butyl_phthalate 15417 15418> <SOL> (377) 15419-5.64 15420 15421> <SOL_classification> (377) 15422(A) low 15423 15424> <smiles> (377) 15425O=C(OCc(cccc1)c1)c(c(ccc2)C(=O)OCCCC)c2 15426 15427$$$$ 15428dimethoxymethane 15429 RDKit 2D 15430 15431 5 4 0 0 0 0 0 0 0 0999 V2000 15432 0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15433 1.3000 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15434 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15435 3.9000 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15436 4.9394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15437 1 2 1 0 15438 2 3 1 0 15439 3 4 1 0 15440 4 5 1 0 15441M END 15442> <ID> (378) 15443475 15444 15445> <NAME> (378) 15446dimethoxymethane 15447 15448> <SOL> (378) 154490.48 15450 15451> <SOL_classification> (378) 15452(C) high 15453 15454> <smiles> (378) 15455COCOC 15456 15457$$$$ 15458methyl_propyl_ether 15459 RDKit 2D 15460 15461 5 4 0 0 0 0 0 0 0 0999 V2000 15462 0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15463 1.3000 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15464 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15465 3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15466 4.9394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15467 1 2 1 0 15468 2 3 1 0 15469 3 4 1 0 15470 4 5 1 0 15471M END 15472> <ID> (379) 15473477 15474 15475> <NAME> (379) 15476methyl_propyl_ether 15477 15478> <SOL> (379) 15479-0.39 15480 15481> <SOL_classification> (379) 15482(C) high 15483 15484> <smiles> (379) 15485COCCC 15486 15487$$$$ 15488methyl_isopropyl_ether 15489 RDKit 2D 15490 15491 5 4 0 0 0 0 0 0 0 0999 V2000 15492 0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15493 1.3000 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15494 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15495 3.6394 0.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15496 2.6000 -1.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15497 1 2 1 0 15498 2 3 1 0 15499 3 4 1 0 15500 3 5 1 0 15501M END 15502> <ID> (380) 15503478 15504 15505> <NAME> (380) 15506methyl_isopropyl_ether 15507 15508> <SOL> (380) 15509-0.06 15510 15511> <SOL_classification> (380) 15512(C) high 15513 15514> <smiles> (380) 15515COC(C)C 15516 15517$$$$ 15518methyl_butyl_ether 15519 RDKit 2D 15520 15521 6 5 0 0 0 0 0 0 0 0999 V2000 15522 0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15523 1.3000 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15524 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15525 3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15526 5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15527 6.2394 0.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15528 1 2 1 0 15529 2 3 1 0 15530 3 4 1 0 15531 4 5 1 0 15532 5 6 1 0 15533M END 15534> <ID> (381) 15535479 15536 15537> <NAME> (381) 15538methyl_butyl_ether 15539 15540> <SOL> (381) 15541-0.99 15542 15543> <SOL_classification> (381) 15544(C) high 15545 15546> <smiles> (381) 15547COCCCC 15548 15549$$$$ 15550ethyl_propyl_ether 15551 RDKit 2D 15552 15553 6 5 0 0 0 0 0 0 0 0999 V2000 15554 0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15555 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15556 2.6000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15557 3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15558 5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15559 6.2394 0.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15560 1 2 1 0 15561 2 3 1 0 15562 3 4 1 0 15563 4 5 1 0 15564 5 6 1 0 15565M END 15566> <ID> (382) 15567480 15568 15569> <NAME> (382) 15570ethyl_propyl_ether 15571 15572> <SOL> (382) 15573-0.66 15574 15575> <SOL_classification> (382) 15576(C) high 15577 15578> <smiles> (382) 15579CCOCCC 15580 15581$$$$ 15582ethyl_isopropyl_ether 15583 RDKit 2D 15584 15585 6 5 0 0 0 0 0 0 0 0999 V2000 15586 0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15587 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15588 2.6000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15589 3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15590 4.9394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15591 3.9000 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15592 1 2 1 0 15593 2 3 1 0 15594 3 4 1 0 15595 4 5 1 0 15596 4 6 1 0 15597M END 15598> <ID> (383) 15599482 15600 15601> <NAME> (383) 15602ethyl_isopropyl_ether 15603 15604> <SOL> (383) 15605-0.55 15606 15607> <SOL_classification> (383) 15608(C) high 15609 15610> <smiles> (383) 15611CCOC(C)C 15612 15613$$$$ 15614tetrahydropyran 15615 RDKit 2D 15616 15617 6 6 0 0 0 0 0 0 0 0999 V2000 15618 1.2990 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15619 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15620 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15621 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15622 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15623 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15624 1 2 1 0 15625 2 3 1 0 15626 3 4 1 0 15627 4 5 1 0 15628 1 6 1 0 15629 6 5 1 0 15630M END 15631> <ID> (384) 15632483 15633 15634> <NAME> (384) 15635tetrahydropyran 15636 15637> <SOL> (384) 15638-0.03 15639 15640> <SOL_classification> (384) 15641(C) high 15642 15643> <smiles> (384) 15644O(CCCC1)C1 15645 15646$$$$ 15647dipropyl_ether 15648 RDKit 2D 15649 15650 7 6 0 0 0 0 0 0 0 0999 V2000 15651 0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15652 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15653 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15654 3.9000 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15655 5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15656 6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15657 7.5394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15658 1 2 1 0 15659 2 3 1 0 15660 3 4 1 0 15661 4 5 1 0 15662 5 6 1 0 15663 6 7 1 0 15664M END 15665> <ID> (385) 15666484 15667 15668> <NAME> (385) 15669dipropyl_ether 15670 15671> <SOL> (385) 15672-1.62 15673 15674> <SOL_classification> (385) 15675(B) medium 15676 15677> <smiles> (385) 15678CCCOCCC 15679 15680$$$$ 15681diisopropyl_ether 15682 RDKit 2D 15683 15684 7 6 0 0 0 0 0 0 0 0999 V2000 15685 2.6000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15686 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15687 0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15688 1.3000 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15689 3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15690 4.9394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15691 3.9000 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15692 1 2 1 0 15693 2 3 1 0 15694 2 4 1 0 15695 1 5 1 0 15696 5 6 1 0 15697 5 7 1 0 15698M END 15699> <ID> (386) 15700485 15701 15702> <NAME> (386) 15703diisopropyl_ether 15704 15705> <SOL> (386) 15706-1.1 15707 15708> <SOL_classification> (386) 15709(B) medium 15710 15711> <smiles> (386) 15712O(C(C)C)C(C)C 15713 15714$$$$ 157151,2-diethoxyethane 15716 RDKit 2D 15717 15718 8 7 0 0 0 0 0 0 0 0999 V2000 15719 0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15720 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15721 2.6000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15722 3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15723 5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15724 6.5000 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15725 7.7999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15726 8.8394 0.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15727 1 2 1 0 15728 2 3 1 0 15729 3 4 1 0 15730 4 5 1 0 15731 5 6 1 0 15732 6 7 1 0 15733 7 8 1 0 15734M END 15735> <ID> (387) 15736487 15737 15738> <NAME> (387) 157391,2-diethoxyethane 15740 15741> <SOL> (387) 15742-0.77 15743 15744> <SOL_classification> (387) 15745(C) high 15746 15747> <smiles> (387) 15748CCOCCOCC 15749 15750$$$$ 157511,1-diethoxyethane 15752 RDKit 2D 15753 15754 8 7 0 0 0 0 0 0 0 0999 V2000 15755 5.2000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15756 3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15757 2.6000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15758 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15759 0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15760 3.9000 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15761 6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15762 7.5394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15763 1 2 1 0 15764 2 3 1 0 15765 3 4 1 0 15766 4 5 1 0 15767 2 6 1 0 15768 1 7 1 0 15769 7 8 1 0 15770M END 15771> <ID> (388) 15772488 15773 15774> <NAME> (388) 157751,1-diethoxyethane 15776 15777> <SOL> (388) 15778-0.43 15779 15780> <SOL_classification> (388) 15781(C) high 15782 15783> <smiles> (388) 15784O(C(OCC)C)CC 15785 15786$$$$ 15787dibutyl_ether 15788 RDKit 2D 15789 15790 9 8 0 0 0 0 0 0 0 0999 V2000 15791 0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15792 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15793 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15794 3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15795 5.2000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15796 6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15797 7.7999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15798 9.0999 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15799 10.1394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15800 1 2 1 0 15801 2 3 1 0 15802 3 4 1 0 15803 4 5 1 0 15804 5 6 1 0 15805 6 7 1 0 15806 7 8 1 0 15807 8 9 1 0 15808M END 15809> <ID> (389) 15810489 15811 15812> <NAME> (389) 15813dibutyl_ether 15814 15815> <SOL> (389) 15816-1.85 15817 15818> <SOL_classification> (389) 15819(B) medium 15820 15821> <smiles> (389) 15822CCCCOCCCC 15823 15824$$$$ 15825ethyl_vinyl_ether 15826 RDKit 2D 15827 15828 5 4 0 0 0 0 0 0 0 0999 V2000 15829 0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15830 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15831 2.6000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15832 3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15833 4.9394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15834 1 2 1 0 15835 2 3 1 0 15836 3 4 1 0 15837 4 5 2 0 15838M END 15839> <ID> (390) 15840490 15841 15842> <NAME> (390) 15843ethyl_vinyl_ether 15844 15845> <SOL> (390) 15846-0.85 15847 15848> <SOL_classification> (390) 15849(C) high 15850 15851> <smiles> (390) 15852CCOC=C 15853 15854$$$$ 15855diphenyl_ether 15856 RDKit 2D 15857 15858 13 14 0 0 0 0 0 0 0 0999 V2000 15859 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15860 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15861 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15862 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15863 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15864 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15865 0.0031 -3.0008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15866 1.3039 -3.7494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15867 1.3092 -5.2494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15868 2.6108 -5.9949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15869 3.9073 -5.2404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15870 3.9021 -3.7404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15871 2.6004 -2.9949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15872 1 2 2 0 15873 2 3 1 0 15874 3 4 2 0 15875 4 5 1 0 15876 5 6 2 0 15877 6 1 1 0 15878 6 7 1 0 15879 7 8 1 0 15880 8 9 2 0 15881 9 10 1 0 15882 10 11 2 0 15883 11 12 1 0 15884 12 13 2 0 15885 13 8 1 0 15886M END 15887> <ID> (391) 15888492 15889 15890> <NAME> (391) 15891diphenyl_ether 15892 15893> <SOL> (391) 15894-3.96 15895 15896> <SOL_classification> (391) 15897(A) low 15898 15899> <smiles> (391) 15900c1ccccc1Oc2ccccc2 15901 15902$$$$ 15903dibenzo-p-dioxine 15904 RDKit 2D 15905 15906 14 16 0 0 0 0 0 0 0 0999 V2000 15907 0.0000 1.5002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15908 -1.2989 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15909 -2.5978 1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15910 -3.8968 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15911 -3.8968 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15912 -2.5978 -1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15913 -1.2989 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15914 0.0000 -1.5002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15915 1.2806 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15916 2.5978 -1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15917 3.8968 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15918 3.8968 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15919 2.5978 1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15920 1.2806 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15921 1 2 1 0 15922 2 3 2 0 15923 3 4 1 0 15924 4 5 2 0 15925 5 6 1 0 15926 6 7 2 0 15927 7 2 1 0 15928 7 8 1 0 15929 8 9 1 0 15930 9 10 2 0 15931 10 11 1 0 15932 11 12 2 0 15933 12 13 1 0 15934 13 14 2 0 15935 14 1 1 0 15936 14 9 1 0 15937M END 15938> <ID> (392) 15939493 15940 15941> <NAME> (392) 15942dibenzo-p-dioxine 15943 15944> <SOL> (392) 15945-5.31 15946 15947> <SOL_classification> (392) 15948(A) low 15949 15950> <smiles> (392) 15951o2c1ccccc1oc3ccccc23 15952 15953$$$$ 15954ditolyl_ether 15955 RDKit 2D 15956 15957 15 16 0 0 0 0 0 0 0 0999 V2000 15958 2.3383 -1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15959 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15960 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15961 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15962 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15963 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15964 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15965 -2.5972 -1.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15966 -2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15967 -3.8915 -3.7585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15968 -3.8863 -5.2585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15969 -2.5847 -6.0040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15970 -1.2883 -5.2495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15971 -1.2935 -3.7495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15972 -0.2470 -5.8459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15973 1 2 1 0 15974 2 3 2 0 15975 3 4 1 0 15976 4 5 2 0 15977 5 6 1 0 15978 6 7 2 0 15979 7 2 1 0 15980 6 8 1 0 15981 8 9 1 0 15982 9 10 2 0 15983 10 11 1 0 15984 11 12 2 0 15985 12 13 1 0 15986 13 14 2 0 15987 14 9 1 0 15988 13 15 1 0 15989M END 15990> <ID> (393) 15991494 15992 15993> <NAME> (393) 15994ditolyl_ether 15995 15996> <SOL> (393) 15997-4.85 15998 15999> <SOL_classification> (393) 16000(A) low 16001 16002> <smiles> (393) 16003Cc1cccc(c1)Oc2cccc(c2)C 16004 16005$$$$ 16006propylene_oxide 16007 RDKit 2D 16008 16009 4 4 0 0 0 0 0 0 0 0999 V2000 16010 -0.7500 -0.4330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16011 0.7500 -0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16012 1.7892 -1.0330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16013 0.0000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16014 1 2 1 0 16015 2 3 1 0 16016 1 4 1 0 16017 4 2 1 0 16018M END 16019> <ID> (394) 16020495 16021 16022> <NAME> (394) 16023propylene_oxide 16024 16025> <SOL> (394) 16026-0.59 16027 16028> <SOL_classification> (394) 16029(C) high 16030 16031> <smiles> (394) 16032O(C1C)C1 16033 16034$$$$ 16035tetrahydrofuran 16036 RDKit 2D 16037 16038 5 5 0 0 0 0 0 0 0 0999 V2000 16039 0.7500 -1.0323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16040 1.2135 0.3943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16041 0.0000 1.2760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16042 -1.2135 0.3943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16043 -0.7500 -1.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16044 1 2 1 0 16045 2 3 1 0 16046 3 4 1 0 16047 1 5 1 0 16048 5 4 1 0 16049M END 16050> <ID> (395) 16051497 16052 16053> <NAME> (395) 16054tetrahydrofuran 16055 16056> <SOL> (395) 160570.56 16058 16059> <SOL_classification> (395) 16060(C) high 16061 16062> <smiles> (395) 16063O(CCC1)C1 16064 16065$$$$ 160662-methyltetrahydrofuran 16067 RDKit 2D 16068 16069 6 6 0 0 0 0 0 0 0 0999 V2000 16070 0.7500 -1.0323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16071 1.2135 0.3943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16072 0.0000 1.2760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16073 -1.2135 0.3943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16074 2.3548 0.7651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16075 -0.7500 -1.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16076 1 2 1 0 16077 2 3 1 0 16078 3 4 1 0 16079 2 5 1 0 16080 1 6 1 0 16081 6 4 1 0 16082M END 16083> <ID> (396) 16084498 16085 16086> <NAME> (396) 160872-methyltetrahydrofuran 16088 16089> <SOL> (396) 160900.11 16091 16092> <SOL_classification> (396) 16093(C) high 16094 16095> <smiles> (396) 16096O(C(CC1)C)C1 16097 16098$$$$ 16099furan 16100 RDKit 2D 16101 16102 5 5 0 0 0 0 0 0 0 0999 V2000 16103 0.7500 -1.0323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16104 1.2135 0.3943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16105 0.0000 1.2760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16106 -1.2135 0.3943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16107 -0.7500 -1.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16108 1 2 1 0 16109 2 3 2 3 16110 3 4 1 0 16111 4 5 2 3 16112 5 1 1 0 16113M END 16114> <ID> (397) 16115499 16116 16117> <NAME> (397) 16118furan 16119 16120> <SOL> (397) 16121-0.82 16122 16123> <SOL_classification> (397) 16124(C) high 16125 16126> <smiles> (397) 16127O1C=CC=C1 16128 16129$$$$ 16130dibenzofuran 16131 RDKit 2D 16132 16133 13 15 0 0 0 0 0 0 0 0999 V2000 16134 0.0000 -1.3190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16135 1.2274 -0.6045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16136 1.2274 0.8244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16137 -1.2274 0.8244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16138 -2.4915 1.5389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16139 -3.7006 0.8244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16140 -3.7006 -0.6045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16141 -2.4915 -1.3190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16142 2.4732 1.5389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16143 3.7372 0.8244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16144 3.7372 -0.6045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16145 2.4732 -1.3190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16146 -1.2274 -0.6045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16147 1 2 1 0 16148 2 3 2 0 16149 3 4 1 0 16150 4 5 1 0 16151 5 6 2 0 16152 6 7 1 0 16153 7 8 2 0 16154 3 9 1 0 16155 9 10 2 0 16156 10 11 1 0 16157 2 12 1 0 16158 12 11 2 0 16159 1 13 1 0 16160 13 4 2 0 16161 13 8 1 0 16162M END 16163> <ID> (398) 16164500 16165 16166> <NAME> (398) 16167dibenzofuran 16168 16169> <SOL> (398) 16170-4.6 16171 16172> <SOL_classification> (398) 16173(A) low 16174 16175> <smiles> (398) 16176o(c(c(c1cccc2)ccc3)c3)c12 16177 16178$$$$ 16179citric_acid 16180 RDKit 2D 16181 16182 13 12 0 0 0 0 0 0 0 0999 V2000 16183 2.8611 2.8514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16184 3.9000 2.2507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16185 4.9394 2.8504 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16186 3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16187 3.9000 -0.4500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16188 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16189 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16190 0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16191 1.3000 1.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16192 5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16193 6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16194 7.5394 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16195 6.5000 1.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16196 1 2 2 0 16197 2 3 1 0 16198 2 4 1 0 16199 4 5 1 0 16200 4 6 1 0 16201 6 7 1 0 16202 7 8 2 0 16203 7 9 1 0 16204 4 10 1 0 16205 10 11 1 0 16206 11 12 2 0 16207 11 13 1 0 16208M END 16209> <ID> (399) 16210502 16211 16212> <NAME> (399) 16213citric_acid 16214 16215> <SOL> (399) 162160.51 16217 16218> <SOL_classification> (399) 16219(C) high 16220 16221> <smiles> (399) 16222O=C(O)C(O)(CC(=O)O)CC(=O)O 16223 16224$$$$ 16225glucose 16226 RDKit 2D 16227 16228 12 12 0 0 0 0 0 0 0 0999 V2000 16229 2.5956 -2.7031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16230 2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16231 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16232 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16233 2.3383 1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16234 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16235 0.0000 2.7000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16236 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16237 -2.3383 1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16238 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16239 -2.3383 -1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16240 0.0000 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16241 1 2 1 0 16242 2 3 1 0 16243 3 4 1 0 16244 4 5 1 0 16245 4 6 1 0 16246 6 7 1 0 16247 6 8 1 0 16248 8 9 1 0 16249 8 10 1 0 16250 10 11 1 0 16251 10 12 1 0 16252 12 3 1 0 16253M END 16254> <ID> (400) 16255503 16256 16257> <NAME> (400) 16258glucose 16259 16260> <SOL> (400) 162610.74 16262 16263> <SOL_classification> (400) 16264(C) high 16265 16266> <smiles> (400) 16267OCC1C(O)C(O)C(O)C(O)O1 16268 16269$$$$ 16270fructose 16271 RDKit 2D 16272 16273 12 12 0 0 0 0 0 0 0 0999 V2000 16274 1.2990 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16275 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16276 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16277 0.0000 2.7000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16278 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16279 -2.3383 1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16280 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16281 -2.3383 -1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16282 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16283 -1.0536 -2.0744 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16284 1.2999 -2.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16285 2.3394 -1.6089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16286 1 2 1 0 16287 2 3 1 0 16288 3 4 1 0 16289 3 5 1 0 16290 5 6 1 0 16291 5 7 1 0 16292 7 8 1 0 16293 7 9 1 0 16294 9 1 1 0 16295 9 10 1 0 16296 9 11 1 0 16297 11 12 1 0 16298M END 16299> <ID> (401) 16300504 16301 16302> <NAME> (401) 16303fructose 16304 16305> <SOL> (401) 163060.64 16307 16308> <SOL_classification> (401) 16309(C) high 16310 16311> <smiles> (401) 16312O1CC(O)C(O)C(O)C1(O)CO 16313 16314$$$$ 16315cortisone 16316 RDKit 2D 16317 16318 26 29 0 0 0 0 0 0 0 0999 V2000 16319 -1.6930 0.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16320 -1.6790 -0.3832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16321 -2.9565 0.3102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16322 -4.1792 -0.4015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16323 -4.1792 -1.8432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16324 -5.2209 -2.4390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16325 -2.9382 -2.5732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16326 -1.6790 -1.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16327 -0.4197 -2.5550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16328 0.8212 -1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16329 0.8030 -0.3650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16330 2.0440 0.3467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16331 4.5625 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16332 4.5625 1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16333 3.3032 2.5367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16334 2.2469 3.1060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16335 4.5993 3.2532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16336 4.5927 4.4532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16337 5.9034 2.5103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16338 6.9395 3.1157 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16339 2.0440 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16340 1.0061 1.1862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16341 0.8030 2.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16342 -0.4562 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16343 -1.4997 2.3811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16344 -0.4380 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16345 1 2 1 0 16346 2 3 1 0 16347 3 4 1 0 16348 4 5 1 0 16349 5 6 2 0 16350 5 7 1 0 16351 7 8 2 3 16352 8 2 1 0 16353 8 9 1 0 16354 9 10 1 0 16355 10 11 1 0 16356 11 12 1 0 16357 12 13 1 0 16358 13 14 1 0 16359 14 15 1 0 16360 15 16 1 0 16361 15 17 1 0 16362 17 18 2 0 16363 17 19 1 0 16364 19 20 1 0 16365 15 21 1 0 16366 21 12 1 0 16367 21 22 1 0 16368 21 23 1 0 16369 23 24 1 0 16370 24 25 2 0 16371 24 26 1 0 16372 26 2 1 0 16373 26 11 1 0 16374M END 16375> <ID> (402) 16376505 16377 16378> <NAME> (402) 16379cortisone 16380 16381> <SOL> (402) 16382-3.11 16383 16384> <SOL_classification> (402) 16385(A) low 16386 16387> <smiles> (402) 16388CC13CCC(=O)C=C1CCC4C2CCC(O)(C(=O)CO)C2(C)CC(=O)C34 16389 16390$$$$ 16391dexamethasone 16392 RDKit 2D 16393 16394 28 31 0 0 0 0 0 0 0 0999 V2000 16395 -4.1792 -1.8432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16396 -5.2209 -2.4390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16397 -2.9382 -2.5732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16398 -1.6790 -1.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16399 -0.4197 -2.5550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16400 0.8212 -1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16401 0.8030 -0.3650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16402 2.0440 0.3467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16403 4.5625 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16404 4.5625 1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16405 5.4289 2.3060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16406 3.3032 2.5367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16407 2.4229 3.0112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16408 4.5993 3.2532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16409 4.5927 4.4532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16410 5.9034 2.5103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16411 5.9111 1.3104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16412 2.0440 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16413 1.1791 1.2866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16414 0.8030 2.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16415 -0.4562 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16416 -1.4997 2.3811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16417 -0.4380 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16418 -1.3064 0.8243 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 16419 -1.6790 -0.3832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16420 -2.5391 -0.8933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16421 -2.9565 0.3102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16422 -4.1792 -0.4015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16423 1 2 2 0 16424 1 3 1 0 16425 3 4 2 3 16426 4 5 1 0 16427 5 6 1 0 16428 6 7 1 0 16429 7 8 1 0 16430 8 9 1 0 16431 9 10 1 0 16432 10 11 1 0 16433 10 12 1 0 16434 12 13 1 0 16435 12 14 1 0 16436 14 15 2 0 16437 14 16 1 0 16438 16 17 1 0 16439 12 18 1 0 16440 18 8 1 0 16441 18 19 1 0 16442 18 20 1 0 16443 20 21 1 0 16444 21 22 1 0 16445 21 23 1 0 16446 23 7 1 0 16447 23 24 1 0 16448 23 25 1 0 16449 25 4 1 0 16450 25 26 1 0 16451 25 27 1 0 16452 27 28 2 3 16453 28 1 1 0 16454M END 16455> <ID> (403) 16456507 16457 16458> <NAME> (403) 16459dexamethasone 16460 16461> <SOL> (403) 16462-3.64 16463 16464> <SOL_classification> (403) 16465(A) low 16466 16467> <smiles> (403) 16468C1(=O)C=C2CCC3C4CC(C)C(O)(C(=O)CO)C4(C)CC(O)C3(F)C2(C)C=C1 16469 16470$$$$ 16471hydrocortisone_acetate 16472 RDKit 2D 16473 16474 29 32 0 0 0 0 0 0 0 0999 V2000 16475 8.5099 1.3246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16476 8.5033 2.5246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16477 9.5395 3.1300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16478 7.1993 3.2675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16479 5.9034 2.5103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16480 4.5993 3.2532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16481 4.5927 4.4532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16482 3.3032 2.5367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16483 2.2469 3.1060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16484 4.5625 1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16485 4.5625 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16486 2.0440 0.3467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16487 0.8030 -0.3650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16488 0.8212 -1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16489 -0.4197 -2.5550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16490 -1.6790 -1.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16491 -2.9382 -2.5732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16492 -4.1792 -1.8432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16493 -5.2209 -2.4390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16494 -4.1792 -0.4015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16495 -2.9565 0.3102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16496 -1.6790 -0.3832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16497 -1.6930 0.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16498 -0.4380 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16499 -0.4562 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16500 -1.4997 2.3811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16501 0.8030 2.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16502 2.0440 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16503 1.0061 1.1862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16504 1 2 1 0 16505 2 3 2 0 16506 2 4 1 0 16507 4 5 1 0 16508 5 6 1 0 16509 6 7 2 0 16510 6 8 1 0 16511 8 9 1 0 16512 8 10 1 0 16513 10 11 1 0 16514 11 12 1 0 16515 12 13 1 0 16516 13 14 1 0 16517 14 15 1 0 16518 15 16 1 0 16519 16 17 2 3 16520 17 18 1 0 16521 18 19 2 0 16522 18 20 1 0 16523 20 21 1 0 16524 21 22 1 0 16525 22 16 1 0 16526 22 23 1 0 16527 22 24 1 0 16528 24 13 1 0 16529 24 25 1 0 16530 25 26 2 0 16531 25 27 1 0 16532 27 28 1 0 16533 28 8 1 0 16534 28 12 1 0 16535 28 29 1 0 16536M END 16537> <ID> (404) 16538508 16539 16540> <NAME> (404) 16541hydrocortisone_acetate 16542 16543> <SOL> (404) 16544-4.3 16545 16546> <SOL_classification> (404) 16547(A) low 16548 16549> <smiles> (404) 16550CC(=O)OCC(=O)C3(O)CCC4C2CCC1=CC(=O)CCC1(C)C2C(=O)CC34C 16551 16552$$$$ 16553prednisolone 16554 RDKit 2D 16555 16556 26 29 0 0 0 0 0 0 0 0999 V2000 16557 -0.4197 -2.5550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16558 -1.6790 -1.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16559 -2.9382 -2.5732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16560 -4.1792 -1.8432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16561 -5.2209 -2.4390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16562 -4.1792 -0.4015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16563 -2.9565 0.3102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16564 -1.6790 -0.3832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16565 -1.6930 0.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16566 -0.4380 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16567 -0.4562 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16568 -1.4997 2.3811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16569 0.8030 2.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16570 2.0440 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16571 2.0413 2.9885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16572 3.3032 2.5367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16573 3.3384 1.3372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16574 4.5993 3.2532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16575 4.5927 4.4532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16576 5.9034 2.5103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16577 6.9395 3.1157 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16578 4.5625 1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16579 4.5625 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16580 2.0440 0.3467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16581 0.8030 -0.3650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16582 0.8212 -1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16583 1 2 1 0 16584 2 3 2 3 16585 3 4 1 0 16586 4 5 2 0 16587 4 6 1 0 16588 6 7 2 3 16589 7 8 1 0 16590 8 2 1 0 16591 8 9 1 0 16592 8 10 1 0 16593 10 11 1 0 16594 11 12 1 0 16595 11 13 1 0 16596 13 14 1 0 16597 14 15 1 0 16598 14 16 1 0 16599 16 17 1 0 16600 16 18 1 0 16601 18 19 2 0 16602 18 20 1 0 16603 20 21 1 0 16604 16 22 1 0 16605 22 23 1 0 16606 23 24 1 0 16607 24 14 1 0 16608 24 25 1 0 16609 25 10 1 0 16610 25 26 1 0 16611 26 1 1 0 16612M END 16613> <ID> (405) 16614509 16615 16616> <NAME> (405) 16617prednisolone 16618 16619> <SOL> (405) 16620-3.21 16621 16622> <SOL_classification> (405) 16623(A) low 16624 16625> <smiles> (405) 16626C1C2=CC(=O)C=CC2(C)C3C(O)CC4(C)C(O)(C(=O)CO)CCC4C3C1 16627 16628$$$$ 16629spironolactone 16630 RDKit 2D 16631 16632 29 33 0 0 0 0 0 0 0 0999 V2000 16633 4.4575 4.3586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16634 3.4017 3.7882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16635 3.3630 2.5706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16636 2.4740 1.9521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16637 1.1983 1.2177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16638 1.1983 -0.2513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16639 0.0000 -0.9664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16640 -1.3723 -0.2513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16641 -2.6286 -0.9664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16642 -2.6286 -2.4353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16643 -3.9042 -3.1504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16644 -5.1992 -2.4353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16645 -6.2326 -3.0452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16646 -5.1992 -0.9664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16647 -1.3723 -3.1504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16648 -3.9042 -0.2513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16649 -2.6325 0.2336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16650 -1.3723 1.2177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16651 0.0000 -2.4353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16652 1.2914 -3.1988 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 16653 1.2773 -4.6995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16654 2.3105 -5.3099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16655 0.2323 -5.2894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16656 3.7496 -0.2513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16657 0.0000 1.9521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16658 1.2148 2.4175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16659 3.7496 1.2177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16660 1.2756 4.0395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16661 2.7059 4.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16662 1 2 2 0 16663 2 3 1 0 16664 3 4 1 0 16665 4 5 1 0 16666 5 6 1 0 16667 6 7 1 0 16668 7 8 1 0 16669 8 9 1 0 16670 9 10 1 0 16671 10 11 2 3 16672 11 12 1 0 16673 12 13 2 0 16674 12 14 1 0 16675 10 15 1 0 16676 9 16 1 0 16677 16 14 1 0 16678 9 17 1 0 16679 8 18 1 0 16680 7 19 1 0 16681 19 15 1 0 16682 19 20 1 0 16683 20 21 1 0 16684 21 22 2 0 16685 21 23 1 0 16686 6 24 1 0 16687 5 25 1 0 16688 25 18 1 0 16689 5 26 1 0 16690 4 27 1 0 16691 27 24 1 0 16692 4 28 1 0 16693 2 29 1 0 16694 29 28 1 0 16695M END 16696> <ID> (406) 16697510 16698 16699> <NAME> (406) 16700spironolactone 16701 16702> <SOL> (406) 16703-4.28 16704 16705> <SOL_classification> (406) 16706(A) low 16707 16708> <smiles> (406) 16709O=C(OC(C(C(C(C(C(C(=CC(=O)C1)C2)(C1)C)C3)C2SC(=O)C)C4)(C3)C)(C4)C5)C5 16710 16711$$$$ 16712estrone 16713 RDKit 2D 16714 16715 20 23 0 0 0 0 0 0 0 0999 V2000 16716 3.2968 3.7367 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16717 3.3032 2.5367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16718 2.0440 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16719 2.0440 0.3467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16720 0.8030 -0.3650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16721 -0.4380 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16722 -1.6790 -0.3832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16723 -1.6790 -1.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16724 -2.9382 -2.5732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16725 -4.1792 -1.8432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16726 -5.2209 -2.4390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16727 -4.1792 -0.4015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16728 -0.4197 -2.5550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16729 -2.9565 0.3102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16730 -0.4562 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16731 0.8212 -1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16732 4.5625 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16733 0.8030 2.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16734 2.0413 2.9885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16735 4.5625 1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16736 1 2 2 0 16737 2 3 1 0 16738 3 4 1 0 16739 4 5 1 0 16740 5 6 1 0 16741 6 7 1 0 16742 7 8 2 0 16743 8 9 1 0 16744 9 10 2 0 16745 10 11 1 0 16746 10 12 1 0 16747 8 13 1 0 16748 7 14 1 0 16749 14 12 2 0 16750 6 15 1 0 16751 5 16 1 0 16752 16 13 1 0 16753 4 17 1 0 16754 3 18 1 0 16755 18 15 1 0 16756 3 19 1 0 16757 2 20 1 0 16758 20 17 1 0 16759M END 16760> <ID> (407) 16761512 16762 16763> <NAME> (407) 16764estrone 16765 16766> <SOL> (407) 16767-3.96 16768 16769> <SOL_classification> (407) 16770(A) low 16771 16772> <smiles> (407) 16773O=C(C(C(C(C(c(c(cc(O)c1)C2)c1)C3)C2)C4)(C3)C)C4 16774 16775$$$$ 16776deoxycorticosterone_acetate 16777 RDKit 2D 16778 16779 27 30 0 0 0 0 0 0 0 0999 V2000 16780 -4.1792 -0.4015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16781 -4.1792 -1.8432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16782 -5.2209 -2.4390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16783 -2.9382 -2.5732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16784 -1.6790 -1.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16785 -0.4197 -2.5550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16786 0.8212 -1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16787 0.8030 -0.3650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16788 2.0440 0.3467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16789 4.5625 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16790 4.5625 1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16791 3.3032 2.5367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16792 3.3007 4.0378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16793 2.2604 4.6358 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16794 4.5988 4.7911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16795 4.5964 6.2919 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16796 5.8945 7.0453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16797 5.8925 8.2453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16798 6.9348 6.4473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16799 2.0440 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16800 2.0413 2.9885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16801 0.8030 2.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16802 -0.4562 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16803 -0.4380 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16804 -1.6790 -0.3832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16805 -1.6930 0.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16806 -2.9565 0.3102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16807 1 2 1 0 16808 2 3 2 0 16809 2 4 1 0 16810 4 5 2 3 16811 5 6 1 0 16812 6 7 1 0 16813 7 8 1 0 16814 8 9 1 0 16815 9 10 1 0 16816 10 11 1 0 16817 11 12 1 0 16818 12 13 1 0 16819 13 14 2 0 16820 13 15 1 0 16821 15 16 1 0 16822 16 17 1 0 16823 17 18 2 0 16824 17 19 1 0 16825 12 20 1 0 16826 20 9 1 0 16827 20 21 1 0 16828 20 22 1 0 16829 22 23 1 0 16830 23 24 1 0 16831 24 8 1 0 16832 24 25 1 0 16833 25 5 1 0 16834 25 26 1 0 16835 25 27 1 0 16836 27 1 1 0 16837M END 16838> <ID> (408) 16839513 16840 16841> <NAME> (408) 16842deoxycorticosterone_acetate 16843 16844> <SOL> (408) 16845-4.63 16846 16847> <SOL_classification> (408) 16848(A) low 16849 16850> <smiles> (408) 16851C1C(=O)C=C2CCC3C4CCC(C(=O)COC(=O)C)C4(C)CCC3C2(C)C1 16852 16853$$$$ 1685417-methyltestosterone 16855 RDKit 2D 16856 16857 22 25 0 0 0 0 0 0 0 0999 V2000 16858 -5.2209 -2.4390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16859 -4.1792 -1.8432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16860 -2.9382 -2.5732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16861 -1.6790 -1.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16862 -1.6790 -0.3832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16863 -0.4380 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16864 0.8030 -0.3650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16865 2.0440 0.3467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16866 2.0440 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16867 3.3032 2.5367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16868 2.2474 3.1070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16869 4.3528 3.1185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16870 4.5625 1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16871 0.8030 2.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16872 1.0061 1.1862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16873 4.5625 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16874 0.8212 -1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16875 -0.4562 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16876 -2.9565 0.3102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16877 -1.6930 0.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16878 -0.4197 -2.5550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16879 -4.1792 -0.4015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16880 1 2 2 0 16881 2 3 1 0 16882 3 4 2 3 16883 4 5 1 0 16884 5 6 1 0 16885 6 7 1 0 16886 7 8 1 0 16887 8 9 1 0 16888 9 10 1 0 16889 10 11 1 0 16890 10 12 1 0 16891 10 13 1 0 16892 9 14 1 0 16893 9 15 1 0 16894 8 16 1 0 16895 16 13 1 0 16896 7 17 1 0 16897 6 18 1 0 16898 18 14 1 0 16899 5 19 1 0 16900 5 20 1 0 16901 4 21 1 0 16902 21 17 1 0 16903 2 22 1 0 16904 22 19 1 0 16905M END 16906> <ID> (409) 16907514 16908 16909> <NAME> (409) 1691017-methyltestosterone 16911 16912> <SOL> (409) 16913-3.99 16914 16915> <SOL_classification> (409) 16916(A) low 16917 16918> <smiles> (409) 16919O=C(C=C(C(C(C(C(C(C(O)(C)C1)(C2)C)C1)C3)C2)(C4)C)C3)C4 16920 16921$$$$ 16922androstenedione 16923 RDKit 2D 16924 16925 21 24 0 0 0 0 0 0 0 0999 V2000 16926 -4.1792 -0.4015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16927 -4.1792 -1.8432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16928 -5.2209 -2.4390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16929 -2.9382 -2.5732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16930 -1.6790 -1.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16931 -0.4197 -2.5550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16932 0.8212 -1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16933 0.8030 -0.3650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16934 2.0440 0.3467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16935 4.5625 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16936 4.5625 1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16937 3.3032 2.5367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16938 3.2968 3.7367 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16939 2.0440 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16940 2.0413 2.9885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16941 0.8030 2.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16942 -0.4562 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16943 -0.4380 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16944 -1.6790 -0.3832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16945 -1.6930 0.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16946 -2.9565 0.3102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16947 1 2 1 0 16948 2 3 2 0 16949 2 4 1 0 16950 4 5 2 3 16951 5 6 1 0 16952 6 7 1 0 16953 7 8 1 0 16954 8 9 1 0 16955 9 10 1 0 16956 10 11 1 0 16957 11 12 1 0 16958 12 13 2 0 16959 12 14 1 0 16960 14 9 1 0 16961 14 15 1 0 16962 14 16 1 0 16963 16 17 1 0 16964 17 18 1 0 16965 18 8 1 0 16966 18 19 1 0 16967 19 5 1 0 16968 19 20 1 0 16969 19 21 1 0 16970 21 1 1 0 16971M END 16972> <ID> (410) 16973515 16974 16975> <NAME> (410) 16976androstenedione 16977 16978> <SOL> (410) 16979-3.69 16980 16981> <SOL_classification> (410) 16982(A) low 16983 16984> <smiles> (410) 16985C1C(=O)C=C2CCC3C4CCC(=O)C4(C)CCC3C2(C)C1 16986 16987$$$$ 16988triamcinolone_diacetate 16989 RDKit 2D 16990 16991 34 37 0 0 0 0 0 0 0 0999 V2000 16992 -5.2209 -2.4390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16993 -4.1792 -1.8432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16994 -2.9382 -2.5732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16995 -1.6790 -1.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16996 -0.4197 -2.5550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16997 0.8212 -1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16998 0.8030 -0.3650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16999 2.0440 0.3467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17000 4.5625 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17001 4.5625 1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17002 6.0405 2.0693 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17003 7.0075 0.9215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17004 7.9921 1.0964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17005 6.5989 -0.2068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17006 3.3032 2.5367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17007 2.4229 3.0112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17008 4.5993 3.2532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17009 5.6120 2.6093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17010 4.6639 4.7526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17011 5.9943 5.4472 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17012 6.0590 6.9466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17013 7.1227 7.5020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17014 5.0463 7.5905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17015 2.0440 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17016 1.1791 1.2866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17017 0.8030 2.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17018 -0.4562 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17019 -1.4997 2.3811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17020 -0.4380 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17021 -1.3064 0.8243 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 17022 -1.6790 -0.3832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17023 -2.5391 -0.8933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17024 -2.9565 0.3102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17025 -4.1792 -0.4015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17026 1 2 2 0 17027 2 3 1 0 17028 3 4 2 3 17029 4 5 1 0 17030 5 6 1 0 17031 6 7 1 0 17032 7 8 1 0 17033 8 9 1 0 17034 9 10 1 0 17035 10 11 1 0 17036 11 12 1 0 17037 12 13 2 0 17038 12 14 1 0 17039 10 15 1 0 17040 15 16 1 0 17041 15 17 1 0 17042 17 18 2 0 17043 17 19 1 0 17044 19 20 1 0 17045 20 21 1 0 17046 21 22 2 0 17047 21 23 1 0 17048 15 24 1 0 17049 24 8 1 0 17050 24 25 1 0 17051 24 26 1 0 17052 26 27 1 0 17053 27 28 1 0 17054 27 29 1 0 17055 29 7 1 0 17056 29 30 1 0 17057 29 31 1 0 17058 31 4 1 0 17059 31 32 1 0 17060 31 33 1 0 17061 33 34 2 3 17062 34 2 1 0 17063M END 17064> <ID> (411) 17065517 17066 17067> <NAME> (411) 17068triamcinolone_diacetate 17069 17070> <SOL> (411) 17071-4.13 17072 17073> <SOL_classification> (411) 17074(A) low 17075 17076> <smiles> (411) 17077O=C1C=C2CCC3C4CC(OC(=O)C)C(O)(C(=O)COC(=O)C)C4(C)CC(O)C3(F)C2(C)C=C1 17078 17079$$$$ 1708017-a-hydroxyprogesterone 17081 RDKit 2D 17082 17083 24 27 0 0 0 0 0 0 0 0999 V2000 17084 4.5927 4.4532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17085 4.5993 3.2532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17086 5.6420 2.6592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17087 3.3032 2.5367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17088 2.2469 3.1060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17089 4.5625 1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17090 4.5625 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17091 2.0440 0.3467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17092 0.8030 -0.3650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17093 0.8212 -1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17094 -0.4197 -2.5550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17095 -1.6790 -1.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17096 -2.9382 -2.5732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17097 -4.1792 -1.8432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17098 -5.2209 -2.4390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17099 -4.1792 -0.4015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17100 -2.9565 0.3102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17101 -1.6790 -0.3832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17102 -1.6930 0.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17103 -0.4380 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17104 -0.4562 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17105 0.8030 2.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17106 2.0440 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17107 1.0061 1.1862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17108 1 2 1 0 17109 2 3 2 0 17110 2 4 1 0 17111 4 5 1 0 17112 4 6 1 0 17113 6 7 1 0 17114 7 8 1 0 17115 8 9 1 0 17116 9 10 1 0 17117 10 11 1 0 17118 11 12 1 0 17119 12 13 2 3 17120 13 14 1 0 17121 14 15 2 0 17122 14 16 1 0 17123 16 17 1 0 17124 17 18 1 0 17125 18 12 1 0 17126 18 19 1 0 17127 18 20 1 0 17128 20 9 1 0 17129 20 21 1 0 17130 21 22 1 0 17131 22 23 1 0 17132 23 4 1 0 17133 23 8 1 0 17134 23 24 1 0 17135M END 17136> <ID> (412) 17137518 17138 17139> <NAME> (412) 1714017-a-hydroxyprogesterone 17141 17142> <SOL> (412) 17143-4.71 17144 17145> <SOL_classification> (412) 17146(A) low 17147 17148> <smiles> (412) 17149CC(=O)C3(O)CCC4C2CCC1=CC(=O)CCC1(C)C2CCC34C 17150 17151$$$$ 17152triamcinolone_acetonide 17153 RDKit 2D 17154 17155 31 35 0 0 0 0 0 0 0 0999 V2000 17156 -5.1360 -3.1598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17157 -4.0951 -2.5628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17158 -2.8204 -3.3086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17159 -1.6272 -2.5628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17160 -0.3390 -3.3086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17161 0.9627 -2.5628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17162 0.9627 -1.0034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17163 2.1831 -0.3254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17164 4.7731 -0.3254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17165 4.7731 1.1526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17166 5.8850 1.5187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17167 5.9256 2.7662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17168 5.7146 3.9475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17169 7.0479 2.3414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17170 4.5154 2.9832 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17171 3.4442 1.8984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17172 4.9001 2.3005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17173 5.2066 3.4607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17174 5.9654 1.2434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17175 7.1235 1.5577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17176 2.1831 1.1526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17177 2.1918 2.3526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17178 0.9627 1.8984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17179 -0.3390 1.1526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17180 -1.3772 1.7543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17181 -0.3390 -0.3254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17182 -1.3663 0.2948 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 17183 -1.6272 -1.0034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17184 -2.6759 -1.5866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17185 -2.8204 -0.3254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17186 -4.0951 -1.0034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17187 1 2 2 0 17188 2 3 1 0 17189 3 4 2 3 17190 4 5 1 0 17191 5 6 1 0 17192 6 7 1 0 17193 7 8 1 0 17194 8 9 1 0 17195 9 10 1 0 17196 10 11 1 0 17197 11 12 1 0 17198 12 13 1 0 17199 12 14 1 0 17200 12 15 1 0 17201 15 16 1 0 17202 16 10 1 0 17203 16 17 1 0 17204 17 18 2 0 17205 17 19 1 0 17206 19 20 1 0 17207 16 21 1 0 17208 21 8 1 0 17209 21 22 1 0 17210 21 23 1 0 17211 23 24 1 0 17212 24 25 1 0 17213 24 26 1 0 17214 26 7 1 0 17215 26 27 1 0 17216 26 28 1 0 17217 28 4 1 0 17218 28 29 1 0 17219 28 30 1 0 17220 30 31 2 3 17221 31 2 1 0 17222M END 17223> <ID> (413) 17224519 17225 17226> <NAME> (413) 17227triamcinolone_acetonide 17228 17229> <SOL> (413) 17230-4.32 17231 17232> <SOL_classification> (413) 17233(A) low 17234 17235> <smiles> (413) 17236O=C1C=C2CCC3C4CC5OC(C)(C)OC5(C(=O)CO)C4(C)CC(O)C3(F)C2(C)C=C1 17237 17238$$$$ 17239triamcinolone 17240 RDKit 2D 17241 17242 28 31 0 0 0 0 0 0 0 0999 V2000 17243 2.0418 2.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17244 2.0440 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17245 0.8030 2.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17246 -0.4562 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17247 -1.4997 2.3811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17248 -0.4380 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17249 -1.3064 0.8243 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 17250 0.8030 -0.3650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17251 0.8212 -1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17252 -0.4197 -2.5550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17253 -1.6790 -1.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17254 -2.9382 -2.5732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17255 -4.1792 -1.8432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17256 -5.2209 -2.4390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17257 -4.1792 -0.4015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17258 -2.9565 0.3102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17259 -1.6790 -0.3832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17260 -2.5391 -0.8933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17261 2.0440 0.3467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17262 4.5625 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17263 4.5625 1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17264 5.4289 2.3060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17265 3.3032 2.5367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17266 3.3325 1.5372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17267 4.5993 3.2532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17268 4.5927 4.4532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17269 5.9034 2.5103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17270 5.9111 1.3104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17271 1 2 1 0 17272 2 3 1 0 17273 3 4 1 0 17274 4 5 1 0 17275 4 6 1 0 17276 6 7 1 0 17277 6 8 1 0 17278 8 9 1 0 17279 9 10 1 0 17280 10 11 1 0 17281 11 12 2 3 17282 12 13 1 0 17283 13 14 2 0 17284 13 15 1 0 17285 15 16 2 3 17286 16 17 1 0 17287 17 6 1 0 17288 17 11 1 0 17289 17 18 1 0 17290 8 19 1 0 17291 19 2 1 0 17292 19 20 1 0 17293 20 21 1 0 17294 21 22 1 0 17295 21 23 1 0 17296 23 2 1 0 17297 23 24 1 0 17298 23 25 1 0 17299 25 26 2 0 17300 25 27 1 0 17301 27 28 1 0 17302M END 17303> <ID> (414) 17304520 17305 17306> <NAME> (414) 17307triamcinolone 17308 17309> <SOL> (414) 17310-3.69 17311 17312> <SOL_classification> (414) 17313(A) low 17314 17315> <smiles> (414) 17316CC34CC(O)C1(F)C(CCC2=CC(=O)C=CC12C)C3CC(O)C4(O)C(=O)CO 17317 17318$$$$ 17319betamethasone 17320 RDKit 2D 17321 17322 28 31 0 0 0 0 0 0 0 0999 V2000 17323 -2.9565 0.3102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17324 -4.1792 -0.4015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17325 -4.1792 -1.8432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17326 -5.2209 -2.4390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17327 -2.9382 -2.5732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17328 -1.6790 -1.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17329 -0.4197 -2.5550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17330 0.8212 -1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17331 0.8030 -0.3650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17332 2.0440 0.3467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17333 4.5625 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17334 4.5625 1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17335 5.4289 2.3060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17336 3.3032 2.5367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17337 2.4229 3.0112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17338 4.5993 3.2532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17339 4.5927 4.4532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17340 5.9034 2.5103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17341 5.9111 1.3104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17342 2.0440 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17343 1.1791 1.2866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17344 0.8030 2.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17345 -0.4562 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17346 -1.4997 2.3811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17347 -0.4380 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17348 -1.3064 0.8243 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 17349 -1.6790 -0.3832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17350 -2.5391 -0.8933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17351 1 2 2 3 17352 2 3 1 0 17353 3 4 2 0 17354 3 5 1 0 17355 5 6 2 3 17356 6 7 1 0 17357 7 8 1 0 17358 8 9 1 0 17359 9 10 1 0 17360 10 11 1 0 17361 11 12 1 0 17362 12 13 1 0 17363 12 14 1 0 17364 14 15 1 0 17365 14 16 1 0 17366 16 17 2 0 17367 16 18 1 0 17368 18 19 1 0 17369 14 20 1 0 17370 20 10 1 0 17371 20 21 1 0 17372 20 22 1 0 17373 22 23 1 0 17374 23 24 1 0 17375 23 25 1 0 17376 25 9 1 0 17377 25 26 1 0 17378 25 27 1 0 17379 27 1 1 0 17380 27 6 1 0 17381 27 28 1 0 17382M END 17383> <ID> (415) 17384522 17385 17386> <NAME> (415) 17387betamethasone 17388 17389> <SOL> (415) 17390-3.77 17391 17392> <SOL_classification> (415) 17393(A) low 17394 17395> <smiles> (415) 17396C1=CC(=O)C=C2CCC3C4CC(C)C(O)(C(=O)CO)C4(C)CC(O)C3(F)C12C 17397 17398$$$$ 17399fluoromethasone 17400 RDKit 2D 17401 17402 27 30 0 0 0 0 0 0 0 0999 V2000 17403 -0.4094 -3.7549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17404 -0.4197 -2.5550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17405 0.8212 -1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17406 0.8030 -0.3650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17407 2.0440 0.3467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17408 4.5625 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17409 4.5625 1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17410 3.3032 2.5367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17411 2.2469 3.1060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17412 4.5993 3.2532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17413 5.6420 2.6592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17414 4.5927 4.4532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17415 2.0440 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17416 1.0061 1.1862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17417 0.8030 2.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17418 -0.4562 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17419 -1.4997 2.3811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17420 -0.4380 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17421 -1.4801 0.9235 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 17422 -1.6790 -0.3832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17423 -2.7111 -0.9954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17424 -2.9565 0.3102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17425 -4.1792 -0.4015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17426 -4.1792 -1.8432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17427 -5.2209 -2.4390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17428 -2.9382 -2.5732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17429 -1.6790 -1.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17430 1 2 1 0 17431 2 3 1 0 17432 3 4 1 0 17433 4 5 1 0 17434 5 6 1 0 17435 6 7 1 0 17436 7 8 1 0 17437 8 9 1 0 17438 8 10 1 0 17439 10 11 2 0 17440 10 12 1 0 17441 8 13 1 0 17442 13 5 1 0 17443 13 14 1 0 17444 13 15 1 0 17445 15 16 1 0 17446 16 17 1 0 17447 16 18 1 0 17448 18 4 1 0 17449 18 19 1 0 17450 18 20 1 0 17451 20 21 1 0 17452 20 22 1 0 17453 22 23 2 3 17454 23 24 1 0 17455 24 25 2 0 17456 24 26 1 0 17457 26 27 2 3 17458 27 2 1 0 17459 27 20 1 0 17460M END 17461> <ID> (416) 17462523 17463 17464> <NAME> (416) 17465fluoromethasone 17466 17467> <SOL> (416) 17468-4.1 17469 17470> <SOL_classification> (416) 17471(A) low 17472 17473> <smiles> (416) 17474CC1CC2C3CCC(O)(C(=O)C)C3(C)CC(O)C2(F)C4(C)C=CC(=O)C=C14 17475 17476$$$$ 17477dexamethasone-17-acetate 17478 RDKit 2D 17479 17480 31 34 0 0 0 0 0 0 0 0999 V2000 17481 -4.1792 -1.8432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17482 -5.2209 -2.4390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17483 -2.9382 -2.5732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17484 -1.6790 -1.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17485 -0.4197 -2.5550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17486 0.8212 -1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17487 0.8030 -0.3650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17488 2.0440 0.3467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17489 4.5625 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17490 4.5625 1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17491 5.4289 2.3060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17492 3.3032 2.5367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17493 2.4229 3.0112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17494 4.5993 3.2532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17495 4.5927 4.4532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17496 5.9034 2.5103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17497 5.9131 1.0095 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17498 7.2172 0.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17499 7.2249 -0.9333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17500 8.2527 0.8731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17501 2.0440 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17502 1.1791 1.2866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17503 0.8030 2.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17504 -0.4562 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17505 -1.4997 2.3811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17506 -0.4380 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17507 -1.3064 0.8243 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 17508 -1.6790 -0.3832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17509 -2.5391 -0.8933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17510 -2.9565 0.3102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17511 -4.1792 -0.4015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17512 1 2 2 0 17513 1 3 1 0 17514 3 4 2 3 17515 4 5 1 0 17516 5 6 1 0 17517 6 7 1 0 17518 7 8 1 0 17519 8 9 1 0 17520 9 10 1 0 17521 10 11 1 0 17522 10 12 1 0 17523 12 13 1 0 17524 12 14 1 0 17525 14 15 2 0 17526 14 16 1 0 17527 16 17 1 0 17528 17 18 1 0 17529 18 19 2 0 17530 18 20 1 0 17531 12 21 1 0 17532 21 8 1 0 17533 21 22 1 0 17534 21 23 1 0 17535 23 24 1 0 17536 24 25 1 0 17537 24 26 1 0 17538 26 7 1 0 17539 26 27 1 0 17540 26 28 1 0 17541 28 4 1 0 17542 28 29 1 0 17543 28 30 1 0 17544 30 31 2 3 17545 31 1 1 0 17546M END 17547> <ID> (417) 17548524 17549 17550> <NAME> (417) 17551dexamethasone-17-acetate 17552 17553> <SOL> (417) 17554-4.9 17555 17556> <SOL_classification> (417) 17557(A) low 17558 17559> <smiles> (417) 17560C1(=O)C=C2CCC3C4CC(C)C(O)(C(=O)COC(=O)C)C4(C)CC(O)C3(F)C2(C)C=C1 17561 17562$$$$ 17563betamethasone-17-valerate 17564 RDKit 2D 17565 17566 34 37 0 0 0 0 0 0 0 0999 V2000 17567 -2.9565 0.3102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17568 -4.1792 -0.4015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17569 -4.1792 -1.8432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17570 -5.2209 -2.4390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17571 -2.9382 -2.5732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17572 -1.6790 -1.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17573 -0.4197 -2.5550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17574 0.8212 -1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17575 0.8030 -0.3650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17576 2.0440 0.3467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17577 4.5625 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17578 4.5625 1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17579 5.4289 2.3060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17580 3.3032 2.5367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17581 2.3184 3.6427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17582 2.2376 5.1414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17583 3.2432 5.7961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17584 0.8998 5.8216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17585 0.8190 7.3202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17586 -0.5188 8.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17587 -0.5834 9.1987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17588 4.2762 3.6537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17589 5.2619 3.4849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17590 3.7564 5.0616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17591 4.5228 5.9849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17592 2.0440 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17593 2.0418 2.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17594 0.8030 2.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17595 -0.4562 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17596 -1.3258 2.2823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17597 -0.4380 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17598 -1.3064 0.8243 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 17599 -1.6790 -0.3832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17600 -2.5391 -0.8933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17601 1 2 2 3 17602 2 3 1 0 17603 3 4 2 0 17604 3 5 1 0 17605 5 6 2 3 17606 6 7 1 0 17607 7 8 1 0 17608 8 9 1 0 17609 9 10 1 0 17610 10 11 1 0 17611 11 12 1 0 17612 12 13 1 0 17613 12 14 1 0 17614 14 15 1 0 17615 15 16 1 0 17616 16 17 2 0 17617 16 18 1 0 17618 18 19 1 0 17619 19 20 1 0 17620 20 21 1 0 17621 14 22 1 0 17622 22 23 2 0 17623 22 24 1 0 17624 24 25 1 0 17625 14 26 1 0 17626 26 10 1 0 17627 26 27 1 0 17628 26 28 1 0 17629 28 29 1 0 17630 29 30 1 0 17631 29 31 1 0 17632 31 9 1 0 17633 31 32 1 0 17634 31 33 1 0 17635 33 1 1 0 17636 33 6 1 0 17637 33 34 1 0 17638M END 17639> <ID> (418) 17640525 17641 17642> <NAME> (418) 17643betamethasone-17-valerate 17644 17645> <SOL> (418) 17646-4.71 17647 17648> <SOL_classification> (418) 17649(A) low 17650 17651> <smiles> (418) 17652C1=CC(=O)C=C2CCC3C4CC(C)C(OC(=O)CCCC)(C(=O)CO)C4(C)CC(O)C3(F)C12C 17653 17654$$$$ 17655o-methoxyphenol 17656 RDKit 2D 17657 17658 9 9 0 0 0 0 0 0 0 0999 V2000 17659 2.5973 -1.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17660 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17661 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17662 2.3383 1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17663 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17664 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17665 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17666 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17667 2.5956 -2.7031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17668 1 2 1 0 17669 2 3 2 0 17670 3 4 1 0 17671 3 5 1 0 17672 5 6 2 0 17673 6 7 1 0 17674 2 8 1 0 17675 8 7 2 0 17676 1 9 1 0 17677M END 17678> <ID> (419) 17679527 17680 17681> <NAME> (419) 17682o-methoxyphenol 17683 17684> <SOL> (419) 17685-1.96 17686 17687> <SOL_classification> (419) 17688(B) medium 17689 17690> <smiles> (419) 17691O(c(c(O)ccc1)c1)C 17692 17693$$$$ 17694p-hydroxybenzoic_acid 17695 RDKit 2D 17696 17697 10 10 0 0 0 0 0 0 0 0999 V2000 17698 2.5956 -2.7031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17699 2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17700 3.6375 -0.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17701 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17702 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17703 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17704 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17705 -2.3383 1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17706 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17707 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17708 1 2 2 0 17709 2 3 1 0 17710 2 4 1 0 17711 4 5 2 0 17712 5 6 1 0 17713 6 7 2 0 17714 7 8 1 0 17715 7 9 1 0 17716 4 10 1 0 17717 10 9 2 0 17718M END 17719> <ID> (420) 17720528 17721 17722> <NAME> (420) 17723p-hydroxybenzoic_acid 17724 17725> <SOL> (420) 17726-1.41 17727 17728> <SOL_classification> (420) 17729(B) medium 17730 17731> <smiles> (420) 17732O=C(O)c(ccc(O)c1)c1 17733 17734$$$$ 17735p-hydroxybenzaldehyde 17736 RDKit 2D 17737 17738 9 9 0 0 0 0 0 0 0 0999 V2000 17739 2.5956 -2.7031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17740 2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17741 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17742 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17743 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17744 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17745 -2.3383 1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17746 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17747 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17748 1 2 2 0 17749 2 3 1 0 17750 3 4 2 0 17751 4 5 1 0 17752 5 6 2 0 17753 6 7 1 0 17754 6 8 1 0 17755 3 9 1 0 17756 9 8 2 0 17757M END 17758> <ID> (421) 17759529 17760 17761> <NAME> (421) 17762p-hydroxybenzaldehyde 17763 17764> <SOL> (421) 17765-0.96 17766 17767> <SOL_classification> (421) 17768(C) high 17769 17770> <smiles> (421) 17771O=Cc(ccc(O)c1)c1 17772 17773$$$$ 17774p-methoxybenzaldehyde 17775 RDKit 2D 17776 17777 10 10 0 0 0 0 0 0 0 0999 V2000 17778 2.5956 -2.7031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17779 2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17780 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17781 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17782 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17783 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17784 -2.6003 1.4977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17785 -3.6387 0.8962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17786 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17787 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17788 1 2 2 0 17789 2 3 1 0 17790 3 4 2 0 17791 4 5 1 0 17792 5 6 2 0 17793 6 7 1 0 17794 7 8 1 0 17795 6 9 1 0 17796 3 10 1 0 17797 10 9 2 0 17798M END 17799> <ID> (422) 17800530 17801 17802> <NAME> (422) 17803p-methoxybenzaldehyde 17804 17805> <SOL> (422) 17806-1.49 17807 17808> <SOL_classification> (422) 17809(B) medium 17810 17811> <smiles> (422) 17812O=Cc(ccc(OC)c1)c1 17813 17814$$$$ 17815salicin 17816 RDKit 2D 17817 17818 20 21 0 0 0 0 0 0 0 0999 V2000 17819 1.2990 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17820 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17821 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17822 0.0000 2.7000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17823 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17824 -2.3383 1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17825 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17826 -2.3383 -1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17827 2.6003 1.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17828 3.6387 0.8963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17829 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17830 0.0031 -3.0008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17831 1.3039 -3.7494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17832 1.3092 -5.2494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17833 2.6108 -5.9949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17834 3.9073 -5.2404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17835 3.9021 -3.7404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17836 0.0136 -6.0070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17837 0.0195 -7.2070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17838 2.6004 -2.9949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17839 1 2 1 0 17840 2 3 1 0 17841 3 4 1 0 17842 3 5 1 0 17843 5 6 1 0 17844 5 7 1 0 17845 7 8 1 0 17846 2 9 1 0 17847 9 10 1 0 17848 1 11 1 0 17849 11 7 1 0 17850 11 12 1 0 17851 12 13 1 0 17852 13 14 2 0 17853 14 15 1 0 17854 15 16 2 0 17855 16 17 1 0 17856 14 18 1 0 17857 18 19 1 0 17858 13 20 1 0 17859 20 17 2 0 17860M END 17861> <ID> (423) 17862532 17863 17864> <NAME> (423) 17865salicin 17866 17867> <SOL> (423) 17868-0.85 17869 17870> <SOL_classification> (423) 17871(C) high 17872 17873> <smiles> (423) 17874O(C(C(O)C(O)C1O)CO)C1Oc(c(ccc2)CO)c2 17875 17876$$$$ 17877phenyl_salicylate 17878 RDKit 2D 17879 17880 16 17 0 0 0 0 0 0 0 0999 V2000 17881 1.5548 -3.6021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17882 2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17883 2.5973 -1.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17884 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17885 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17886 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17887 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17888 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17889 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17890 3.8933 -3.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17891 3.8934 -5.2570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17892 2.8542 -5.8570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17893 5.1924 -6.0070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17894 6.4915 -5.2571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17895 6.4915 -3.7571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17896 5.1925 -3.0070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17897 1 2 2 0 17898 2 3 1 0 17899 3 4 1 0 17900 4 5 2 0 17901 5 6 1 0 17902 6 7 2 0 17903 7 8 1 0 17904 4 9 1 0 17905 9 8 2 0 17906 2 10 1 0 17907 10 11 2 0 17908 11 12 1 0 17909 11 13 1 0 17910 13 14 2 0 17911 14 15 1 0 17912 10 16 1 0 17913 16 15 2 0 17914M END 17915> <ID> (424) 17916533 17917 17918> <NAME> (424) 17919phenyl_salicylate 17920 17921> <SOL> (424) 17922-3.15 17923 17924> <SOL_classification> (424) 17925(A) low 17926 17927> <smiles> (424) 17928O=C(Oc(cccc1)c1)c(c(O)ccc2)c2 17929 17930$$$$ 179311,3-dichloro-2-propanol 17932 RDKit 2D 17933 17934 6 5 0 0 0 0 0 0 0 0999 V2000 17935 0.2606 0.1503 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 17936 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17937 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17938 2.6000 -1.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17939 3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17940 4.9394 0.1503 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 17941 1 2 1 0 17942 2 3 1 0 17943 3 4 1 0 17944 3 5 1 0 17945 5 6 1 0 17946M END 17947> <ID> (425) 17948534 17949 17950> <NAME> (425) 179511,3-dichloro-2-propanol 17952 17953> <SOL> (425) 17954-0.11 17955 17956> <SOL_classification> (425) 17957(C) high 17958 17959> <smiles> (425) 17960ClCC(O)CCl 17961 17962$$$$ 179631,1,1-trifluoro-2-propanol 17964 RDKit 2D 17965 17966 7 6 0 0 0 0 0 0 0 0999 V2000 17967 0.2606 0.1503 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 17968 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17969 1.3000 1.9500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 17970 0.2609 1.3502 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 17971 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17972 3.6394 0.5997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17973 2.6000 -1.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17974 1 2 1 0 17975 2 3 1 0 17976 2 4 1 0 17977 2 5 1 0 17978 5 6 1 0 17979 5 7 1 0 17980M END 17981> <ID> (426) 17982535 17983 17984> <NAME> (426) 179851,1,1-trifluoro-2-propanol 17986 17987> <SOL> (426) 179880.3 17989 17990> <SOL_classification> (426) 17991(C) high 17992 17993> <smiles> (426) 17994FC(F)(F)C(O)C 17995 17996$$$$ 179974-chlorophenol 17998 RDKit 2D 17999 18000 8 8 0 0 0 0 0 0 0 0999 V2000 18001 2.3383 -1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18002 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18003 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18004 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18005 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18006 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18007 -2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 18008 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18009 1 2 1 0 18010 2 3 2 0 18011 3 4 1 0 18012 4 5 2 0 18013 5 6 1 0 18014 5 7 1 0 18015 2 8 1 0 18016 8 6 2 0 18017M END 18018> <ID> (427) 18019537 18020 18021> <NAME> (427) 180224-chlorophenol 18023 18024> <SOL> (427) 18025-0.7 18026 18027> <SOL_classification> (427) 18028(C) high 18029 18030> <smiles> (427) 18031Oc(ccc(c1)Cl)c1 18032 18033$$$$ 180343-chlorophenol 18035 RDKit 2D 18036 18037 8 8 0 0 0 0 0 0 0 0999 V2000 18038 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18039 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18040 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18041 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18042 -2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 18043 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18044 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18045 0.0000 -2.7000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18046 1 2 2 0 18047 2 3 1 0 18048 3 4 2 0 18049 4 5 1 0 18050 4 6 1 0 18051 6 7 2 0 18052 7 1 1 0 18053 7 8 1 0 18054M END 18055> <ID> (428) 18056538 18057 18058> <NAME> (428) 180593-chlorophenol 18060 18061> <SOL> (428) 18062-0.7 18063 18064> <SOL_classification> (428) 18065(C) high 18066 18067> <smiles> (428) 18068c1ccc(Cl)cc1O 18069 18070$$$$ 180714-bromophenol 18072 RDKit 2D 18073 18074 8 8 0 0 0 0 0 0 0 0999 V2000 18075 2.3383 -1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18076 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18077 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18078 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18079 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18080 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18081 -2.3383 1.3500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 18082 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18083 1 2 1 0 18084 2 3 2 0 18085 3 4 1 0 18086 4 5 2 0 18087 5 6 1 0 18088 5 7 1 0 18089 2 8 1 0 18090 8 6 2 0 18091M END 18092> <ID> (429) 18093539 18094 18095> <NAME> (429) 180964-bromophenol 18097 18098> <SOL> (429) 18099-1.09 18100 18101> <SOL_classification> (429) 18102(B) medium 18103 18104> <smiles> (429) 18105Oc(ccc(c1)Br)c1 18106 18107$$$$ 181082,4-dichlorophenol 18109 RDKit 2D 18110 18111 9 9 0 0 0 0 0 0 0 0999 V2000 18112 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18113 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18114 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18115 0.0000 2.7000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 18116 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18117 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18118 -2.3383 -1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 18119 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18120 0.0000 -2.7000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18121 1 2 2 0 18122 2 3 1 0 18123 3 4 1 0 18124 3 5 2 0 18125 5 6 1 0 18126 6 7 1 0 18127 6 8 2 0 18128 8 1 1 0 18129 8 9 1 0 18130M END 18131> <ID> (430) 18132540 18133 18134> <NAME> (430) 181352,4-dichlorophenol 18136 18137> <SOL> (430) 18138-1.55 18139 18140> <SOL_classification> (430) 18141(B) medium 18142 18143> <smiles> (430) 18144c1cc(Cl)cc(Cl)c1O 18145 18146$$$$ 181472,4,5-trichlorophenol 18148 RDKit 2D 18149 18150 10 10 0 0 0 0 0 0 0 0999 V2000 18151 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18152 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18153 2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 18154 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18155 0.0000 2.7000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 18156 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18157 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18158 -2.3383 -1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 18159 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18160 0.0000 -2.7000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18161 1 2 2 0 18162 2 3 1 0 18163 2 4 1 0 18164 4 5 1 0 18165 4 6 2 0 18166 6 7 1 0 18167 7 8 1 0 18168 7 9 2 0 18169 9 1 1 0 18170 9 10 1 0 18171M END 18172> <ID> (431) 18173542 18174 18175> <NAME> (431) 181762,4,5-trichlorophenol 18177 18178> <SOL> (431) 18179-2.21 18180 18181> <SOL_classification> (431) 18182(B) medium 18183 18184> <smiles> (431) 18185c1c(Cl)c(Cl)cc(Cl)c1O 18186 18187$$$$ 18188pentachlorophenol 18189 RDKit 2D 18190 18191 12 12 0 0 0 0 0 0 0 0999 V2000 18192 2.3383 -1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18193 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18194 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18195 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18196 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18197 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18198 -2.3383 -1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 18199 -2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 18200 0.0000 2.7000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 18201 2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 18202 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18203 0.0000 -2.7000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 18204 1 2 1 0 18205 2 3 2 0 18206 3 4 1 0 18207 4 5 2 0 18208 5 6 1 0 18209 6 7 1 0 18210 5 8 1 0 18211 4 9 1 0 18212 3 10 1 0 18213 2 11 1 0 18214 11 6 2 0 18215 11 12 1 0 18216M END 18217> <ID> (432) 18218543 18219 18220> <NAME> (432) 18221pentachlorophenol 18222 18223> <SOL> (432) 18224-4.28 18225 18226> <SOL_classification> (432) 18227(A) low 18228 18229> <smiles> (432) 18230Oc(c(c(c(c1Cl)Cl)Cl)Cl)c1Cl 18231 18232$$$$ 182333-methyl-4-chlorophenol 18234 RDKit 2D 18235 18236 9 9 0 0 0 0 0 0 0 0999 V2000 18237 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18238 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18239 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18240 0.0000 2.7000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 18241 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18242 -2.3383 1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18243 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18244 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18245 0.0000 -2.7000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18246 1 2 2 0 18247 2 3 1 0 18248 3 4 1 0 18249 3 5 2 0 18250 5 6 1 0 18251 5 7 1 0 18252 7 8 2 0 18253 8 1 1 0 18254 8 9 1 0 18255M END 18256> <ID> (433) 18257544 18258 18259> <NAME> (433) 182603-methyl-4-chlorophenol 18261 18262> <SOL> (433) 18263-1.57 18264 18265> <SOL_classification> (433) 18266(B) medium 18267 18268> <smiles> (433) 18269c1cc(Cl)c(C)cc1O 18270 18271$$$$ 18272chloroacetic_acid 18273 RDKit 2D 18274 18275 5 4 0 0 0 0 0 0 0 0999 V2000 18276 0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18277 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18278 1.3000 1.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18279 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18280 3.6394 0.5997 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 18281 1 2 2 0 18282 2 3 1 0 18283 2 4 1 0 18284 4 5 1 0 18285M END 18286> <ID> (434) 18287545 18288 18289> <NAME> (434) 18290chloroacetic_acid 18291 18292> <SOL> (434) 182930.93 18294 18295> <SOL_classification> (434) 18296(C) high 18297 18298> <smiles> (434) 18299O=C(O)CCl 18300 18301$$$$ 18302o-chlorobenzoic_acid 18303 RDKit 2D 18304 18305 10 10 0 0 0 0 0 0 0 0999 V2000 18306 2.5956 -2.7031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18307 2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18308 3.6375 -0.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18309 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18310 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18311 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18312 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18313 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18314 2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 18315 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18316 1 2 2 0 18317 2 3 1 0 18318 2 4 1 0 18319 4 5 2 0 18320 5 6 1 0 18321 6 7 2 0 18322 7 8 1 0 18323 5 9 1 0 18324 4 10 1 0 18325 10 8 2 0 18326M END 18327> <ID> (435) 18328547 18329 18330> <NAME> (435) 18331o-chlorobenzoic_acid 18332 18333> <SOL> (435) 18334-1.89 18335 18336> <SOL_classification> (435) 18337(B) medium 18338 18339> <smiles> (435) 18340O=C(O)c(c(ccc1)Cl)c1 18341 18342$$$$ 18343m-chlorobenzoic_acid 18344 RDKit 2D 18345 18346 10 10 0 0 0 0 0 0 0 0999 V2000 18347 2.5956 -2.7031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18348 2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18349 3.6375 -0.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18350 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18351 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18352 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18353 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18354 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18355 -2.3383 -1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 18356 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18357 1 2 2 0 18358 2 3 1 0 18359 2 4 1 0 18360 4 5 2 0 18361 5 6 1 0 18362 6 7 2 0 18363 7 8 1 0 18364 8 9 1 0 18365 4 10 1 0 18366 10 8 2 0 18367M END 18368> <ID> (436) 18369548 18370 18371> <NAME> (436) 18372m-chlorobenzoic_acid 18373 18374> <SOL> (436) 18375-2.59 18376 18377> <SOL_classification> (436) 18378(B) medium 18379 18380> <smiles> (436) 18381O=C(O)c(cccc1Cl)c1 18382 18383$$$$ 18384bis-(2-chloroethyl)_ether 18385 RDKit 2D 18386 18387 7 6 0 0 0 0 0 0 0 0999 V2000 18388 0.2606 0.1503 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 18389 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18390 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18391 3.9000 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18392 5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18393 6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18394 7.5394 0.1503 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 18395 1 2 1 0 18396 2 3 1 0 18397 3 4 1 0 18398 4 5 1 0 18399 5 6 1 0 18400 6 7 1 0 18401M END 18402> <ID> (437) 18403549 18404 18405> <NAME> (437) 18406bis-(2-chloroethyl)_ether 18407 18408> <SOL> (437) 18409-1.12 18410 18411> <SOL_classification> (437) 18412(B) medium 18413 18414> <smiles> (437) 18415ClCCOCCCl 18416 18417$$$$ 18418methoxychlor 18419 RDKit 2D 18420 18421 21 22 0 0 0 0 0 0 0 0999 V2000 18422 2.5956 -2.7031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18423 2.5973 -1.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18424 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18425 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18426 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18427 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18428 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18429 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18430 -2.6003 1.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18431 -3.8990 0.7455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18432 -5.2007 1.4909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18433 -6.4972 0.7364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18434 -6.4920 -0.7636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18435 -7.7876 -1.5212 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18436 -7.7817 -2.7212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18437 -5.1903 -1.5091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18438 -3.8939 -0.7546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18439 -2.6061 2.9986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18440 -3.6472 3.5953 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 18441 -2.6100 4.1985 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 18442 -1.5689 3.6022 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 18443 1 2 1 0 18444 2 3 1 0 18445 3 4 2 0 18446 4 5 1 0 18447 5 6 2 0 18448 6 7 1 0 18449 7 8 2 0 18450 8 3 1 0 18451 6 9 1 0 18452 9 10 1 0 18453 10 11 2 0 18454 11 12 1 0 18455 12 13 2 0 18456 13 14 1 0 18457 14 15 1 0 18458 13 16 1 0 18459 16 17 2 0 18460 17 10 1 0 18461 9 18 1 0 18462 18 19 1 0 18463 18 20 1 0 18464 18 21 1 0 18465M END 18466> <ID> (438) 18467550 18468 18469> <NAME> (438) 18470methoxychlor 18471 18472> <SOL> (438) 18473-6.89 18474 18475> <SOL_classification> (438) 18476(A) low 18477 18478> <smiles> (438) 18479COc1ccc(cc1)C(c2ccc(OC)cc2)C(Cl)(Cl)Cl 18480 18481$$$$ 18482dicamba 18483 RDKit 2D 18484 18485 13 13 0 0 0 0 0 0 0 0999 V2000 18486 2.5956 -2.7031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18487 2.5973 -1.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18488 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18489 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18490 2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 18491 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18492 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18493 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18494 -2.3383 -1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 18495 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18496 0.0031 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18497 -1.0351 -3.6026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18498 1.0432 -3.5993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18499 1 2 1 0 18500 2 3 1 0 18501 3 4 2 0 18502 4 5 1 0 18503 4 6 1 0 18504 6 7 2 0 18505 7 8 1 0 18506 8 9 1 0 18507 8 10 2 0 18508 10 3 1 0 18509 10 11 1 0 18510 11 12 1 0 18511 11 13 2 0 18512M END 18513> <ID> (439) 18514552 18515 18516> <NAME> (439) 18517dicamba 18518 18519> <SOL> (439) 18520-1.7 18521 18522> <SOL_classification> (439) 18523(B) medium 18524 18525> <smiles> (439) 18526COc1c(Cl)ccc(Cl)c1C(O)=O 18527 18528$$$$ 18529triethylamine 18530 RDKit 2D 18531 18532 7 6 0 0 0 0 0 0 0 0999 V2000 18533 0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18534 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18535 2.6000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18536 3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18537 4.9394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18538 2.6031 -1.5008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18539 3.6432 -2.0994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18540 1 2 1 0 18541 2 3 1 0 18542 3 4 1 0 18543 4 5 1 0 18544 3 6 1 0 18545 6 7 1 0 18546M END 18547> <ID> (440) 18548553 18549 18550> <NAME> (440) 18551triethylamine 18552 18553> <SOL> (440) 18554-0.14 18555 18556> <SOL_classification> (440) 18557(C) high 18558 18559> <smiles> (440) 18560CCN(CC)CC 18561 18562$$$$ 18563dipropylamine 18564 RDKit 2D 18565 18566 7 6 0 0 0 0 0 0 0 0999 V2000 18567 0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18568 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18569 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18570 3.9000 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18571 5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18572 6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18573 7.5394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18574 1 2 1 0 18575 2 3 1 0 18576 3 4 1 0 18577 4 5 1 0 18578 5 6 1 0 18579 6 7 1 0 18580M END 18581> <ID> (441) 18582554 18583 18584> <NAME> (441) 18585dipropylamine 18586 18587> <SOL> (441) 18588-0.46 18589 18590> <SOL_classification> (441) 18591(C) high 18592 18593> <smiles> (441) 18594CCCNCCC 18595 18596$$$$ 18597heptylamine 18598 RDKit 2D 18599 18600 8 7 0 0 0 0 0 0 0 0999 V2000 18601 0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18602 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18603 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18604 3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18605 5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18606 6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18607 7.7999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18608 8.8394 0.5997 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18609 1 2 1 0 18610 2 3 1 0 18611 3 4 1 0 18612 4 5 1 0 18613 5 6 1 0 18614 6 7 1 0 18615 7 8 1 0 18616M END 18617> <ID> (442) 18618555 18619 18620> <NAME> (442) 18621heptylamine 18622 18623> <SOL> (442) 18624-1.85 18625 18626> <SOL_classification> (442) 18627(B) medium 18628 18629> <smiles> (442) 18630CCCCCCCN 18631 18632$$$$ 18633trimethylamine 18634 RDKit 2D 18635 18636 4 3 0 0 0 0 0 0 0 0999 V2000 18637 0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18638 1.3000 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18639 2.3394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18640 1.3000 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18641 1 2 1 0 18642 2 3 1 0 18643 2 4 1 0 18644M END 18645> <ID> (443) 18646557 18647 18648> <NAME> (443) 18649trimethylamine 18650 18651> <SOL> (443) 186520.84 18653 18654> <SOL_classification> (443) 18655(C) high 18656 18657> <smiles> (443) 18658CN(C)C 18659 18660$$$$ 18661tripropylamine 18662 RDKit 2D 18663 18664 10 9 0 0 0 0 0 0 0 0999 V2000 18665 0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18666 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18667 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18668 3.9000 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18669 5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18670 6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18671 7.5394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18672 3.9031 2.2508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18673 5.2039 2.9994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18674 5.2063 4.1994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18675 1 2 1 0 18676 2 3 1 0 18677 3 4 1 0 18678 4 5 1 0 18679 5 6 1 0 18680 6 7 1 0 18681 4 8 1 0 18682 8 9 1 0 18683 9 10 1 0 18684M END 18685> <ID> (444) 18686558 18687 18688> <NAME> (444) 18689tripropylamine 18690 18691> <SOL> (444) 18692-2.28 18693 18694> <SOL_classification> (444) 18695(B) medium 18696 18697> <smiles> (444) 18698CCCN(CCC)CCC 18699 18700$$$$ 187012-ethylhexylamine 18702 RDKit 2D 18703 18704 9 8 0 0 0 0 0 0 0 0999 V2000 18705 0.2606 0.1503 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18706 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18707 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18708 3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18709 5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18710 6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18711 7.5394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18712 2.6031 -1.5008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18713 3.6432 -2.0994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18714 1 2 1 0 18715 2 3 1 0 18716 3 4 1 0 18717 4 5 1 0 18718 5 6 1 0 18719 6 7 1 0 18720 3 8 1 0 18721 8 9 1 0 18722M END 18723> <ID> (445) 18724559 18725 18726> <NAME> (445) 187272-ethylhexylamine 18728 18729> <SOL> (445) 18730-1.71 18731 18732> <SOL_classification> (445) 18733(B) medium 18734 18735> <smiles> (445) 18736NCC(CCCC)CC 18737 18738$$$$ 18739n-dibutylamine 18740 RDKit 2D 18741 18742 9 8 0 0 0 0 0 0 0 0999 V2000 18743 0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18744 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18745 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18746 3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18747 5.2000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18748 6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18749 7.7999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18750 9.0999 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18751 10.1394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18752 1 2 1 0 18753 2 3 1 0 18754 3 4 1 0 18755 4 5 1 0 18756 5 6 1 0 18757 6 7 1 0 18758 7 8 1 0 18759 8 9 1 0 18760M END 18761> <ID> (446) 18762560 18763 18764> <NAME> (446) 18765n-dibutylamine 18766 18767> <SOL> (446) 18768-1.44 18769 18770> <SOL_classification> (446) 18771(B) medium 18772 18773> <smiles> (446) 18774CCCCNCCCC 18775 18776$$$$ 18777aniline 18778 RDKit 2D 18779 18780 7 7 0 0 0 0 0 0 0 0999 V2000 18781 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18782 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18783 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18784 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18785 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18786 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18787 0.0000 -2.7000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18788 1 2 2 0 18789 2 3 1 0 18790 3 4 2 0 18791 4 5 1 0 18792 5 6 2 0 18793 6 1 1 0 18794 6 7 1 0 18795M END 18796> <ID> (447) 18797562 18798 18799> <NAME> (447) 18800aniline 18801 18802> <SOL> (447) 18803-0.41 18804 18805> <SOL_classification> (447) 18806(C) high 18807 18808> <smiles> (447) 18809c1ccccc1N 18810 18811$$$$ 188121,2-benzenediamine 18813 RDKit 2D 18814 18815 8 8 0 0 0 0 0 0 0 0999 V2000 18816 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18817 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18818 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18819 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18820 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18821 -2.3383 -1.3500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18822 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18823 0.0000 -2.7000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18824 1 2 2 0 18825 2 3 1 0 18826 3 4 2 0 18827 4 5 1 0 18828 5 6 1 0 18829 5 7 2 0 18830 7 1 1 0 18831 7 8 1 0 18832M END 18833> <ID> (448) 18834563 18835 18836> <NAME> (448) 188371,2-benzenediamine 18838 18839> <SOL> (448) 18840-0.42 18841 18842> <SOL_classification> (448) 18843(C) high 18844 18845> <smiles> (448) 18846c1cccc(N)c1N 18847 18848$$$$ 188491,4-benzenediamine 18850 RDKit 2D 18851 18852 8 8 0 0 0 0 0 0 0 0999 V2000 18853 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18854 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18855 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18856 0.0000 2.7000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18857 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18858 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18859 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18860 0.0000 -2.7000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18861 1 2 2 0 18862 2 3 1 0 18863 3 4 1 0 18864 3 5 2 0 18865 5 6 1 0 18866 6 7 2 0 18867 7 1 1 0 18868 7 8 1 0 18869M END 18870> <ID> (449) 18871564 18872 18873> <NAME> (449) 188741,4-benzenediamine 18875 18876> <SOL> (449) 18877-0.38 18878 18879> <SOL_classification> (449) 18880(C) high 18881 18882> <smiles> (449) 18883c1cc(N)ccc1N 18884 18885$$$$ 188862-methylaniline 18887 RDKit 2D 18888 18889 8 8 0 0 0 0 0 0 0 0999 V2000 18890 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18891 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18892 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18893 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18894 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18895 -2.3383 -1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18896 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18897 0.0000 -2.7000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18898 1 2 2 0 18899 2 3 1 0 18900 3 4 2 0 18901 4 5 1 0 18902 5 6 1 0 18903 5 7 2 0 18904 7 1 1 0 18905 7 8 1 0 18906M END 18907> <ID> (450) 18908565 18909 18910> <NAME> (450) 189112-methylaniline 18912 18913> <SOL> (450) 18914-0.85 18915 18916> <SOL_classification> (450) 18917(C) high 18918 18919> <smiles> (450) 18920c1cccc(C)c1N 18921 18922$$$$ 189234-methylaniline 18924 RDKit 2D 18925 18926 8 8 0 0 0 0 0 0 0 0999 V2000 18927 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18928 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18929 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18930 0.0000 2.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18931 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18932 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18933 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18934 0.0000 -2.7000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18935 1 2 2 0 18936 2 3 1 0 18937 3 4 1 0 18938 3 5 2 0 18939 5 6 1 0 18940 6 7 2 0 18941 7 1 1 0 18942 7 8 1 0 18943M END 18944> <ID> (451) 18945567 18946 18947> <NAME> (451) 189484-methylaniline 18949 18950> <SOL> (451) 18951-1.21 18952 18953> <SOL_classification> (451) 18954(B) medium 18955 18956> <smiles> (451) 18957c1cc(C)ccc1N 18958 18959$$$$ 189603-methylaniline 18961 RDKit 2D 18962 18963 8 8 0 0 0 0 0 0 0 0999 V2000 18964 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18965 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18966 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18967 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18968 -2.3383 1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18969 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18970 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18971 0.0000 -2.7000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18972 1 2 2 0 18973 2 3 1 0 18974 3 4 2 0 18975 4 5 1 0 18976 4 6 1 0 18977 6 7 2 0 18978 7 1 1 0 18979 7 8 1 0 18980M END 18981> <ID> (452) 18982568 18983 18984> <NAME> (452) 189853-methylaniline 18986 18987> <SOL> (452) 18988-0.85 18989 18990> <SOL_classification> (452) 18991(C) high 18992 18993> <smiles> (452) 18994c1ccc(C)cc1N 18995 18996$$$$ 18997benzylamine 18998 RDKit 2D 18999 19000 8 8 0 0 0 0 0 0 0 0999 V2000 19001 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19002 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19003 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19004 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19005 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19006 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19007 0.0031 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19008 1.0432 -3.5993 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19009 1 2 2 0 19010 2 3 1 0 19011 3 4 2 0 19012 4 5 1 0 19013 5 6 2 0 19014 6 1 1 0 19015 6 7 1 0 19016 7 8 1 0 19017M END 19018> <ID> (453) 19019569 19020 19021> <NAME> (453) 19022benzylamine 19023 19024> <SOL> (453) 19025-1.53 19026 19027> <SOL_classification> (453) 19028(B) medium 19029 19030> <smiles> (453) 19031c1ccccc1CN 19032 19033$$$$ 19034N-ethylaniline 19035 RDKit 2D 19036 19037 9 9 0 0 0 0 0 0 0 0999 V2000 19038 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19039 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19040 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19041 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19042 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19043 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19044 0.0031 -3.0008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19045 1.3039 -3.7494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19046 1.3064 -4.9494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19047 1 2 2 0 19048 2 3 1 0 19049 3 4 2 0 19050 4 5 1 0 19051 5 6 2 0 19052 6 1 1 0 19053 6 7 1 0 19054 7 8 1 0 19055 8 9 1 0 19056M END 19057> <ID> (454) 19058570 19059 19060> <NAME> (454) 19061N-ethylaniline 19062 19063> <SOL> (454) 19064-1.7 19065 19066> <SOL_classification> (454) 19067(B) medium 19068 19069> <smiles> (454) 19070c1ccccc1NCC 19071 19072$$$$ 19073N,N-diethylaniline 19074 RDKit 2D 19075 19076 11 11 0 0 0 0 0 0 0 0999 V2000 19077 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19078 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19079 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19080 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19081 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19082 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19083 0.0031 -3.0008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19084 1.3039 -3.7494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19085 1.3064 -4.9494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19086 -1.2938 -3.7562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19087 -1.2900 -4.9562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19088 1 2 2 0 19089 2 3 1 0 19090 3 4 2 0 19091 4 5 1 0 19092 5 6 2 0 19093 6 1 1 0 19094 6 7 1 0 19095 7 8 1 0 19096 8 9 1 0 19097 7 10 1 0 19098 10 11 1 0 19099M END 19100> <ID> (455) 19101572 19102 19103> <NAME> (455) 19104N,N-diethylaniline 19105 19106> <SOL> (455) 19107-3.03 19108 19109> <SOL_classification> (455) 19110(A) low 19111 19112> <smiles> (455) 19113c1ccccc1N(CC)CC 19114 19115$$$$ 19116benzidine 19117 RDKit 2D 19118 19119 14 15 0 0 0 0 0 0 0 0999 V2000 19120 2.3383 -1.3500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19121 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19122 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19123 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19124 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19125 -2.5987 1.5004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19126 -2.6012 3.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19127 -3.9015 3.7484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19128 -5.1993 2.9963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19129 -6.2395 3.5946 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19130 -5.1969 1.4963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19131 -3.8967 0.7484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19132 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19133 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19134 1 2 1 0 19135 2 3 2 0 19136 3 4 1 0 19137 4 5 2 0 19138 5 6 1 0 19139 6 7 2 0 19140 7 8 1 0 19141 8 9 2 0 19142 9 10 1 0 19143 9 11 1 0 19144 6 12 1 0 19145 12 11 2 0 19146 5 13 1 0 19147 2 14 1 0 19148 14 13 2 0 19149M END 19150> <ID> (456) 19151573 19152 19153> <NAME> (456) 19154benzidine 19155 19156> <SOL> (456) 19157-2.7 19158 19159> <SOL_classification> (456) 19160(B) medium 19161 19162> <smiles> (456) 19163Nc(ccc(c(ccc(N)c1)c1)c2)c2 19164 19165$$$$ 19166diphenylamine 19167 RDKit 2D 19168 19169 13 14 0 0 0 0 0 0 0 0999 V2000 19170 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19171 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19172 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19173 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19174 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19175 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19176 0.0031 -3.0008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19177 1.3039 -3.7494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19178 1.3092 -5.2494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19179 2.6108 -5.9949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19180 3.9073 -5.2404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19181 3.9021 -3.7404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19182 2.6004 -2.9949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19183 1 2 2 0 19184 2 3 1 0 19185 3 4 2 0 19186 4 5 1 0 19187 5 6 2 0 19188 6 1 1 0 19189 6 7 1 0 19190 7 8 1 0 19191 8 9 2 0 19192 9 10 1 0 19193 10 11 2 0 19194 11 12 1 0 19195 12 13 2 0 19196 13 8 1 0 19197M END 19198> <ID> (457) 19199574 19200 19201> <NAME> (457) 19202diphenylamine 19203 19204> <SOL> (457) 19205-3.51 19206 19207> <SOL_classification> (457) 19208(A) low 19209 19210> <smiles> (457) 19211c1ccccc1Nc2ccccc2 19212 19213$$$$ 19214di-(p-aminophenyl)methane 19215 RDKit 2D 19216 19217 15 16 0 0 0 0 0 0 0 0999 V2000 19218 2.3383 -1.3500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19219 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19220 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19221 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19222 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19223 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19224 -2.6003 1.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19225 -3.8990 0.7455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19226 -5.2007 1.4909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19227 -6.4972 0.7364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19228 -6.4920 -0.7636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19229 -7.5291 -1.3672 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19230 -5.1903 -1.5091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19231 -3.8939 -0.7546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19232 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19233 1 2 1 0 19234 2 3 2 0 19235 3 4 1 0 19236 4 5 2 0 19237 5 6 1 0 19238 5 7 1 0 19239 7 8 1 0 19240 8 9 2 0 19241 9 10 1 0 19242 10 11 2 0 19243 11 12 1 0 19244 11 13 1 0 19245 8 14 1 0 19246 14 13 2 0 19247 2 15 1 0 19248 15 6 2 0 19249M END 19250> <ID> (458) 19251575 19252 19253> <NAME> (458) 19254di-(p-aminophenyl)methane 19255 19256> <SOL> (458) 19257-2.3 19258 19259> <SOL_classification> (458) 19260(B) medium 19261 19262> <smiles> (458) 19263Nc(ccc(c1)Cc(ccc(N)c2)c2)c1 19264 19265$$$$ 19266phenyl_hydrazine 19267 RDKit 2D 19268 19269 8 8 0 0 0 0 0 0 0 0999 V2000 19270 2.5973 -1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19271 2.5956 -2.7031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19272 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19273 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19274 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19275 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19276 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19277 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19278 1 2 1 0 19279 1 3 1 0 19280 3 4 2 0 19281 4 5 1 0 19282 5 6 2 0 19283 6 7 1 0 19284 3 8 1 0 19285 8 7 2 0 19286M END 19287> <ID> (459) 19288577 19289 19290> <NAME> (459) 19291phenyl_hydrazine 19292 19293> <SOL> (459) 192940.07 19295 19296> <SOL_classification> (459) 19297(C) high 19298 19299> <smiles> (459) 19300N(N)c(cccc1)c1 19301 19302$$$$ 193032,3-dimethylpyridine 19304 RDKit 2D 19305 19306 8 8 0 0 0 0 0 0 0 0999 V2000 19307 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19308 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19309 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19310 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19311 -2.3383 1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19312 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19313 -2.3383 -1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19314 0.0000 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19315 1 2 2 0 19316 2 3 1 0 19317 3 4 2 0 19318 4 5 1 0 19319 4 6 1 0 19320 6 7 1 0 19321 6 8 2 0 19322 8 1 1 0 19323M END 19324> <ID> (460) 19325579 19326 19327> <NAME> (460) 193282,3-dimethylpyridine 19329 19330> <SOL> (460) 193310.38 19332 19333> <SOL_classification> (460) 19334(C) high 19335 19336> <smiles> (460) 19337c1ccc(C)c(C)n1 19338 19339$$$$ 193402,4-dimethylpyridine 19341 RDKit 2D 19342 19343 8 8 0 0 0 0 0 0 0 0999 V2000 19344 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19345 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19346 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19347 0.0000 2.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19348 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19349 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19350 -2.3383 -1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19351 0.0000 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19352 1 2 2 0 19353 2 3 1 0 19354 3 4 1 0 19355 3 5 2 0 19356 5 6 1 0 19357 6 7 1 0 19358 6 8 2 0 19359 8 1 1 0 19360M END 19361> <ID> (461) 19362580 19363 19364> <NAME> (461) 193652,4-dimethylpyridine 19366 19367> <SOL> (461) 193680.38 19369 19370> <SOL_classification> (461) 19371(C) high 19372 19373> <smiles> (461) 19374c1cc(C)cc(C)n1 19375 19376$$$$ 193772,6-dimethylpyridine 19378 RDKit 2D 19379 19380 8 8 0 0 0 0 0 0 0 0999 V2000 19381 2.3383 -1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19382 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19383 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19384 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19385 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19386 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19387 -2.3383 -1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19388 0.0000 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19389 1 2 1 0 19390 2 3 2 0 19391 3 4 1 0 19392 4 5 2 0 19393 5 6 1 0 19394 6 7 1 0 19395 6 8 2 0 19396 8 2 1 0 19397M END 19398> <ID> (462) 19399582 19400 19401> <NAME> (462) 194022,6-dimethylpyridine 19403 19404> <SOL> (462) 194050.45 19406 19407> <SOL_classification> (462) 19408(C) high 19409 19410> <smiles> (462) 19411Cc1cccc(C)n1 19412 19413$$$$ 194143,4-dimethylpyridine 19415 RDKit 2D 19416 19417 8 8 0 0 0 0 0 0 0 0999 V2000 19418 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19419 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19420 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19421 0.0000 2.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19422 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19423 -2.3383 1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19424 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19425 0.0000 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19426 1 2 2 0 19427 2 3 1 0 19428 3 4 1 0 19429 3 5 2 0 19430 5 6 1 0 19431 5 7 1 0 19432 7 8 2 0 19433 8 1 1 0 19434M END 19435> <ID> (463) 19436583 19437 19438> <NAME> (463) 194393,4-dimethylpyridine 19440 19441> <SOL> (463) 194420.36 19443 19444> <SOL_classification> (463) 19445(C) high 19446 19447> <smiles> (463) 19448c1cc(C)c(C)cn1 19449 19450$$$$ 194513,5-dimethylpyridine 19452 RDKit 2D 19453 19454 8 8 0 0 0 0 0 0 0 0999 V2000 19455 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19456 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19457 2.3383 1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19458 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19459 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19460 -2.3383 1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19461 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19462 0.0000 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19463 1 2 2 0 19464 2 3 1 0 19465 2 4 1 0 19466 4 5 2 0 19467 5 6 1 0 19468 5 7 1 0 19469 7 8 2 0 19470 8 1 1 0 19471M END 19472> <ID> (464) 19473584 19474 19475> <NAME> (464) 194763,5-dimethylpyridine 19477 19478> <SOL> (464) 194790.38 19480 19481> <SOL_classification> (464) 19482(C) high 19483 19484> <smiles> (464) 19485c1c(C)cc(C)cn1 19486 19487$$$$ 19488quinoline 19489 RDKit 2D 19490 19491 10 11 0 0 0 0 0 0 0 0999 V2000 19492 1.2964 -1.4973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19493 0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19494 0.0000 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19495 -1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19496 -2.6111 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19497 -2.6111 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19498 1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19499 2.5929 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19500 -1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19501 2.5929 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19502 1 2 2 0 19503 2 3 1 0 19504 3 4 1 0 19505 4 5 2 0 19506 5 6 1 0 19507 3 7 2 0 19508 7 8 1 0 19509 2 9 1 0 19510 9 6 2 0 19511 1 10 1 0 19512 10 8 2 0 19513M END 19514> <ID> (465) 19515585 19516 19517> <NAME> (465) 19518quinoline 19519 19520> <SOL> (465) 19521-1.3 19522 19523> <SOL_classification> (465) 19524(B) medium 19525 19526> <smiles> (465) 19527n(c(c(ccc1)cc2)c1)c2 19528 19529$$$$ 195302,2ﾴ-bipyridine 19531 RDKit 2D 19532 19533 12 13 0 0 0 0 0 0 0 0999 V2000 19534 1.2990 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19535 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19536 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19537 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19538 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19539 2.5987 1.5004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19540 3.8991 0.7525 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19541 5.1969 1.5046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19542 5.1945 3.0046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19543 3.8943 3.7525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19544 2.5964 3.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19545 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19546 1 2 2 0 19547 2 3 1 0 19548 3 4 2 0 19549 4 5 1 0 19550 2 6 1 0 19551 6 7 2 0 19552 7 8 1 0 19553 8 9 2 0 19554 9 10 1 0 19555 6 11 1 0 19556 11 10 2 0 19557 1 12 1 0 19558 12 5 2 0 19559M END 19560> <ID> (466) 19561587 19562 19563> <NAME> (466) 195642,2ﾴ-bipyridine 19565 19566> <SOL> (466) 19567-1.42 19568 19569> <SOL_classification> (466) 19570(B) medium 19571 19572> <smiles> (466) 19573n(c(ccc1)c(nccc2)c2)c1 19574 19575$$$$ 195764,4ﾴ-bipyridine 19577 RDKit 2D 19578 19579 12 13 0 0 0 0 0 0 0 0999 V2000 19580 1.2990 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19581 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19582 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19583 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19584 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19585 -2.5987 1.5004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19586 -2.6012 3.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19587 -3.9015 3.7484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19588 -5.1993 2.9963 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19589 -5.1969 1.4963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19590 -3.8967 0.7484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19591 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19592 1 2 2 0 19593 2 3 1 0 19594 3 4 2 0 19595 4 5 1 0 19596 4 6 1 0 19597 6 7 2 0 19598 7 8 1 0 19599 8 9 2 0 19600 9 10 1 0 19601 6 11 1 0 19602 11 10 2 0 19603 1 12 1 0 19604 12 5 2 0 19605M END 19606> <ID> (467) 19607588 19608 19609> <NAME> (467) 196104,4ﾴ-bipyridine 19611 19612> <SOL> (467) 19613-1.54 19614 19615> <SOL_classification> (467) 19616(B) medium 19617 19618> <smiles> (467) 19619n(ccc(c1)c(ccnc2)c2)c1 19620 19621$$$$ 19622nicotine 19623 RDKit 2D 19624 19625 12 13 0 0 0 0 0 0 0 0999 V2000 19626 1.2990 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19627 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19628 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19629 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19630 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19631 -2.5987 -1.5004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19632 -3.9511 -0.8815 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19633 -4.9530 -1.9978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19634 -4.2010 -3.2957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19635 -4.1955 0.2933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19636 -2.7343 -2.9815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19637 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19638 1 2 2 0 19639 2 3 1 0 19640 3 4 2 0 19641 4 5 1 0 19642 5 6 1 0 19643 6 7 1 0 19644 7 8 1 0 19645 8 9 1 0 19646 7 10 1 0 19647 6 11 1 0 19648 11 9 1 0 19649 1 12 1 0 19650 12 5 2 0 19651M END 19652> <ID> (468) 19653589 19654 19655> <NAME> (468) 19656nicotine 19657 19658> <SOL> (468) 196590.79 19660 19661> <SOL_classification> (468) 19662(C) high 19663 19664> <smiles> (468) 19665n(cccc1C(N(CC2)C)C2)c1 19666 19667$$$$ 19668isoniazid 19669 RDKit 2D 19670 19671 10 10 0 0 0 0 0 0 0 0999 V2000 19672 3.6331 -3.6060 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19673 2.5951 -3.0039 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19674 2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19675 3.6375 -0.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19676 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19677 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19678 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19679 -1.2990 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19680 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19681 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19682 1 2 1 0 19683 2 3 1 0 19684 3 4 2 0 19685 3 5 1 0 19686 5 6 2 0 19687 6 7 1 0 19688 7 8 2 0 19689 8 9 1 0 19690 9 10 2 0 19691 10 5 1 0 19692M END 19693> <ID> (469) 19694590 19695 19696> <NAME> (469) 19697isoniazid 19698 19699> <SOL> (469) 197000.01 19701 19702> <SOL_classification> (469) 19703(C) high 19704 19705> <smiles> (469) 19706NNC(=O)c1ccncc1 19707 19708$$$$ 19709nicotinamide 19710 RDKit 2D 19711 19712 9 9 0 0 0 0 0 0 0 0999 V2000 19713 2.5956 -2.7031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19714 2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19715 3.6375 -0.9049 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19716 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19717 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19718 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19719 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19720 -1.2990 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19721 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19722 1 2 2 0 19723 2 3 1 0 19724 2 4 1 0 19725 4 5 2 0 19726 5 6 1 0 19727 6 7 2 0 19728 7 8 1 0 19729 4 9 1 0 19730 9 8 2 0 19731M END 19732> <ID> (470) 19733592 19734 19735> <NAME> (470) 19736nicotinamide 19737 19738> <SOL> (470) 197390.61 19740 19741> <SOL_classification> (470) 19742(C) high 19743 19744> <smiles> (470) 19745O=C(N)c(cccn1)c1 19746 19747$$$$ 197483-pyridinemethanol 19749 RDKit 2D 19750 19751 8 8 0 0 0 0 0 0 0 0999 V2000 19752 1.2990 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19753 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19754 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19755 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19756 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19757 -2.5972 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19758 -2.5955 -2.7031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19759 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19760 1 2 2 0 19761 2 3 1 0 19762 3 4 2 0 19763 4 5 1 0 19764 5 6 1 0 19765 6 7 1 0 19766 1 8 1 0 19767 8 5 2 0 19768M END 19769> <ID> (471) 19770593 19771 19772> <NAME> (471) 197733-pyridinemethanol 19774 19775> <SOL> (471) 197760.96 19777 19778> <SOL_classification> (471) 19779(C) high 19780 19781> <smiles> (471) 19782n(cccc1CO)c1 19783 19784$$$$ 197852-pyrazinecarboxamide 19786 RDKit 2D 19787 19788 9 9 0 0 0 0 0 0 0 0999 V2000 19789 2.5956 -2.7031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19790 2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19791 3.6375 -0.9049 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19792 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19793 1.2990 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19794 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19795 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19796 -1.2990 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19797 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19798 1 2 2 0 19799 2 3 1 0 19800 2 4 1 0 19801 4 5 2 0 19802 5 6 1 0 19803 6 7 2 0 19804 7 8 1 0 19805 4 9 1 0 19806 9 8 2 0 19807M END 19808> <ID> (472) 19809594 19810 19811> <NAME> (472) 198122-pyrazinecarboxamide 19813 19814> <SOL> (472) 19815-0.91 19816 19817> <SOL_classification> (472) 19818(C) high 19819 19820> <smiles> (472) 19821O=C(N)c(nccn1)c1 19822 19823$$$$ 19824pyrimidine 19825 RDKit 2D 19826 19827 6 6 0 0 0 0 0 0 0 0999 V2000 19828 1.2990 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19829 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19830 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19831 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19832 -1.2990 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19833 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19834 1 2 2 0 19835 2 3 1 0 19836 3 4 2 0 19837 4 5 1 0 19838 1 6 1 0 19839 6 5 2 0 19840M END 19841> <ID> (473) 19842595 19843 19844> <NAME> (473) 19845pyrimidine 19846 19847> <SOL> (473) 198481.1 19849 19850> <SOL_classification> (473) 19851(C) high 19852 19853> <smiles> (473) 19854n(cccn1)c1 19855 19856$$$$ 198573-methylindole 19858 RDKit 2D 19859 19860 10 11 0 0 0 0 0 0 0 0999 V2000 19861 -2.3155 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19862 -2.3155 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19863 -1.0028 -1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19864 0.2917 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19865 1.7138 -1.2033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19866 2.0907 -2.3426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19867 2.5889 0.0182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19868 1.7138 1.2033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19869 0.2917 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19870 -1.0028 1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19871 1 2 2 0 19872 2 3 1 0 19873 3 4 2 0 19874 4 5 1 0 19875 5 6 1 0 19876 5 7 2 0 19877 7 8 1 0 19878 8 9 1 0 19879 9 4 1 0 19880 9 10 2 0 19881 10 1 1 0 19882M END 19883> <ID> (474) 19884597 19885 19886> <NAME> (474) 198873-methylindole 19888 19889> <SOL> (474) 19890-2.42 19891 19892> <SOL_classification> (474) 19893(B) medium 19894 19895> <smiles> (474) 19896c1ccc2c(C)cn(H)c2c1 19897 19898$$$$ 19899benzo(f)quinoline 19900 RDKit 2D 19901 19902 14 16 0 0 0 0 0 0 0 0999 V2000 19903 -3.4277 -1.5498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19904 -3.4277 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19905 -2.1332 0.6928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19906 -0.8205 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19907 -0.8205 -1.5498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19908 -2.1332 -2.2973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19909 0.4558 -2.2973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19910 1.7503 -1.5498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19911 1.7503 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19912 3.0631 0.6928 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19913 3.0631 2.1879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19914 1.7503 2.9537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19915 0.4558 2.1879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19916 0.4558 0.6928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19917 1 2 2 0 19918 2 3 1 0 19919 3 4 2 0 19920 4 5 1 0 19921 5 6 2 0 19922 6 1 1 0 19923 5 7 1 0 19924 7 8 2 0 19925 8 9 1 0 19926 9 10 2 0 19927 10 11 1 0 19928 11 12 2 0 19929 12 13 1 0 19930 13 14 2 0 19931 14 4 1 0 19932 14 9 1 0 19933M END 19934> <ID> (475) 19935598 19936 19937> <NAME> (475) 19938benzo(f)quinoline 19939 19940> <SOL> (475) 19941-3.36 19942 19943> <SOL_classification> (475) 19944(A) low 19945 19946> <smiles> (475) 19947c1ccc2c(c1)ccc3ncccc23 19948 19949$$$$ 19950benzotriazole 19951 RDKit 2D 19952 19953 9 10 0 0 0 0 0 0 0 0999 V2000 19954 -2.3155 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19955 -2.3155 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19956 -1.0028 -1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19957 0.2917 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19958 1.7138 -1.2033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19959 2.5889 0.0182 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19960 1.7138 1.2033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19961 0.2917 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19962 -1.0028 1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19963 1 2 2 0 19964 2 3 1 0 19965 3 4 2 0 19966 4 5 1 0 19967 5 6 1 0 19968 6 7 2 0 19969 7 8 1 0 19970 8 4 1 0 19971 8 9 2 0 19972 9 1 1 0 19973M END 19974> <ID> (476) 19975599 19976 19977> <NAME> (476) 19978benzotriazole 19979 19980> <SOL> (476) 19981-0.78 19982 19983> <SOL_classification> (476) 19984(C) high 19985 19986> <smiles> (476) 19987c1ccc2n(H)nnc2c1 19988 19989$$$$ 19990benzothiazole 19991 RDKit 2D 19992 19993 9 10 0 0 0 0 0 0 0 0999 V2000 19994 -2.3155 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19995 -2.3155 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19996 -1.0028 -1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19997 0.2917 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19998 1.7138 -1.2033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19999 2.5889 0.0182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20000 1.7138 1.2033 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 20001 0.2917 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20002 -1.0028 1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20003 1 2 2 0 20004 2 3 1 0 20005 3 4 2 0 20006 4 5 1 0 20007 5 6 2 0 20008 6 7 1 0 20009 7 8 1 0 20010 8 4 1 0 20011 8 9 2 0 20012 9 1 1 0 20013M END 20014> <ID> (477) 20015600 20016 20017> <NAME> (477) 20018benzothiazole 20019 20020> <SOL> (477) 20021-1.5 20022 20023> <SOL_classification> (477) 20024(B) medium 20025 20026> <smiles> (477) 20027c1ccc2ncsc2c1 20028 20029$$$$ 20030thiophene 20031 RDKit 2D 20032 20033 5 5 0 0 0 0 0 0 0 0999 V2000 20034 0.7500 -1.0323 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 20035 1.2135 0.3943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20036 0.0000 1.2760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20037 -1.2135 0.3943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20038 -0.7500 -1.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20039 1 2 1 0 20040 2 3 2 0 20041 3 4 1 0 20042 4 5 2 0 20043 5 1 1 0 20044M END 20045> <ID> (478) 20046602 20047 20048> <NAME> (478) 20049thiophene 20050 20051> <SOL> (478) 20052-1.45 20053 20054> <SOL_classification> (478) 20055(B) medium 20056 20057> <smiles> (478) 20058s1cccc1 20059 20060$$$$ 20061biquinoline 20062 RDKit 2D 20063 20064 20 23 0 0 0 0 0 0 0 0999 V2000 20065 1.2964 -1.4973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20066 0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20067 0.0000 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20068 -1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20069 -2.6111 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20070 -2.6111 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20071 1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20072 2.5929 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20073 -1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20074 2.5929 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20075 3.8926 -1.4990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20076 5.2063 -0.7512 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20077 6.5024 -1.5004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20078 6.5018 -2.9976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20079 7.7979 -3.7468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20080 9.0946 -2.9987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20081 9.0953 -1.5015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20082 5.2050 -3.7457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20083 7.7992 -0.7523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20084 3.8907 -2.9965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20085 1 2 2 0 20086 2 3 1 0 20087 3 4 1 0 20088 4 5 2 0 20089 5 6 1 0 20090 3 7 2 0 20091 7 8 1 0 20092 2 9 1 0 20093 9 6 2 0 20094 1 10 1 0 20095 10 8 2 0 20096 10 11 1 0 20097 11 12 2 0 20098 12 13 1 0 20099 13 14 2 0 20100 14 15 1 0 20101 15 16 2 0 20102 16 17 1 0 20103 14 18 1 0 20104 13 19 1 0 20105 19 17 2 0 20106 11 20 1 0 20107 20 18 2 0 20108M END 20109> <ID> (479) 20110603 20111 20112> <NAME> (479) 20113biquinoline 20114 20115> <SOL> (479) 20116-5.4 20117 20118> <SOL_classification> (479) 20119(A) low 20120 20121> <smiles> (479) 20122n(c(c(ccc1)cc2)c1)c2c(nc(c(ccc3)c4)c3)c4 20123 20124$$$$ 20125indole 20126 RDKit 2D 20127 20128 9 10 0 0 0 0 0 0 0 0999 V2000 20129 -2.3155 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20130 -2.3155 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20131 -1.0028 -1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20132 0.2917 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20133 1.7138 -1.2033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20134 2.5889 0.0182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20135 1.7138 1.2033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20136 0.2917 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20137 -1.0028 1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20138 1 2 2 0 20139 2 3 1 0 20140 3 4 2 0 20141 4 5 1 0 20142 5 6 2 0 20143 6 7 1 0 20144 7 8 1 0 20145 8 4 1 0 20146 8 9 2 0 20147 9 1 1 0 20148M END 20149> <ID> (480) 20150604 20151 20152> <NAME> (480) 20153indole 20154 20155> <SOL> (480) 20156-1.52 20157 20158> <SOL_classification> (480) 20159(B) medium 20160 20161> <smiles> (480) 20162c1ccc2ccn(H)c2c1 20163 20164$$$$ 201658-quinolinol 20166 RDKit 2D 20167 20168 11 12 0 0 0 0 0 0 0 0999 V2000 20169 1.2964 -1.4973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20170 0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20171 0.0000 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20172 -1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20173 -2.6111 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20174 -2.6111 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20175 1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20176 2.5929 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20177 -1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20178 -1.2928 -2.6973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20179 2.5929 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20180 1 2 2 0 20181 2 3 1 0 20182 3 4 1 0 20183 4 5 2 0 20184 5 6 1 0 20185 3 7 2 0 20186 7 8 1 0 20187 2 9 1 0 20188 9 6 2 0 20189 9 10 1 0 20190 1 11 1 0 20191 11 8 2 0 20192M END 20193> <ID> (481) 20194605 20195 20196> <NAME> (481) 201978-quinolinol 20198 20199> <SOL> (481) 20200-2.42 20201 20202> <SOL_classification> (481) 20203(B) medium 20204 20205> <smiles> (481) 20206n(c(c(ccc1)cc2)c1O)c2 20207 20208$$$$ 20209indazole 20210 RDKit 2D 20211 20212 9 10 0 0 0 0 0 0 0 0999 V2000 20213 -2.3155 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20214 -2.3155 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20215 -1.0028 -1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20216 0.2917 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20217 1.7138 -1.2033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20218 2.5889 0.0182 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20219 1.7138 1.2033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20220 0.2917 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20221 -1.0028 1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20222 1 2 2 0 20223 2 3 1 0 20224 3 4 2 0 20225 4 5 1 0 20226 5 6 1 0 20227 6 7 2 0 20228 7 8 1 0 20229 8 4 1 0 20230 8 9 2 0 20231 9 1 1 0 20232M END 20233> <ID> (482) 20234607 20235 20236> <NAME> (482) 20237indazole 20238 20239> <SOL> (482) 20240-2.16 20241 20242> <SOL_classification> (482) 20243(B) medium 20244 20245> <smiles> (482) 20246c2ccc1nncc1c2 20247 20248$$$$ 20249benzoxazole 20250 RDKit 2D 20251 20252 9 10 0 0 0 0 0 0 0 0999 V2000 20253 1.7138 -1.2033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20254 0.2917 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20255 0.2917 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20256 1.7138 1.2033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20257 -1.0028 1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20258 -2.3155 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20259 -2.3155 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20260 -1.0028 -1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20261 2.5889 0.0182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20262 1 2 1 0 20263 2 3 2 0 20264 3 4 1 0 20265 3 5 1 0 20266 5 6 2 0 20267 6 7 1 0 20268 2 8 1 0 20269 8 7 2 0 20270 1 9 1 0 20271 9 4 2 0 20272M END 20273> <ID> (483) 20274608 20275 20276> <NAME> (483) 20277benzoxazole 20278 20279> <SOL> (483) 20280-1.16 20281 20282> <SOL_classification> (483) 20283(B) medium 20284 20285> <smiles> (483) 20286o(c(c(n1)ccc2)c2)c1 20287 20288$$$$ 20289pyridazine 20290 RDKit 2D 20291 20292 6 6 0 0 0 0 0 0 0 0999 V2000 20293 1.2990 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20294 1.2990 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20295 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20296 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20297 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20298 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20299 1 2 2 0 20300 2 3 1 0 20301 3 4 2 0 20302 4 5 1 0 20303 1 6 1 0 20304 6 5 2 0 20305M END 20306> <ID> (484) 20307609 20308 20309> <NAME> (484) 20310pyridazine 20311 20312> <SOL> (484) 203131.1 20314 20315> <SOL_classification> (484) 20316(C) high 20317 20318> <smiles> (484) 20319n(nccc1)c1 20320 20321$$$$ 203225-hydroxyquinoline 20323 RDKit 2D 20324 20325 11 12 0 0 0 0 0 0 0 0999 V2000 20326 -2.6111 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20327 -1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20328 0.0000 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20329 1.2964 1.4973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20330 2.5929 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20331 2.5929 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20332 1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20333 0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20334 -1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20335 -1.2928 -2.6973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20336 -2.6111 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20337 1 2 2 0 20338 2 3 1 0 20339 3 4 2 0 20340 4 5 1 0 20341 5 6 2 0 20342 6 7 1 0 20343 7 8 2 0 20344 8 3 1 0 20345 8 9 1 0 20346 9 10 1 0 20347 9 11 2 0 20348 11 1 1 0 20349M END 20350> <ID> (485) 20351610 20352 20353> <NAME> (485) 203545-hydroxyquinoline 20355 20356> <SOL> (485) 20357-2.54 20358 20359> <SOL_classification> (485) 20360(B) medium 20361 20362> <smiles> (485) 20363c1cc2ncccc2c(O)c1 20364 20365$$$$ 203662-methylbenzimidazole 20367 RDKit 2D 20368 20369 10 11 0 0 0 0 0 0 0 0999 V2000 20370 1.7138 -1.2033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20371 0.2917 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20372 0.2917 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20373 1.7138 1.2033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20374 -1.0028 1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20375 -2.3155 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20376 -2.3155 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20377 -1.0028 -1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20378 2.5889 0.0182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20379 3.7889 0.0269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20380 1 2 1 0 20381 2 3 2 0 20382 3 4 1 0 20383 3 5 1 0 20384 5 6 2 0 20385 6 7 1 0 20386 2 8 1 0 20387 8 7 2 0 20388 1 9 2 3 20389 9 4 1 0 20390 9 10 1 0 20391M END 20392> <ID> (486) 20393612 20394 20395> <NAME> (486) 203962-methylbenzimidazole 20397 20398> <SOL> (486) 20399-1.96 20400 20401> <SOL_classification> (486) 20402(B) medium 20403 20404> <smiles> (486) 20405N(c(c(N1(H))ccc2)c2)=C1C 20406 20407$$$$ 204083-methylthiophene 20409 RDKit 2D 20410 20411 6 6 0 0 0 0 0 0 0 0999 V2000 20412 0.7500 -1.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20413 1.4553 -2.0031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20414 1.2135 0.3943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20415 0.0000 1.2760 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 20416 -1.2135 0.3943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20417 -0.7500 -1.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20418 1 2 1 0 20419 1 3 2 3 20420 3 4 1 0 20421 4 5 1 0 20422 5 6 2 3 20423 6 1 1 0 20424M END 20425> <ID> (487) 20426613 20427 20428> <NAME> (487) 204293-methylthiophene 20430 20431> <SOL> (487) 20432-2.39 20433 20434> <SOL_classification> (487) 20435(B) medium 20436 20437> <smiles> (487) 20438C1(C)=CSC=C1 20439 20440$$$$ 204412-ethylthiophene 20442 RDKit 2D 20443 20444 7 7 0 0 0 0 0 0 0 0999 V2000 20445 0.7500 -1.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20446 1.2135 0.3943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20447 0.0000 1.2760 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 20448 -1.2135 0.3943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20449 -2.6394 0.8543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20450 -3.5300 0.0501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20451 -0.7500 -1.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20452 1 2 2 3 20453 2 3 1 0 20454 3 4 1 0 20455 4 5 1 0 20456 5 6 1 0 20457 4 7 2 3 20458 7 1 1 0 20459M END 20460> <ID> (488) 20461614 20462 20463> <NAME> (488) 204642-ethylthiophene 20465 20466> <SOL> (488) 20467-2.59 20468 20469> <SOL_classification> (488) 20470(B) medium 20471 20472> <smiles> (488) 20473C1=CSC(CC)=C1 20474 20475$$$$ 204763-hydroxy-5-methylisoxazole 20477 RDKit 2D 20478 20479 7 7 0 0 0 0 0 0 0 0999 V2000 20480 1.4553 -2.0031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20481 0.7500 -1.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20482 1.2135 0.3943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20483 0.0000 1.2760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20484 0.0000 2.4760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20485 -1.2135 0.3943 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20486 -0.7500 -1.0323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20487 1 2 1 0 20488 2 3 2 0 20489 3 4 1 0 20490 4 5 1 0 20491 4 6 2 0 20492 6 7 1 0 20493 7 2 1 0 20494M END 20495> <ID> (489) 20496615 20497 20498> <NAME> (489) 204993-hydroxy-5-methylisoxazole 20500 20501> <SOL> (489) 20502-0.07 20503 20504> <SOL_classification> (489) 20505(C) high 20506 20507> <smiles> (489) 20508Cc1cc(O)no1 20509 20510$$$$ 20511phenylbutazone 20512 RDKit 2D 20513 20514 23 25 0 0 0 0 0 0 0 0999 V2000 20515 6.1467 -1.8743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20516 4.9531 -1.9978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20517 3.9511 -0.8815 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20518 2.5987 -1.5004 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20519 2.7343 -2.9815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20520 1.8365 -3.7777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20521 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20522 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20523 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20524 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20525 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20526 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20527 4.2568 0.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20528 3.2235 1.6679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20529 3.6446 3.1076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20530 5.1019 3.4627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20531 6.1382 2.3782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20532 5.7171 0.9385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20533 4.2010 -3.2956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20534 4.8054 -4.6666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20535 3.9195 -5.8781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20536 4.5250 -7.2514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20537 3.8167 -8.2201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20538 1 2 2 0 20539 2 3 1 0 20540 3 4 1 0 20541 4 5 1 0 20542 5 6 2 0 20543 4 7 1 0 20544 7 8 2 0 20545 8 9 1 0 20546 9 10 2 0 20547 10 11 1 0 20548 7 12 1 0 20549 12 11 2 0 20550 3 13 1 0 20551 13 14 2 0 20552 14 15 1 0 20553 15 16 2 0 20554 16 17 1 0 20555 13 18 1 0 20556 18 17 2 0 20557 2 19 1 0 20558 19 5 1 0 20559 19 20 1 0 20560 20 21 1 0 20561 21 22 1 0 20562 22 23 1 0 20563M END 20564> <ID> (490) 20565617 20566 20567> <NAME> (490) 20568phenylbutazone 20569 20570> <SOL> (490) 20571-3.81 20572 20573> <SOL_classification> (490) 20574(A) low 20575 20576> <smiles> (490) 20577O=C(N(N(C1=O)c(cccc2)c2)c(cccc3)c3)C1CCCC 20578 20579$$$$ 20580cocaine 20581 RDKit 2D 20582 20583 22 24 0 0 0 0 0 0 0 0999 V2000 20584 3.9179 2.3339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20585 2.9782 1.5876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20586 1.5819 2.1379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20587 1.4051 3.3248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20588 0.4113 1.2071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20589 0.7421 0.0626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20590 -0.4292 -0.1073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20591 -1.5915 0.5722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20592 -2.9059 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20593 -2.2889 1.3322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20594 -0.7689 1.8776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20595 -1.0551 3.3082 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20596 -1.0551 4.5082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20597 1.9919 -0.7446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20598 1.9180 -2.2436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20599 0.8504 -2.7914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20600 3.1788 -3.0579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20601 3.1071 -4.5562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20602 4.3688 -5.3675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20603 5.7022 -4.6804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20604 5.7740 -3.1821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20605 4.5123 -2.3709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20606 1 2 1 0 20607 2 3 1 0 20608 3 4 2 0 20609 3 5 1 0 20610 5 6 1 0 20611 6 7 1 0 20612 7 8 1 0 20613 8 9 1 0 20614 9 10 1 0 20615 10 11 1 0 20616 11 5 1 0 20617 11 12 1 0 20618 12 8 1 0 20619 12 13 1 0 20620 6 14 1 0 20621 14 15 1 0 20622 15 16 2 0 20623 15 17 1 0 20624 17 18 2 0 20625 18 19 1 0 20626 19 20 2 0 20627 20 21 1 0 20628 21 22 2 0 20629 22 17 1 0 20630M END 20631> <ID> (491) 20632618 20633 20634> <NAME> (491) 20635cocaine 20636 20637> <SOL> (491) 20638-2.23 20639 20640> <SOL_classification> (491) 20641(B) medium 20642 20643> <smiles> (491) 20644COC(=O)C1C(CC2CCC1N2C)OC(=O)c3ccccc3 20645 20646$$$$ 20647imipramine 20648 RDKit 2D 20649 20650 21 23 0 0 0 0 0 0 0 0999 V2000 20651 -1.7867 -7.0489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20652 -1.7739 -5.8489 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20653 -2.8069 -5.2383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20654 -0.4668 -5.1115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20655 -0.4509 -3.6108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20656 0.8563 -2.8734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20657 0.8722 -1.3706 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20658 2.2272 -0.7320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20659 3.3486 -1.7444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20660 4.7970 -1.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20661 5.1241 0.0934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20662 4.0183 1.1214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20663 2.5854 0.7009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20664 1.6509 1.9313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20665 0.1246 1.9313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20666 -0.7943 0.7632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20667 -2.2272 1.1993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20668 -3.3330 0.1557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20669 -3.0215 -1.2460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20670 -1.5730 -1.7444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20671 -0.4672 -0.7164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20672 1 2 1 0 20673 2 3 1 0 20674 2 4 1 0 20675 4 5 1 0 20676 5 6 1 0 20677 6 7 1 0 20678 7 8 1 0 20679 8 9 2 0 20680 9 10 1 0 20681 10 11 2 0 20682 11 12 1 0 20683 12 13 2 0 20684 13 8 1 0 20685 13 14 1 0 20686 14 15 1 0 20687 15 16 1 0 20688 16 17 2 0 20689 17 18 1 0 20690 18 19 2 0 20691 19 20 1 0 20692 20 21 2 0 20693 21 7 1 0 20694 21 16 1 0 20695M END 20696> <ID> (492) 20697619 20698 20699> <NAME> (492) 20700imipramine 20701 20702> <SOL> (492) 20703-4.19 20704 20705> <SOL_classification> (492) 20706(A) low 20707 20708> <smiles> (492) 20709CN(C)CCCN2c1ccccc1CCc3ccccc23 20710 20711$$$$ 20712chlorpromazine 20713 RDKit 2D 20714 20715 21 23 0 0 0 0 0 0 0 0999 V2000 20716 2.6443 7.1832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20717 2.6346 5.9832 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20718 3.6692 5.3752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20719 1.3293 5.2425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20720 1.3173 3.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20721 0.0120 3.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20722 0.0000 1.5002 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20723 -1.2989 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20724 -2.5978 1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20725 -3.8968 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20726 -3.8968 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20727 -2.5978 -1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20728 -1.2989 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20729 0.0000 -1.5002 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 20730 1.2806 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20731 2.5978 -1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20732 3.8968 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20733 3.8968 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20734 4.9360 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 20735 2.5978 1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20736 1.2806 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20737 1 2 1 0 20738 2 3 1 0 20739 2 4 1 0 20740 4 5 1 0 20741 5 6 1 0 20742 6 7 1 0 20743 7 8 1 0 20744 8 9 2 0 20745 9 10 1 0 20746 10 11 2 0 20747 11 12 1 0 20748 12 13 2 0 20749 13 8 1 0 20750 13 14 1 0 20751 14 15 1 0 20752 15 16 2 0 20753 16 17 1 0 20754 17 18 2 0 20755 18 19 1 0 20756 18 20 1 0 20757 20 21 2 0 20758 21 7 1 0 20759 21 15 1 0 20760M END 20761> <ID> (493) 20762620 20763 20764> <NAME> (493) 20765chlorpromazine 20766 20767> <SOL> (493) 20768-5.01 20769 20770> <SOL_classification> (493) 20771(A) low 20772 20773> <smiles> (493) 20774CN(C)CCCN2c1ccccc1Sc3ccc(Cl)cc23 20775 20776$$$$ 20777cyclobarbital 20778 RDKit 2D 20779 20780 17 18 0 0 0 0 0 0 0 0999 V2000 20781 3.1611 0.6704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20782 2.7502 -0.4571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20783 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20784 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20785 2.3383 1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20786 0.0000 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20787 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20788 -2.3383 1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20789 -1.2990 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20790 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20791 0.0000 -2.7000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20792 1.7713 -2.1535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20793 3.2417 -2.4501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20794 3.7200 -3.8718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20795 2.7279 -4.9969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20796 1.2576 -4.7003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20797 0.7792 -3.2786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20798 1 2 1 0 20799 2 3 1 0 20800 3 4 1 0 20801 4 5 2 0 20802 4 6 1 0 20803 6 7 1 0 20804 7 8 2 0 20805 7 9 1 0 20806 9 10 1 0 20807 10 3 1 0 20808 10 11 2 0 20809 3 12 1 0 20810 12 13 2 3 20811 13 14 1 0 20812 14 15 1 0 20813 15 16 1 0 20814 16 17 1 0 20815 17 12 1 0 20816M END 20817> <ID> (494) 20818622 20819 20820> <NAME> (494) 20821cyclobarbital 20822 20823> <SOL> (494) 20824-2.17 20825 20826> <SOL_classification> (494) 20827(B) medium 20828 20829> <smiles> (494) 20830CCC1(C(=O)NC(=O)NC1=O)C2=CCCCC2 20831 20832$$$$ 20833allobarbital 20834 RDKit 2D 20835 20836 15 15 0 0 0 0 0 0 0 0999 V2000 20837 4.9065 -0.0131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20838 3.8979 -0.6634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20839 2.5625 0.0216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20840 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20841 1.2628 -2.2303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20842 2.5238 -3.0442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20843 2.4651 -4.2428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20844 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20845 2.3383 1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20846 0.0000 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20847 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20848 -2.3383 1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20849 -1.2990 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20850 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20851 0.0000 -2.7000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20852 1 2 2 0 20853 2 3 1 0 20854 3 4 1 0 20855 4 5 1 0 20856 5 6 1 0 20857 6 7 2 0 20858 4 8 1 0 20859 8 9 2 0 20860 8 10 1 0 20861 10 11 1 0 20862 11 12 2 0 20863 11 13 1 0 20864 13 14 1 0 20865 14 4 1 0 20866 14 15 2 0 20867M END 20868> <ID> (495) 20869623 20870 20871> <NAME> (495) 20872allobarbital 20873 20874> <SOL> (495) 20875-2.06 20876 20877> <SOL_classification> (495) 20878(B) medium 20879 20880> <smiles> (495) 20881C=CCC1(CC=C)C(=O)NC(=O)NC1=O 20882 20883$$$$ 20884pencillamine 20885 RDKit 2D 20886 20887 9 8 0 0 0 0 0 0 0 0999 V2000 20888 1.3000 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20889 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20890 0.2609 1.3502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20891 0.2606 0.1503 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 20892 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20893 2.6000 -1.2000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20894 3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20895 3.9000 1.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20896 4.9394 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20897 1 2 1 0 20898 2 3 1 0 20899 2 4 1 0 20900 2 5 1 0 20901 5 6 1 0 20902 5 7 1 0 20903 7 8 1 0 20904 7 9 2 0 20905M END 20906> <ID> (496) 20907624 20908 20909> <NAME> (496) 20910pencillamine 20911 20912> <SOL> (496) 20913-0.13 20914 20915> <SOL_classification> (496) 20916(C) high 20917 20918> <smiles> (496) 20919CC(C)(S)C(N)C(O)=O 20920 20921$$$$ 20922haloperidol 20923 RDKit 2D 20924 20925 26 28 0 0 0 0 0 0 0 0999 V2000 20926 2.3238 -0.1256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20927 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20928 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20929 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20930 -1.2990 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20931 -2.6003 1.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20932 -3.8990 0.7455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20933 -5.2003 1.4932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20934 -6.4990 0.7409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20935 -6.4969 -0.4591 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20936 -7.8003 1.4887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20937 -9.0994 0.7387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20938 -10.3984 1.4886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20939 -10.3985 2.9886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20940 -11.4377 3.5886 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 20941 -9.0995 3.7387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20942 -7.8004 2.9887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20943 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20944 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20945 1.2643 -2.2302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20946 2.5453 -3.0105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20947 2.5101 -4.5101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20948 1.1938 -5.2294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20949 1.1656 -6.4291 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 20950 -0.0872 -4.4491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20951 -0.0520 -2.9495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20952 1 2 1 0 20953 2 3 1 0 20954 3 4 1 0 20955 4 5 1 0 20956 5 6 1 0 20957 6 7 1 0 20958 7 8 1 0 20959 8 9 1 0 20960 9 10 2 0 20961 9 11 1 0 20962 11 12 2 0 20963 12 13 1 0 20964 13 14 2 0 20965 14 15 1 0 20966 14 16 1 0 20967 16 17 2 0 20968 17 11 1 0 20969 5 18 1 0 20970 18 19 1 0 20971 19 2 1 0 20972 2 20 1 0 20973 20 21 2 0 20974 21 22 1 0 20975 22 23 2 0 20976 23 24 1 0 20977 23 25 1 0 20978 25 26 2 0 20979 26 20 1 0 20980M END 20981> <ID> (497) 20982625 20983 20984> <NAME> (497) 20985haloperidol 20986 20987> <SOL> (497) 20988-4.43 20989 20990> <SOL_classification> (497) 20991(A) low 20992 20993> <smiles> (497) 20994OC2(CCN(CCCC(=O)c1ccc(F)cc1)CC2)c3ccc(Cl)cc3 20995 20996$$$$ 20997hexabarital 20998 RDKit 2D 20999 21000 17 18 0 0 0 0 0 0 0 0999 V2000 21001 2.3383 -1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21002 1.2990 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21003 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21004 2.3383 1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21005 0.0000 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21006 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21007 -2.3383 1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21008 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21009 -2.3238 -0.1256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21010 -1.7726 -2.1528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21011 -3.2433 -2.4480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21012 -3.7231 -3.8692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21013 -2.7322 -4.9953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21014 -1.2615 -4.7002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21015 -0.7817 -3.2789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21016 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21017 0.0000 -2.7000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21018 1 2 1 0 21019 2 3 1 0 21020 3 4 2 0 21021 3 5 1 0 21022 5 6 1 0 21023 6 7 2 0 21024 6 8 1 0 21025 8 9 1 0 21026 8 10 1 0 21027 10 11 2 3 21028 11 12 1 0 21029 12 13 1 0 21030 13 14 1 0 21031 14 15 1 0 21032 15 10 1 0 21033 8 16 1 0 21034 16 2 1 0 21035 16 17 2 0 21036M END 21037> <ID> (498) 21038627 21039 21040> <NAME> (498) 21041hexabarital 21042 21043> <SOL> (498) 21044-2.74 21045 21046> <SOL_classification> (498) 21047(B) medium 21048 21049> <smiles> (498) 21050CN2C(=O)NC(=O)C(C)(C1=CCCCC1)C2=O 21051 21052$$$$ 21053DES 21054 RDKit 2D 21055 21056 20 21 0 0 0 0 0 0 0 0999 V2000 21057 2.3383 -1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21058 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21059 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21060 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21061 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21062 -2.6003 1.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21063 -3.8990 0.7455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21064 -5.2003 1.4932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21065 -6.4994 0.7432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21066 -7.7985 1.4932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21067 -7.7985 2.9932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21068 -8.8378 3.5932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21069 -6.4995 3.7432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21070 -5.2004 2.9933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21071 -3.8933 -0.7554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21072 -2.8522 -1.3521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21073 -2.6061 2.9986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21074 -3.6472 3.5953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21075 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21076 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21077 1 2 1 0 21078 2 3 2 0 21079 3 4 1 0 21080 4 5 2 0 21081 5 6 1 0 21082 6 7 2 3 21083 7 8 1 0 21084 8 9 2 0 21085 9 10 1 0 21086 10 11 2 0 21087 11 12 1 0 21088 11 13 1 0 21089 8 14 1 0 21090 14 13 2 0 21091 7 15 1 0 21092 15 16 1 0 21093 6 17 1 0 21094 17 18 1 0 21095 5 19 1 0 21096 2 20 1 0 21097 20 19 2 0 21098M END 21099> <ID> (499) 21100628 21101 21102> <NAME> (499) 21103DES 21104 21105> <SOL> (499) 21106-4.35 21107 21108> <SOL_classification> (499) 21109(A) low 21110 21111> <smiles> (499) 21112Oc(ccc(C(=C(c(ccc(O)c1)c1)CC)CC)c2)c2 21113 21114$$$$ 21115chloramphenicol 21116 RDKit 2D 21117 21118 20 20 0 0 0 0 0 0 0 0999 V2000 21119 2.8509 -5.8560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21120 3.8912 -5.2578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21121 3.8933 -3.7570 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21122 2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21123 2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21124 3.6375 -0.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21125 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21126 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21127 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21128 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21129 -2.6003 1.4977 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21130 -3.6387 0.8962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21131 -2.6024 2.6977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21132 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21133 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21134 1.2956 -3.7547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21135 1.2952 -4.9547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21136 5.1894 -6.0109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21137 5.1877 -7.2109 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 21138 6.2297 -5.4127 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 21139 1 2 2 0 21140 2 3 1 0 21141 3 4 1 0 21142 4 5 1 0 21143 5 6 1 0 21144 5 7 1 0 21145 7 8 2 0 21146 8 9 1 0 21147 9 10 2 0 21148 10 11 1 0 21149 11 12 1 0 21150 11 13 2 0 21151 10 14 1 0 21152 7 15 1 0 21153 15 14 2 0 21154 4 16 1 0 21155 16 17 1 0 21156 2 18 1 0 21157 18 19 1 0 21158 18 20 1 0 21159M CHG 2 11 1 12 -1 21160M END 21161> <ID> (500) 21162629 21163 21164> <NAME> (500) 21165chloramphenicol 21166 21167> <SOL> (500) 21168-2.11 21169 21170> <SOL_classification> (500) 21171(B) medium 21172 21173> <smiles> (500) 21174O=C(NC(C(O)c(ccc(N(=O)=O)c1)c1)CO)C(Cl)Cl 21175 21176$$$$ 21177strychnine 21178 RDKit 2D 21179 21180 25 31 0 0 0 0 0 0 0 0999 V2000 21181 -0.5227 -3.8334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21182 0.0700 -2.7900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21183 -0.5600 -1.5300 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21184 -2.1400 -1.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21185 -2.1400 0.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21186 -0.5200 0.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21187 0.1800 2.1300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21188 -0.7300 3.2200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21189 -2.0600 2.6800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21190 2.2500 3.6100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21191 3.5800 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21192 2.2900 0.8200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21193 1.5300 -0.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21194 2.2100 -1.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21195 3.5200 -1.8400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21196 4.5500 -1.0200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21197 4.5500 0.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21198 1.5700 2.0800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21199 -1.9300 1.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21200 -3.5700 1.3800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21201 -5.0000 0.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21202 -5.0000 -1.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21203 -3.5700 -1.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21204 0.0900 -0.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21205 1.4700 -2.8400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21206 1 2 2 0 21207 2 3 1 0 21208 3 4 1 0 21209 4 5 2 0 21210 5 6 1 0 21211 6 7 1 0 21212 7 8 1 0 21213 8 9 1 0 21214 8 10 1 0 21215 10 11 1 0 21216 11 12 1 0 21217 12 13 1 0 21218 13 14 1 0 21219 14 15 1 0 21220 15 16 1 0 21221 11 17 2 3 21222 17 16 1 0 21223 7 18 1 0 21224 18 12 1 0 21225 6 19 1 0 21226 19 9 1 0 21227 5 20 1 0 21228 20 21 2 0 21229 21 22 1 0 21230 4 23 1 0 21231 23 22 2 0 21232 3 24 1 0 21233 24 6 1 0 21234 24 13 1 0 21235 2 25 1 0 21236 25 14 1 0 21237M END 21238> <ID> (501) 21239630 21240 21241> <NAME> (501) 21242strychnine 21243 21244> <SOL> (501) 21245-3.32 21246 21247> <SOL_classification> (501) 21248(A) low 21249 21250> <smiles> (501) 21251O=C(N(c(c(C1(C(N(C2)CC(C3C4C5OC6)=C6)C3)C2)ccc7)c7)C14)C5 21252 21253$$$$ 21254barbital 21255 RDKit 2D 21256 21257 13 13 0 0 0 0 0 0 0 0999 V2000 21258 2.5630 1.2216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21259 2.5625 0.0216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21260 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21261 1.2628 -2.2303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21262 2.3015 -2.8311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21263 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21264 2.3383 1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21265 0.0000 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21266 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21267 -2.3383 1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21268 -1.2990 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21269 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21270 0.0000 -2.7000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21271 1 2 1 0 21272 2 3 1 0 21273 3 4 1 0 21274 4 5 1 0 21275 3 6 1 0 21276 6 7 2 0 21277 6 8 1 0 21278 8 9 1 0 21279 9 10 2 0 21280 9 11 1 0 21281 11 12 1 0 21282 12 3 1 0 21283 12 13 2 0 21284M END 21285> <ID> (502) 21286632 21287 21288> <NAME> (502) 21289barbital 21290 21291> <SOL> (502) 21292-1.39 21293 21294> <SOL_classification> (502) 21295(B) medium 21296 21297> <smiles> (502) 21298CCC1(CC)C(=O)NC(=O)NC1=O 21299 21300$$$$ 21301meprobamate 21302 RDKit 2D 21303 21304 15 14 0 0 0 0 0 0 0 0999 V2000 21305 0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21306 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21307 2.6000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21308 3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21309 5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21310 5.2000 -1.5007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21311 3.9007 -2.2520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21312 3.9007 -3.4520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21313 5.2000 1.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21314 6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21315 7.7999 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21316 9.0999 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21317 10.1394 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21318 9.0999 1.9500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21319 1.3000 1.9500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21320 1 2 2 0 21321 2 3 1 0 21322 3 4 1 0 21323 4 5 1 0 21324 5 6 1 0 21325 6 7 1 0 21326 7 8 1 0 21327 5 9 1 0 21328 5 10 1 0 21329 10 11 1 0 21330 11 12 1 0 21331 12 13 2 0 21332 12 14 1 0 21333 2 15 1 0 21334M END 21335> <ID> (503) 21336633 21337 21338> <NAME> (503) 21339meprobamate 21340 21341> <SOL> (503) 21342-1.67 21343 21344> <SOL_classification> (503) 21345(B) medium 21346 21347> <smiles> (503) 21348O=C(OCC(CCC)(C)COC(=O)N)N 21349 21350$$$$ 21351sulfamethazine 21352 RDKit 2D 21353 21354 19 20 0 0 0 0 0 0 0 0999 V2000 21355 1.5548 -3.6021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21356 2.5951 -3.0039 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 21357 1.5568 -2.4023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21358 2.5973 -1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21359 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21360 1.2990 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21361 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21362 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21363 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21364 -2.3383 -1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21365 0.0000 2.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21366 0.0000 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21367 3.8933 -3.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21368 3.8902 -5.2570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21369 5.1877 -6.0097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21370 6.4883 -5.2623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21371 7.5263 -5.8645 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21372 6.4914 -3.7623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21373 5.1939 -3.0097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21374 1 2 2 0 21375 2 3 2 0 21376 2 4 1 0 21377 4 5 1 0 21378 5 6 2 0 21379 6 7 1 0 21380 7 8 2 0 21381 8 9 1 0 21382 9 10 1 0 21383 7 11 1 0 21384 5 12 1 0 21385 12 9 2 0 21386 2 13 1 0 21387 13 14 2 0 21388 14 15 1 0 21389 15 16 2 0 21390 16 17 1 0 21391 16 18 1 0 21392 13 19 1 0 21393 19 18 2 0 21394M END 21395> <ID> (504) 21396634 21397 21398> <NAME> (504) 21399sulfamethazine 21400 21401> <SOL> (504) 21402-2.27 21403 21404> <SOL_classification> (504) 21405(B) medium 21406 21407> <smiles> (504) 21408O=S(=O)(Nc(nc(cc1C)C)n1)c(ccc(N)c2)c2 21409 21410$$$$ 21411aminopyrine 21412 RDKit 2D 21413 21414 17 18 0 0 0 0 0 0 0 0999 V2000 21415 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21416 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21417 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21418 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21419 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21420 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21421 0.0000 -3.0008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21422 -1.2122 -3.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21423 -2.3518 -3.4867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21424 -0.7464 -5.2884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21425 -1.6226 -6.5037 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21426 -1.1312 -7.5985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21427 -2.8164 -6.3823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21428 0.7536 -5.2860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21429 1.4605 -6.2557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21430 1.2149 -3.8587 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21431 2.3533 -3.4793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21432 1 2 2 0 21433 2 3 1 0 21434 3 4 2 0 21435 4 5 1 0 21436 5 6 2 0 21437 6 1 1 0 21438 6 7 1 0 21439 7 8 1 0 21440 8 9 2 0 21441 8 10 1 0 21442 10 11 1 0 21443 11 12 1 0 21444 11 13 1 0 21445 10 14 2 3 21446 14 15 1 0 21447 14 16 1 0 21448 16 7 1 0 21449 16 17 1 0 21450M END 21451> <ID> (505) 21452635 21453 21454> <NAME> (505) 21455aminopyrine 21456 21457> <SOL> (505) 21458-0.63 21459 21460> <SOL_classification> (505) 21461(C) high 21462 21463> <smiles> (505) 21464c1ccccc1N2C(=O)C(N(C)C)=C(C)N2C 21465 21466$$$$ 21467promazine 21468 RDKit 2D 21469 21470 20 22 0 0 0 0 0 0 0 0999 V2000 21471 -3.8968 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21472 -3.8968 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21473 -2.5978 -1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21474 -1.2989 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21475 0.0000 -1.5002 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 21476 1.2806 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21477 2.5978 -1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21478 3.8968 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21479 3.8968 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21480 2.5978 1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21481 1.2806 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21482 0.0000 1.5002 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21483 0.0058 3.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21484 -1.2905 3.7573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21485 -1.2846 5.2581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21486 -2.5809 6.0145 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21487 -2.5762 7.2145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21488 -3.6227 5.4189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21489 -1.2989 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21490 -2.5978 1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21491 1 2 2 0 21492 2 3 1 0 21493 3 4 2 0 21494 4 5 1 0 21495 5 6 1 0 21496 6 7 2 0 21497 7 8 1 0 21498 8 9 2 0 21499 9 10 1 0 21500 10 11 2 0 21501 11 6 1 0 21502 11 12 1 0 21503 12 13 1 0 21504 13 14 1 0 21505 14 15 1 0 21506 15 16 1 0 21507 16 17 1 0 21508 16 18 1 0 21509 12 19 1 0 21510 19 4 1 0 21511 19 20 2 0 21512 20 1 1 0 21513M END 21514> <ID> (506) 21515637 21516 21517> <NAME> (506) 21518promazine 21519 21520> <SOL> (506) 21521-4.3 21522 21523> <SOL_classification> (506) 21524(A) low 21525 21526> <smiles> (506) 21527c1ccc2Sc3ccccc3N(CCCN(C)C)c2c1 21528 21529$$$$ 21530hydrochlorthiazide 21531 RDKit 2D 21532 21533 17 18 0 0 0 0 0 0 0 0999 V2000 21534 -4.9503 0.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21535 -3.9106 1.4992 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 21536 -3.9101 2.6992 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21537 -4.9495 2.0999 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21538 -2.6111 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21539 -2.6111 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21540 -1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21541 0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21542 1.2964 -1.4973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21543 2.5929 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21544 2.5929 0.7486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21545 1.2964 1.4973 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 21546 0.2433 2.0726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21547 2.3495 2.0727 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21548 0.0000 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21549 -3.6486 -1.3517 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 21550 -1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21551 1 2 2 0 21552 2 3 2 0 21553 2 4 1 0 21554 2 5 1 0 21555 5 6 2 0 21556 6 7 1 0 21557 7 8 2 0 21558 8 9 1 0 21559 9 10 1 0 21560 10 11 1 0 21561 11 12 1 0 21562 12 13 2 0 21563 12 14 2 0 21564 8 15 1 0 21565 15 12 1 0 21566 6 16 1 0 21567 5 17 1 0 21568 17 15 2 0 21569M END 21570> <ID> (507) 21571638 21572 21573> <NAME> (507) 21574hydrochlorthiazide 21575 21576> <SOL> (507) 21577-2.62 21578 21579> <SOL_classification> (507) 21580(B) medium 21581 21582> <smiles> (507) 21583O=S(=O)(N)c(c(cc(NCNS1(=O)=O)c12)Cl)c2 21584 21585$$$$ 21586chlorothiazide 21587 RDKit 2D 21588 21589 17 18 0 0 0 0 0 0 0 0999 V2000 21590 -3.9101 2.6992 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21591 -3.9106 1.4992 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 21592 -4.9503 0.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21593 -4.9495 2.0999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21594 -2.6111 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21595 -2.6111 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21596 -3.6486 -1.3517 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 21597 -1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21598 0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21599 1.2964 -1.4973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21600 2.5929 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21601 2.5929 0.7486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21602 1.2964 1.4973 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 21603 0.2433 2.0726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21604 2.3495 2.0727 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21605 0.0000 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21606 -1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21607 1 2 1 0 21608 2 3 2 0 21609 2 4 2 0 21610 2 5 1 0 21611 5 6 2 0 21612 6 7 1 0 21613 6 8 1 0 21614 8 9 2 0 21615 9 10 1 0 21616 10 11 2 3 21617 11 12 1 0 21618 12 13 1 0 21619 13 14 2 0 21620 13 15 2 0 21621 13 16 1 0 21622 16 9 1 0 21623 16 17 2 0 21624 17 5 1 0 21625M END 21626> <ID> (508) 21627639 21628 21629> <NAME> (508) 21630chlorothiazide 21631 21632> <SOL> (508) 21633-3.05 21634 21635> <SOL_classification> (508) 21636(A) low 21637 21638> <smiles> (508) 21639NS(=O)(=O)c1c(Cl)cc2N=CNS(=O)(=O)c2c1 21640 21641$$$$ 21642procaine 21643 RDKit 2D 21644 21645 17 17 0 0 0 0 0 0 0 0999 V2000 21646 3.6375 -0.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21647 2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21648 2.5951 -3.0039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21649 3.8933 -3.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21650 3.8912 -5.2578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21651 5.1894 -6.0109 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21652 5.1873 -7.5117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21653 6.2253 -8.1139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21654 6.4920 -5.2654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21655 7.5293 -5.8687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21656 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21657 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21658 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21659 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21660 -2.3383 1.3500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21661 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21662 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21663 1 2 2 0 21664 2 3 1 0 21665 3 4 1 0 21666 4 5 1 0 21667 5 6 1 0 21668 6 7 1 0 21669 7 8 1 0 21670 6 9 1 0 21671 9 10 1 0 21672 2 11 1 0 21673 11 12 2 0 21674 12 13 1 0 21675 13 14 2 0 21676 14 15 1 0 21677 14 16 1 0 21678 11 17 1 0 21679 17 16 2 0 21680M END 21681> <ID> (509) 21682640 21683 21684> <NAME> (509) 21685procaine 21686 21687> <SOL> (509) 21688-1.4 21689 21690> <SOL_classification> (509) 21691(B) medium 21692 21693> <smiles> (509) 21694O=C(OCCN(CC)CC)c(ccc(N)c1)c1 21695 21696$$$$ 21697promethazine 21698 RDKit 2D 21699 21700 20 22 0 0 0 0 0 0 0 0999 V2000 21701 -3.8968 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21702 -3.8968 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21703 -2.5978 -1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21704 -1.2989 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21705 0.0000 -1.5002 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 21706 1.2806 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21707 2.5978 -1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21708 3.8968 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21709 3.8968 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21710 2.5978 1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21711 1.2806 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21712 0.0000 1.5002 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21713 0.0058 3.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21714 -1.2905 3.7573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21715 -2.3323 3.1617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21716 -1.2846 5.2581 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21717 -2.3211 5.8629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21718 -0.2428 5.8537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21719 -1.2989 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21720 -2.5978 1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21721 1 2 2 0 21722 2 3 1 0 21723 3 4 2 0 21724 4 5 1 0 21725 5 6 1 0 21726 6 7 2 0 21727 7 8 1 0 21728 8 9 2 0 21729 9 10 1 0 21730 10 11 2 0 21731 11 6 1 0 21732 11 12 1 0 21733 12 13 1 0 21734 13 14 1 0 21735 14 15 1 0 21736 14 16 1 0 21737 16 17 1 0 21738 16 18 1 0 21739 12 19 1 0 21740 19 4 1 0 21741 19 20 2 0 21742 20 1 1 0 21743M END 21744> <ID> (510) 21745642 21746 21747> <NAME> (510) 21748promethazine 21749 21750> <SOL> (510) 21751-4.26 21752 21753> <SOL_classification> (510) 21754(A) low 21755 21756> <smiles> (510) 21757c1ccc2Sc3ccccc3N(CC(C)N(C)C)c2c1 21758 21759$$$$ 21760niridazole 21761 RDKit 2D 21762 21763 14 15 0 0 0 0 0 0 0 0999 V2000 21764 1.4553 -2.0031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21765 0.7500 -1.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21766 1.2135 0.3943 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21767 0.0000 1.2760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21768 -1.2135 0.3943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21769 -0.7500 -1.0323 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21770 -1.6321 -2.2464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21771 -3.1114 -2.3441 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21772 -3.4619 -3.8026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21773 -2.1831 -4.5866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21774 -1.0423 -3.6127 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 21775 -2.0628 -6.0801 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21776 -0.9791 -6.5954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21777 -3.0507 -6.7612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21778 1 2 2 0 21779 2 3 1 0 21780 3 4 1 0 21781 4 5 1 0 21782 5 6 1 0 21783 6 2 1 0 21784 6 7 1 0 21785 7 8 2 0 21786 8 9 1 0 21787 9 10 2 0 21788 10 11 1 0 21789 11 7 1 0 21790 10 12 1 0 21791 12 13 1 0 21792 12 14 2 0 21793M CHG 2 12 1 13 -1 21794M END 21795> <ID> (511) 21796643 21797 21798> <NAME> (511) 21799niridazole 21800 21801> <SOL> (511) 21802-3.22 21803 21804> <SOL_classification> (511) 21805(A) low 21806 21807> <smiles> (511) 21808O=C1NCCN1c2ncc(s2)N(=O)=O 21809 21810$$$$ 21811phenacetin 21812 RDKit 2D 21813 21814 13 13 0 0 0 0 0 0 0 0999 V2000 21815 1.5548 -3.6021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21816 2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21817 3.6331 -3.6060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21818 2.5973 -1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21819 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21820 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21821 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21822 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21823 -2.6003 1.4977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21824 -3.8990 0.7455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21825 -4.9395 1.3433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21826 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21827 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21828 1 2 1 0 21829 2 3 2 0 21830 2 4 1 0 21831 4 5 1 0 21832 5 6 2 0 21833 6 7 1 0 21834 7 8 2 0 21835 8 9 1 0 21836 9 10 1 0 21837 10 11 1 0 21838 8 12 1 0 21839 12 13 2 0 21840 13 5 1 0 21841M END 21842> <ID> (512) 21843644 21844 21845> <NAME> (512) 21846phenacetin 21847 21848> <SOL> (512) 21849-2.37 21850 21851> <SOL_classification> (512) 21852(B) medium 21853 21854> <smiles> (512) 21855CC(=O)Nc1ccc(OCC)cc1 21856 21857$$$$ 21858sulfanilamide 21859 RDKit 2D 21860 21861 11 11 0 0 0 0 0 0 0 0999 V2000 21862 3.6384 -0.9011 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21863 2.5988 -1.5004 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 21864 2.5984 -2.7004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21865 3.6377 -2.1009 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21866 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21867 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21868 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21869 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21870 -2.3383 1.3500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21871 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21872 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21873 1 2 2 0 21874 2 3 2 0 21875 2 4 1 0 21876 2 5 1 0 21877 5 6 2 0 21878 6 7 1 0 21879 7 8 2 0 21880 8 9 1 0 21881 8 10 1 0 21882 5 11 1 0 21883 11 10 2 0 21884M END 21885> <ID> (513) 21886645 21887 21888> <NAME> (513) 21889sulfanilamide 21890 21891> <SOL> (513) 21892-1.36 21893 21894> <SOL_classification> (513) 21895(B) medium 21896 21897> <smiles> (513) 21898O=S(=O)(N)c(ccc(N)c1)c1 21899 21900$$$$ 21901fluphenazine 21902 RDKit 2D 21903 21904 30 33 0 0 0 0 0 0 0 0999 V2000 21905 8.8927 8.0176 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21906 7.8467 7.4296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21907 6.5551 8.1941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21908 5.2468 7.4587 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21909 3.9549 8.2209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21910 2.6489 7.4832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21911 2.6346 5.9832 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21912 1.3293 5.2425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21913 1.3173 3.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21914 0.0120 3.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21915 0.0000 1.5002 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21916 -1.2989 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21917 -2.5978 1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21918 -3.8968 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21919 -3.8968 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21920 -2.5978 -1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21921 -1.2989 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21922 0.0000 -1.5002 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 21923 1.2806 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21924 2.5978 -1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21925 3.8968 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21926 3.8968 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21927 2.5978 1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21928 1.2806 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21929 5.1965 1.5005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21930 6.2361 0.9011 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 21931 5.1961 2.7005 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 21932 6.2355 2.1010 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 21933 3.9266 5.2210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21934 5.2327 5.9587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21935 1 2 1 0 21936 2 3 1 0 21937 3 4 1 0 21938 4 5 1 0 21939 5 6 1 0 21940 6 7 1 0 21941 7 8 1 0 21942 8 9 1 0 21943 9 10 1 0 21944 10 11 1 0 21945 11 12 1 0 21946 12 13 2 0 21947 13 14 1 0 21948 14 15 2 0 21949 15 16 1 0 21950 16 17 2 0 21951 17 12 1 0 21952 17 18 1 0 21953 18 19 1 0 21954 19 20 2 0 21955 20 21 1 0 21956 21 22 2 0 21957 22 23 1 0 21958 23 24 2 0 21959 24 11 1 0 21960 24 19 1 0 21961 22 25 1 0 21962 25 26 1 0 21963 25 27 1 0 21964 25 28 1 0 21965 7 29 1 0 21966 29 30 1 0 21967 30 4 1 0 21968M END 21969> <ID> (514) 21970647 21971 21972> <NAME> (514) 21973fluphenazine 21974 21975> <SOL> (514) 21976-4.15 21977 21978> <SOL_classification> (514) 21979(A) low 21980 21981> <smiles> (514) 21982OCCN4CCN(CCCN2c1ccccc1Sc3ccc(cc23)C(F)(F)F)CC4 21983 21984$$$$ 21985tubercidin 21986 RDKit 2D 21987 21988 19 21 0 0 0 0 0 0 0 0999 V2000 21989 0.2917 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21990 -1.0028 1.5132 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21991 -2.3155 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21992 -2.3155 -0.7475 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21993 -1.0028 -1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21994 -0.9991 -2.7132 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21995 0.2917 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21996 1.7138 -1.2033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21997 2.5889 0.0182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21998 1.7138 1.2033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21999 2.1749 2.6315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22000 3.6243 2.9682 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22001 3.7308 4.4645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22002 5.0039 5.2543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22003 6.0620 4.6881 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22004 2.3406 5.0280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22005 2.0517 6.1927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22006 1.3751 3.8801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22007 0.1776 3.9578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22008 1 2 2 0 22009 2 3 1 0 22010 3 4 2 0 22011 4 5 1 0 22012 5 6 1 0 22013 5 7 2 0 22014 7 1 1 0 22015 7 8 1 0 22016 8 9 2 0 22017 9 10 1 0 22018 10 1 1 0 22019 10 11 1 0 22020 11 12 1 0 22021 12 13 1 0 22022 13 14 1 0 22023 14 15 1 0 22024 13 16 1 0 22025 16 17 1 0 22026 16 18 1 0 22027 18 11 1 0 22028 18 19 1 0 22029M END 22030> <ID> (515) 22031648 22032 22033> <NAME> (515) 22034tubercidin 22035 22036> <SOL> (515) 22037-1.95 22038 22039> <SOL_classification> (515) 22040(B) medium 22041 22042> <smiles> (515) 22043c12ncnc(N)c1ccn2C3OC(CO)C(O)C3(O) 22044 22045$$$$ 22046sulfathiozole 22047 RDKit 2D 22048 22049 16 17 0 0 0 0 0 0 0 0999 V2000 22050 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22051 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22052 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22053 0.0000 2.7000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22054 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22055 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22056 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22057 0.0000 -3.0008 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 22058 1.0394 -3.6005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22059 0.0006 -4.2008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22060 -1.2993 -3.7521 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22061 -1.2993 -5.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22062 -2.5110 -6.1152 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22063 -2.0445 -7.5408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22064 -0.5445 -7.5378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22065 -0.0840 -6.1102 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 22066 1 2 2 0 22067 2 3 1 0 22068 3 4 1 0 22069 3 5 2 0 22070 5 6 1 0 22071 6 7 2 0 22072 7 1 1 0 22073 7 8 1 0 22074 8 9 2 0 22075 8 10 2 0 22076 8 11 1 0 22077 11 12 1 0 22078 12 13 2 0 22079 13 14 1 0 22080 14 15 2 0 22081 15 16 1 0 22082 16 12 1 0 22083M END 22084> <ID> (516) 22085649 22086 22087> <NAME> (516) 22088sulfathiozole 22089 22090> <SOL> (516) 22091-2.43 22092 22093> <SOL_classification> (516) 22094(B) medium 22095 22096> <smiles> (516) 22097c1cc(N)ccc1S(=O)(=O)Nc2nccs2 22098 22099$$$$ 22100pentobarbital 22101 RDKit 2D 22102 22103 16 16 0 0 0 0 0 0 0 0999 V2000 22104 0.5488 -5.6333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22105 1.3198 -4.7137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22106 0.8068 -3.3033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22107 1.7710 -2.1532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22108 2.9528 -2.3614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22109 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22110 2.5629 0.0216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22111 3.6026 -0.5776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22112 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22113 2.3383 1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22114 0.0000 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22115 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22116 -2.3383 1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22117 -1.2990 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22118 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22119 0.0000 -2.7000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22120 1 2 1 0 22121 2 3 1 0 22122 3 4 1 0 22123 4 5 1 0 22124 4 6 1 0 22125 6 7 1 0 22126 7 8 1 0 22127 6 9 1 0 22128 9 10 2 0 22129 9 11 1 0 22130 11 12 1 0 22131 12 13 2 0 22132 12 14 1 0 22133 14 15 1 0 22134 15 6 1 0 22135 15 16 2 0 22136M END 22137> <ID> (517) 22138650 22139 22140> <NAME> (517) 22141pentobarbital 22142 22143> <SOL> (517) 22144-2.52 22145 22146> <SOL_classification> (517) 22147(B) medium 22148 22149> <smiles> (517) 22150CCCC(C)C1(CC)C(=O)NC(=O)NC1=O 22151 22152$$$$ 22153aprobarbital 22154 RDKit 2D 22155 22156 15 15 0 0 0 0 0 0 0 0999 V2000 22157 2.9529 -2.3627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22158 1.7713 -2.1535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22159 0.9995 -3.0724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22160 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22161 2.5625 0.0216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22162 3.8979 -0.6634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22163 4.9065 -0.0131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22164 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22165 2.3383 1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22166 0.0000 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22167 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22168 -2.3383 1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22169 -1.2990 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22170 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22171 0.0000 -2.7000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22172 1 2 1 0 22173 2 3 1 0 22174 2 4 1 0 22175 4 5 1 0 22176 5 6 1 0 22177 6 7 2 0 22178 4 8 1 0 22179 8 9 2 0 22180 8 10 1 0 22181 10 11 1 0 22182 11 12 2 0 22183 11 13 1 0 22184 13 14 1 0 22185 14 4 1 0 22186 14 15 2 0 22187M END 22188> <ID> (518) 22189652 22190 22191> <NAME> (518) 22192aprobarbital 22193 22194> <SOL> (518) 22195-1.71 22196 22197> <SOL_classification> (518) 22198(B) medium 22199 22200> <smiles> (518) 22201CC(C)C1(CC=C)C(=O)NC(=O)NC1=O 22202 22203$$$$ 22204thiamylal 22205 RDKit 2D 22206 22207 17 17 0 0 0 0 0 0 0 0999 V2000 22208 2.3383 -1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22209 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22210 1.2990 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22211 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22212 0.0000 2.7000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 22213 -1.2990 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22214 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22215 -2.3383 -1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22216 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22217 -1.3002 -2.2088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22218 -1.3013 -3.7096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22219 -2.3406 -4.3095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22220 1.2999 -2.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22221 2.3083 -1.5579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22222 1.3745 -3.7074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22223 0.1141 -4.5222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22224 0.1737 -5.7207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22225 1 2 2 0 22226 2 3 1 0 22227 3 4 1 0 22228 4 5 2 0 22229 4 6 1 0 22230 6 7 1 0 22231 7 8 2 0 22232 7 9 1 0 22233 9 2 1 0 22234 9 10 1 0 22235 10 11 1 0 22236 11 12 2 0 22237 9 13 1 0 22238 13 14 1 0 22239 13 15 1 0 22240 15 16 1 0 22241 16 17 1 0 22242M END 22243> <ID> (519) 22244653 22245 22246> <NAME> (519) 22247thiamylal 22248 22249> <SOL> (519) 22250-3.46 22251 22252> <SOL_classification> (519) 22253(A) low 22254 22255> <smiles> (519) 22256O=C1NC(=S)NC(=O)C1(CC=C)C(C)CCC 22257 22258$$$$ 222595-butyl-5-ethylbarbituric_acid 22260 RDKit 2D 22261 22262 15 15 0 0 0 0 0 0 0 0999 V2000 22263 6.2271 -0.3978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22264 5.1593 0.1499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22265 3.8979 -0.6634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22266 2.5625 0.0216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22267 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22268 1.2628 -2.2303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22269 2.3015 -2.8311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22270 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22271 2.3383 1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22272 0.0000 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22273 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22274 -2.3383 1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22275 -1.2990 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22276 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22277 0.0000 -2.7000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22278 1 2 1 0 22279 2 3 1 0 22280 3 4 1 0 22281 4 5 1 0 22282 5 6 1 0 22283 6 7 1 0 22284 5 8 1 0 22285 8 9 2 0 22286 8 10 1 0 22287 10 11 1 0 22288 11 12 2 0 22289 11 13 1 0 22290 13 14 1 0 22291 14 5 1 0 22292 14 15 2 0 22293M END 22294> <ID> (520) 22295654 22296 22297> <NAME> (520) 222985-butyl-5-ethylbarbituric_acid 22299 22300> <SOL> (520) 22301-1.64 22302 22303> <SOL_classification> (520) 22304(B) medium 22305 22306> <smiles> (520) 22307CCCCC1(CC)C(=O)NC(=O)NC1=O 22308 22309$$$$ 22310carbromal 22311 RDKit 2D 22312 22313 12 11 0 0 0 0 0 0 0 0999 V2000 22314 0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22315 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22316 2.6000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22317 3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22318 3.9000 1.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22319 5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22320 6.2391 -0.6002 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 22321 6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22322 7.5394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22323 5.2000 -1.5007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22324 4.1611 -2.1014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22325 1.3000 1.9500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22326 1 2 2 0 22327 2 3 1 0 22328 3 4 1 0 22329 4 5 2 0 22330 4 6 1 0 22331 6 7 1 0 22332 6 8 1 0 22333 8 9 1 0 22334 6 10 1 0 22335 10 11 1 0 22336 2 12 1 0 22337M END 22338> <ID> (521) 22339655 22340 22341> <NAME> (521) 22342carbromal 22343 22344> <SOL> (521) 22345-2.68 22346 22347> <SOL_classification> (521) 22348(B) medium 22349 22350> <smiles> (521) 22351O=C(NC(=O)C(Br)(CC)CC)N 22352 22353$$$$ 22354phthalimide 22355 RDKit 2D 22356 22357 11 12 0 0 0 0 0 0 0 0999 V2000 22358 2.0907 -2.3426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22359 1.7138 -1.2033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22360 2.5889 0.0182 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22361 1.7138 1.2033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22362 2.0825 2.3453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22363 0.2917 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22364 -1.0028 1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22365 -2.3155 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22366 -2.3155 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22367 -1.0028 -1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22368 0.2917 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22369 1 2 2 0 22370 2 3 1 0 22371 3 4 1 0 22372 4 5 2 0 22373 4 6 1 0 22374 6 7 2 0 22375 7 8 1 0 22376 8 9 2 0 22377 9 10 1 0 22378 2 11 1 0 22379 11 6 1 0 22380 11 10 2 0 22381M END 22382> <ID> (522) 22383658 22384 22385> <NAME> (522) 22386phthalimide 22387 22388> <SOL> (522) 22389-2.61 22390 22391> <SOL_classification> (522) 22392(B) medium 22393 22394> <smiles> (522) 22395O=C(NC(=O)c1cccc2)c12 22396 22397$$$$ 22398coumarin 22399 RDKit 2D 22400 22401 11 12 0 0 0 0 0 0 0 0999 V2000 22402 -2.6111 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22403 -1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22404 0.0000 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22405 1.2964 1.4973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22406 2.5929 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22407 3.6321 1.3486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22408 2.5929 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22409 1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22410 0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22411 -1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22412 -2.6111 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22413 1 2 2 0 22414 2 3 1 0 22415 3 4 1 0 22416 4 5 1 0 22417 5 6 2 0 22418 5 7 1 0 22419 7 8 2 3 22420 8 9 1 0 22421 9 3 2 0 22422 9 10 1 0 22423 10 11 2 0 22424 11 1 1 0 22425M END 22426> <ID> (523) 22427659 22428 22429> <NAME> (523) 22430coumarin 22431 22432> <SOL> (523) 22433-1.89 22434 22435> <SOL_classification> (523) 22436(B) medium 22437 22438> <smiles> (523) 22439c1cc2OC(=O)C=Cc2cc1 22440 22441$$$$ 22442sulfaethidole 22443 RDKit 2D 22444 22445 18 19 0 0 0 0 0 0 0 0999 V2000 22446 8.2292 -2.9798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22447 7.7450 -4.0777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22448 6.2556 -4.2405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22449 5.5083 -5.5411 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22450 4.0404 -5.2322 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22451 3.8995 -3.7516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22452 2.5997 -3.0012 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22453 2.5988 -1.5004 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 22454 3.6378 -0.9001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22455 3.6383 -2.0999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22456 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22457 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22458 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22459 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22460 -2.3383 1.3500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22461 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22462 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22463 5.2496 -3.1278 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 22464 1 2 1 0 22465 2 3 1 0 22466 3 4 2 0 22467 4 5 1 0 22468 5 6 2 0 22469 6 7 1 0 22470 7 8 1 0 22471 8 9 2 0 22472 8 10 2 0 22473 8 11 1 0 22474 11 12 2 0 22475 12 13 1 0 22476 13 14 2 0 22477 14 15 1 0 22478 14 16 1 0 22479 16 17 2 0 22480 17 11 1 0 22481 6 18 1 0 22482 18 3 1 0 22483M END 22484> <ID> (524) 22485660 22486 22487> <NAME> (524) 22488sulfaethidole 22489 22490> <SOL> (524) 22491-1.94 22492 22493> <SOL_classification> (524) 22494(B) medium 22495 22496> <smiles> (524) 22497CCc2nnc(NS(=O)(=O)c1ccc(N)cc1)s2 22498 22499$$$$ 22500eugenol 22501 RDKit 2D 22502 22503 12 12 0 0 0 0 0 0 0 0999 V2000 22504 2.5973 -1.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22505 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22506 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22507 2.3383 1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22508 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22509 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22510 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22511 -2.5972 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22512 -2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22513 -3.6331 -3.6061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22514 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22515 2.5956 -2.7031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22516 1 2 1 0 22517 2 3 2 0 22518 3 4 1 0 22519 3 5 1 0 22520 5 6 2 0 22521 6 7 1 0 22522 7 8 1 0 22523 8 9 1 0 22524 9 10 2 0 22525 2 11 1 0 22526 11 7 2 0 22527 1 12 1 0 22528M END 22529> <ID> (525) 22530661 22531 22532> <NAME> (525) 22533eugenol 22534 22535> <SOL> (525) 22536-1.56 22537 22538> <SOL_classification> (525) 22539(B) medium 22540 22541> <smiles> (525) 22542O(c(c(O)ccc1CC=C)c1)C 22543 22544$$$$ 22545phenallymal 22546 RDKit 2D 22547 22548 18 19 0 0 0 0 0 0 0 0999 V2000 22549 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22550 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22551 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22552 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22553 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22554 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22555 0.5160 -2.9098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22556 1.9944 -3.1682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22557 2.9582 -2.0176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22558 4.1402 -2.2242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22559 -0.9349 -2.6198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22560 -1.3334 -1.4879 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22561 -1.8971 -3.7704 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22562 -1.3818 -5.1791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22563 -2.1516 -6.0997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22564 0.0959 -5.4371 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22565 1.0582 -4.2865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22566 2.2427 -4.4784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22567 1 2 2 0 22568 2 3 1 0 22569 3 4 2 0 22570 4 5 1 0 22571 5 6 2 0 22572 6 1 1 0 22573 6 7 1 0 22574 7 8 1 0 22575 8 9 1 0 22576 9 10 2 0 22577 7 11 1 0 22578 11 12 2 0 22579 11 13 1 0 22580 13 14 1 0 22581 14 15 2 0 22582 14 16 1 0 22583 16 17 1 0 22584 17 7 1 0 22585 17 18 2 0 22586M END 22587> <ID> (526) 22588663 22589 22590> <NAME> (526) 22591phenallymal 22592 22593> <SOL> (526) 22594-2.18 22595 22596> <SOL_classification> (526) 22597(B) medium 22598 22599> <smiles> (526) 22600c1ccccc1C2(CC=C)C(=O)NC(=O)NC2=O 22601 22602$$$$ 22603trifluoperazine 22604 RDKit 2D 22605 22606 28 31 0 0 0 0 0 0 0 0999 V2000 22607 6.2917 8.0488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22608 5.2468 7.4587 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22609 3.9549 8.2209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22610 2.6489 7.4832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22611 2.6346 5.9832 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22612 1.3293 5.2425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22613 1.3173 3.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22614 0.0120 3.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22615 0.0000 1.5002 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22616 -1.2989 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22617 -2.5978 1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22618 -3.8968 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22619 -3.8968 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22620 -2.5978 -1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22621 -1.2989 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22622 0.0000 -1.5002 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 22623 1.2806 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22624 2.5978 -1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22625 3.8968 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22626 3.8968 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22627 2.5978 1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22628 1.2806 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22629 5.1965 1.5005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22630 6.2361 0.9011 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 22631 5.1961 2.7005 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 22632 6.2355 2.1010 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 22633 3.9266 5.2210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22634 5.2327 5.9587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22635 1 2 1 0 22636 2 3 1 0 22637 3 4 1 0 22638 4 5 1 0 22639 5 6 1 0 22640 6 7 1 0 22641 7 8 1 0 22642 8 9 1 0 22643 9 10 1 0 22644 10 11 2 0 22645 11 12 1 0 22646 12 13 2 0 22647 13 14 1 0 22648 14 15 2 0 22649 15 10 1 0 22650 15 16 1 0 22651 16 17 1 0 22652 17 18 2 0 22653 18 19 1 0 22654 19 20 2 0 22655 20 21 1 0 22656 21 22 2 0 22657 22 9 1 0 22658 22 17 1 0 22659 20 23 1 0 22660 23 24 1 0 22661 23 25 1 0 22662 23 26 1 0 22663 5 27 1 0 22664 27 28 1 0 22665 28 2 1 0 22666M END 22667> <ID> (527) 22668664 22669 22670> <NAME> (527) 22671trifluoperazine 22672 22673> <SOL> (527) 22674-4.52 22675 22676> <SOL_classification> (527) 22677(A) low 22678 22679> <smiles> (527) 22680CN4CCN(CCCN2c1ccccc1Sc3ccc(cc23)C(F)(F)F)CC4 22681 22682$$$$ 22683sulfadimethoxine 22684 RDKit 2D 22685 22686 21 22 0 0 0 0 0 0 0 0999 V2000 22687 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22688 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22689 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22690 0.0000 2.7000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22691 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22692 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22693 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22694 0.0000 -3.0008 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 22695 1.0394 -3.6005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22696 0.0006 -4.2008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22697 -1.2993 -3.7521 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22698 -1.2993 -5.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22699 -2.5968 -6.0056 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22700 -2.5937 -7.5056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22701 -3.8904 -8.2614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22702 -3.8862 -9.4614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22703 -1.2931 -8.2530 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22704 0.0044 -7.5003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22705 1.3072 -8.2454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22706 2.3443 -7.6418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22707 0.0013 -6.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22708 1 2 2 0 22709 2 3 1 0 22710 3 4 1 0 22711 3 5 2 0 22712 5 6 1 0 22713 6 7 2 0 22714 7 1 1 0 22715 7 8 1 0 22716 8 9 2 0 22717 8 10 2 0 22718 8 11 1 0 22719 11 12 1 0 22720 12 13 2 0 22721 13 14 1 0 22722 14 15 1 0 22723 15 16 1 0 22724 14 17 2 0 22725 17 18 1 0 22726 18 19 1 0 22727 19 20 1 0 22728 18 21 2 0 22729 21 12 1 0 22730M END 22731> <ID> (528) 22732665 22733 22734> <NAME> (528) 22735sulfadimethoxine 22736 22737> <SOL> (528) 22738-2.96 22739 22740> <SOL_classification> (528) 22741(B) medium 22742 22743> <smiles> (528) 22744c1cc(N)ccc1S(=O)(=O)Nc2nc(OC)nc(OC)c2 22745 22746$$$$ 22747primidone 22748 RDKit 2D 22749 22750 16 17 0 0 0 0 0 0 0 0999 V2000 22751 3.1611 0.6704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22752 2.7502 -0.4571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22753 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22754 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22755 2.3383 1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22756 0.0000 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22757 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22758 -1.2990 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22759 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22760 0.0000 -2.7000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22761 1.7713 -2.1535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22762 3.2417 -2.4501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22763 3.7200 -3.8718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22764 2.7279 -4.9969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22765 1.2576 -4.7003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22766 0.7792 -3.2786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22767 1 2 1 0 22768 2 3 1 0 22769 3 4 1 0 22770 4 5 2 0 22771 4 6 1 0 22772 6 7 1 0 22773 7 8 1 0 22774 8 9 1 0 22775 9 3 1 0 22776 9 10 2 0 22777 3 11 1 0 22778 11 12 2 0 22779 12 13 1 0 22780 13 14 2 0 22781 14 15 1 0 22782 15 16 2 0 22783 16 11 1 0 22784M END 22785> <ID> (529) 22786666 22787 22788> <NAME> (529) 22789primidone 22790 22791> <SOL> (529) 22792-2.64 22793 22794> <SOL_classification> (529) 22795(B) medium 22796 22797> <smiles> (529) 22798CCC1(C(=O)NCNC1=O)c2ccccc2 22799 22800$$$$ 22801oxyphenbutazone 22802 RDKit 2D 22803 22804 24 26 0 0 0 0 0 0 0 0999 V2000 22805 3.8167 -8.2201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22806 4.5250 -7.2514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22807 3.9195 -5.8781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22808 4.8054 -4.6666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22809 4.2010 -3.2956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22810 4.9531 -1.9978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22811 6.1467 -1.8742 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22812 3.9511 -0.8815 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22813 2.5987 -1.5004 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22814 2.7343 -2.9815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22815 1.8365 -3.7777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22816 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22817 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22818 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22819 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22820 -2.3383 1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22821 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22822 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22823 4.2567 0.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22824 3.2235 1.6679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22825 3.6446 3.1076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22826 5.1019 3.4627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22827 6.1382 2.3782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22828 5.7171 0.9385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22829 1 2 1 0 22830 2 3 1 0 22831 3 4 1 0 22832 4 5 1 0 22833 5 6 1 0 22834 6 7 2 0 22835 6 8 1 0 22836 8 9 1 0 22837 9 10 1 0 22838 10 5 1 0 22839 10 11 2 0 22840 9 12 1 0 22841 12 13 2 0 22842 13 14 1 0 22843 14 15 2 0 22844 15 16 1 0 22845 15 17 1 0 22846 17 18 2 0 22847 18 12 1 0 22848 8 19 1 0 22849 19 20 2 0 22850 20 21 1 0 22851 21 22 2 0 22852 22 23 1 0 22853 23 24 2 0 22854 24 19 1 0 22855M END 22856> <ID> (530) 22857668 22858 22859> <NAME> (530) 22860oxyphenbutazone 22861 22862> <SOL> (530) 22863-3.73 22864 22865> <SOL_classification> (530) 22866(A) low 22867 22868> <smiles> (530) 22869CCCCC1C(=O)N(N(C1=O)c2ccc(O)cc2)c3ccccc3 22870 22871$$$$ 22872trichlormethiazide 22873 RDKit 2D 22874 22875 20 21 0 0 0 0 0 0 0 0999 V2000 22876 -4.9503 0.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22877 -3.9106 1.4992 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 22878 -3.9101 2.6992 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22879 -4.9495 2.0999 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22880 -2.6111 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22881 -2.6111 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22882 -1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22883 0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22884 1.2964 -1.4973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22885 2.5929 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22886 2.5929 0.7486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22887 1.2964 1.4973 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 22888 0.2433 2.0726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22889 2.3495 2.0727 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22890 3.8942 -1.4964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22891 4.9326 -0.8949 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 22892 3.8963 -2.6964 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 22893 0.0000 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22894 -3.6486 -1.3517 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 22895 -1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22896 1 2 2 0 22897 2 3 2 0 22898 2 4 1 0 22899 2 5 1 0 22900 5 6 2 0 22901 6 7 1 0 22902 7 8 2 0 22903 8 9 1 0 22904 9 10 1 0 22905 10 11 1 0 22906 11 12 1 0 22907 12 13 2 0 22908 12 14 2 0 22909 10 15 1 0 22910 15 16 1 0 22911 15 17 1 0 22912 8 18 1 0 22913 18 12 1 0 22914 6 19 1 0 22915 5 20 1 0 22916 20 18 2 0 22917M END 22918> <ID> (531) 22919669 22920 22921> <NAME> (531) 22922trichlormethiazide 22923 22924> <SOL> (531) 22925-2.68 22926 22927> <SOL_classification> (531) 22928(B) medium 22929 22930> <smiles> (531) 22931O=S(=O)(N)c(c(cc(NC(NS1(=O)=O)C(Cl)Cl)c12)Cl)c2 22932 22933$$$$ 22934lidocaine 22935 RDKit 2D 22936 22937 17 17 0 0 0 0 0 0 0 0999 V2000 22938 1.5548 -3.6021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22939 2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22940 2.5973 -1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22941 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22942 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22943 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22944 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22945 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22946 2.3383 1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22947 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22948 0.0000 -2.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22949 3.8933 -3.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22950 3.8912 -5.2578 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22951 5.1894 -6.0109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22952 5.1877 -7.2109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22953 2.5917 -6.0086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22954 2.5913 -7.2086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22955 1 2 2 0 22956 2 3 1 0 22957 3 4 1 0 22958 4 5 2 0 22959 5 6 1 0 22960 6 7 2 0 22961 7 8 1 0 22962 5 9 1 0 22963 4 10 1 0 22964 10 8 2 0 22965 10 11 1 0 22966 2 12 1 0 22967 12 13 1 0 22968 13 14 1 0 22969 14 15 1 0 22970 13 16 1 0 22971 16 17 1 0 22972M END 22973> <ID> (532) 22974670 22975 22976> <NAME> (532) 22977lidocaine 22978 22979> <SOL> (532) 22980-1.76 22981 22982> <SOL_classification> (532) 22983(B) medium 22984 22985> <smiles> (532) 22986O=C(Nc(c(ccc1)C)c1C)CN(CC)CC 22987 22988$$$$ 22989sulfanilacetamide 22990 RDKit 2D 22991 22992 14 14 0 0 0 0 0 0 0 0999 V2000 22993 6.2384 -0.9019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22994 5.1988 -1.5012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22995 3.8990 -0.7508 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22996 2.5988 -1.5004 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 22997 2.5984 -2.7004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22998 3.6377 -2.1009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22999 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23000 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23001 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23002 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23003 -2.3383 1.3500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23004 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23005 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23006 5.1984 -2.7012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23007 1 2 2 0 23008 2 3 1 0 23009 3 4 1 0 23010 4 5 2 0 23011 4 6 2 0 23012 4 7 1 0 23013 7 8 2 0 23014 8 9 1 0 23015 9 10 2 0 23016 10 11 1 0 23017 10 12 1 0 23018 7 13 1 0 23019 13 12 2 0 23020 2 14 1 0 23021M END 23022> <ID> (533) 23023671 23024 23025> <NAME> (533) 23026sulfanilacetamide 23027 23028> <SOL> (533) 23029-1.23 23030 23031> <SOL_classification> (533) 23032(B) medium 23033 23034> <smiles> (533) 23035O=C(NS(=O)(=O)c(ccc(N)c1)c1)C 23036 23037$$$$ 23038erythritol 23039 RDKit 2D 23040 23041 8 7 0 0 0 0 0 0 0 0999 V2000 23042 0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23043 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23044 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23045 2.6000 -1.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23046 3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23047 3.9000 1.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23048 5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23049 6.2394 0.5997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23050 1 2 1 0 23051 2 3 1 0 23052 3 4 1 0 23053 3 5 1 0 23054 5 6 1 0 23055 5 7 1 0 23056 7 8 1 0 23057M END 23058> <ID> (534) 23059673 23060 23061> <NAME> (534) 23062erythritol 23063 23064> <SOL> (534) 230650.7 23066 23067> <SOL_classification> (534) 23068(C) high 23069 23070> <smiles> (534) 23071OCC(O)C(O)CO 23072 23073$$$$ 23074ephedrine 23075 RDKit 2D 23076 23077 12 12 0 0 0 0 0 0 0 0999 V2000 23078 3.6375 -0.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23079 2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23080 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23081 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23082 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23083 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23084 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23085 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23086 2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23087 3.8933 -3.7570 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23088 3.8916 -4.9570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23089 1.5548 -3.6021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23090 1 2 1 0 23091 2 3 1 0 23092 3 4 2 0 23093 4 5 1 0 23094 5 6 2 0 23095 6 7 1 0 23096 3 8 1 0 23097 8 7 2 0 23098 2 9 1 0 23099 9 10 1 0 23100 10 11 1 0 23101 9 12 1 0 23102M END 23103> <ID> (535) 23104674 23105 23106> <NAME> (535) 23107ephedrine 23108 23109> <SOL> (535) 23110-0.42 23111 23112> <SOL_classification> (535) 23113(C) high 23114 23115> <smiles> (535) 23116OC(c(cccc1)c1)C(NC)C 23117 23118$$$$ 23119allopurinol 23120 RDKit 2D 23121 23122 10 11 0 0 0 0 0 0 0 0999 V2000 23123 -2.3155 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23124 -2.3155 -0.7475 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23125 -1.0028 -1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23126 -0.9991 -2.7132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23127 0.2917 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23128 1.7138 -1.2033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23129 2.5889 0.0182 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23130 1.7138 1.2033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23131 0.2917 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23132 -1.0028 1.5132 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23133 1 2 1 0 23134 2 3 2 0 23135 3 4 1 0 23136 3 5 1 0 23137 5 6 2 0 23138 6 7 1 0 23139 7 8 1 0 23140 8 9 2 0 23141 9 5 1 0 23142 9 10 1 0 23143 10 1 2 0 23144M END 23145> <ID> (536) 23146675 23147 23148> <NAME> (536) 23149allopurinol 23150 23151> <SOL> (536) 23152-2.38 23153 23154> <SOL_classification> (536) 23155(B) medium 23156 23157> <smiles> (536) 23158c1nc(O)c2cnnc2n1 23159 23160$$$$ 23161carbutamide 23162 RDKit 2D 23163 23164 18 18 0 0 0 0 0 0 0 0999 V2000 23165 5.1984 -2.7012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23166 5.1988 -1.5012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23167 6.4990 -0.7516 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23168 7.7988 -1.5020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23169 9.0990 -0.7525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23170 10.3987 -1.5029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23171 11.4383 -0.9035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23172 3.8990 -0.7508 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23173 2.5988 -1.5004 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 23174 3.6377 -2.1009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23175 2.5984 -2.7004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23176 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23177 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23178 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23179 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23180 -2.3383 1.3500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23181 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23182 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23183 1 2 2 0 23184 2 3 1 0 23185 3 4 1 0 23186 4 5 1 0 23187 5 6 1 0 23188 6 7 1 0 23189 2 8 1 0 23190 8 9 1 0 23191 9 10 2 0 23192 9 11 2 0 23193 9 12 1 0 23194 12 13 2 0 23195 13 14 1 0 23196 14 15 2 0 23197 15 16 1 0 23198 15 17 1 0 23199 12 18 1 0 23200 18 17 2 0 23201M END 23202> <ID> (537) 23203676 23204 23205> <NAME> (537) 23206carbutamide 23207 23208> <SOL> (537) 23209-2.18 23210 23211> <SOL_classification> (537) 23212(B) medium 23213 23214> <smiles> (537) 23215O=C(NCCCC)NS(=O)(=O)c(ccc(N)c1)c1 23216 23217$$$$ 23218metoclopramide 23219 RDKit 2D 23220 23221 20 20 0 0 0 0 0 0 0 0999 V2000 23222 10.1394 -1.3343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23223 9.0990 -0.7364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23224 7.8003 -1.4887 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23225 7.7998 -2.9895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23226 6.7608 -3.5898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23227 6.4990 -0.7409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23228 5.2003 -1.4932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23229 3.8990 -0.7455 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23230 2.6003 -1.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23231 2.6024 -2.6977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23232 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23233 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23234 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23235 0.0000 2.7000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 23236 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23237 -2.3383 1.3500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23238 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23239 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23240 -0.0031 -3.0008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23241 -1.0432 -3.5994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23242 1 2 1 0 23243 2 3 1 0 23244 3 4 1 0 23245 4 5 1 0 23246 3 6 1 0 23247 6 7 1 0 23248 7 8 1 0 23249 8 9 1 0 23250 9 10 2 0 23251 9 11 1 0 23252 11 12 2 0 23253 12 13 1 0 23254 13 14 1 0 23255 13 15 2 0 23256 15 16 1 0 23257 15 17 1 0 23258 17 18 2 0 23259 18 11 1 0 23260 18 19 1 0 23261 19 20 1 0 23262M END 23263> <ID> (538) 23264678 23265 23266> <NAME> (538) 23267metoclopramide 23268 23269> <SOL> (538) 23270-3.18 23271 23272> <SOL_classification> (538) 23273(A) low 23274 23275> <smiles> (538) 23276CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OC 23277 23278$$$$ 23279metronidazole 23280 RDKit 2D 23281 23282 12 12 0 0 0 0 0 0 0 0999 V2000 23283 1.4553 -2.0031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23284 0.7500 -1.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23285 1.2135 0.3943 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23286 0.0000 1.2760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23287 -1.2135 0.3943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23288 -2.6375 0.8602 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23289 -2.8853 2.0344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23290 -3.5307 0.0588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23291 -0.7500 -1.0323 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23292 -1.6281 -2.2462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23293 -1.0157 -3.6164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23294 -1.7190 -4.5887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23295 1 2 1 0 23296 2 3 2 0 23297 3 4 1 0 23298 4 5 2 0 23299 5 6 1 0 23300 6 7 1 0 23301 6 8 2 0 23302 5 9 1 0 23303 9 2 1 0 23304 9 10 1 0 23305 10 11 1 0 23306 11 12 1 0 23307M CHG 2 6 1 7 -1 23308M END 23309> <ID> (539) 23310679 23311 23312> <NAME> (539) 23313metronidazole 23314 23315> <SOL> (539) 23316-1.26 23317 23318> <SOL_classification> (539) 23319(B) medium 23320 23321> <smiles> (539) 23322Cc1ncc(N(=O)=O)n1CCO 23323 23324$$$$ 23325ethoxyzolamide 23326 RDKit 2D 23327 23328 16 17 0 0 0 0 0 0 0 0999 V2000 23329 -4.6688 3.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23330 -3.6267 2.9927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23331 -3.6187 1.4919 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23332 -2.3155 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23333 -2.3155 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23334 -1.0028 -1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23335 0.2917 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23336 1.7138 -1.2033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23337 2.5889 0.0182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23338 1.7138 1.2033 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 23339 0.2917 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23340 -1.0028 1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23341 4.0872 0.0351 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 23342 4.6750 1.0813 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23343 4.6997 -0.9968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23344 5.2871 0.0494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23345 1 2 1 0 23346 2 3 1 0 23347 3 4 1 0 23348 4 5 2 0 23349 5 6 1 0 23350 6 7 2 0 23351 7 8 1 0 23352 8 9 2 0 23353 9 10 1 0 23354 10 11 1 0 23355 11 7 1 0 23356 11 12 2 0 23357 12 4 1 0 23358 9 13 1 0 23359 13 14 1 0 23360 13 15 2 0 23361 13 16 2 0 23362M END 23363> <ID> (540) 23364680 23365 23366> <NAME> (540) 23367ethoxyzolamide 23368 23369> <SOL> (540) 23370-3.81 23371 23372> <SOL_classification> (540) 23373(A) low 23374 23375> <smiles> (540) 23376CCOc2ccc1nc(sc1c2)S(N)(=O)=O 23377 23378$$$$ 23379heptabarbital 23380 RDKit 2D 23381 23382 18 19 0 0 0 0 0 0 0 0999 V2000 23383 2.7734 -3.0356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23384 3.5904 -2.1566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23385 3.1501 -0.7218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23386 2.6820 0.6818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23387 1.5093 0.9365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23388 3.7040 1.7797 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23389 5.1659 1.4435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23390 5.9835 2.3218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23391 5.6056 0.0094 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23392 4.5836 -1.0885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23393 4.9213 -2.2400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23394 1.6583 -0.9060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23395 0.8444 0.3540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23396 -0.6481 0.5034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23397 -1.6955 -0.5704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23398 -1.5089 -2.0588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23399 -0.2290 -2.8409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23400 1.1805 -2.3279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23401 1 2 1 0 23402 2 3 1 0 23403 3 4 1 0 23404 4 5 2 0 23405 4 6 1 0 23406 6 7 1 0 23407 7 8 2 0 23408 7 9 1 0 23409 9 10 1 0 23410 10 3 1 0 23411 10 11 2 0 23412 3 12 1 0 23413 12 13 2 3 23414 13 14 1 0 23415 14 15 1 0 23416 15 16 1 0 23417 16 17 1 0 23418 17 18 1 0 23419 18 12 1 0 23420M END 23421> <ID> (541) 23422681 23423 23424> <NAME> (541) 23425heptabarbital 23426 23427> <SOL> (541) 23428-3 23429 23430> <SOL_classification> (541) 23431(A) low 23432 23433> <smiles> (541) 23434CCC1(C(=O)NC(=O)NC1=O)C2=CCCCCC2 23435 23436$$$$ 23437eriodictyol 23438 RDKit 2D 23439 23440 21 23 0 0 0 0 0 0 0 0999 V2000 23441 -3.6486 1.3517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23442 -2.6111 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23443 -2.6111 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23444 -1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23445 -1.2928 -2.6973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23446 0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23447 1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23448 1.2964 -2.6973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23449 2.5929 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23450 2.5929 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23451 3.8926 1.4990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23452 3.8951 2.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23453 5.1953 3.7469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23454 5.1972 4.9469 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23455 6.4931 2.9949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23456 7.5333 3.5932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23457 6.4907 1.4949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23458 5.1905 0.7469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23459 1.2964 1.4973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23460 0.0000 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23461 -1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23462 1 2 1 0 23463 2 3 2 0 23464 3 4 1 0 23465 4 5 1 0 23466 4 6 2 0 23467 6 7 1 0 23468 7 8 2 0 23469 7 9 1 0 23470 9 10 1 0 23471 10 11 1 0 23472 11 12 2 0 23473 12 13 1 0 23474 13 14 1 0 23475 13 15 2 0 23476 15 16 1 0 23477 15 17 1 0 23478 17 18 2 0 23479 18 11 1 0 23480 10 19 1 0 23481 19 20 1 0 23482 20 6 1 0 23483 20 21 2 0 23484 21 2 1 0 23485M END 23486> <ID> (542) 23487683 23488 23489> <NAME> (542) 23490eriodictyol 23491 23492> <SOL> (542) 23493-3.62 23494 23495> <SOL_classification> (542) 23496(A) low 23497 23498> <smiles> (542) 23499Oc1cc(O)c2C(=O)CC(c3cc(O)c(O)cc3)Oc2c1 23500 23501$$$$ 23502sulfaperine 23503 RDKit 2D 23504 23505 18 19 0 0 0 0 0 0 0 0999 V2000 23506 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23507 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23508 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23509 0.0000 2.7000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23510 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23511 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23512 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23513 0.0000 -3.0008 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 23514 1.0394 -3.6005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23515 0.0006 -4.2008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23516 -1.2993 -3.7521 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23517 -1.2993 -5.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23518 -2.5968 -6.0056 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23519 -2.5937 -7.5056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23520 -1.2931 -8.2530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23521 -1.2907 -9.4530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23522 0.0044 -7.5003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23523 0.0013 -6.0003 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23524 1 2 2 0 23525 2 3 1 0 23526 3 4 1 0 23527 3 5 2 0 23528 5 6 1 0 23529 6 7 2 0 23530 7 1 1 0 23531 7 8 1 0 23532 8 9 2 0 23533 8 10 2 0 23534 8 11 1 0 23535 11 12 1 0 23536 12 13 2 0 23537 13 14 1 0 23538 14 15 2 0 23539 15 16 1 0 23540 15 17 1 0 23541 17 18 2 0 23542 18 12 1 0 23543M END 23544> <ID> (543) 23545684 23546 23547> <NAME> (543) 23548sulfaperine 23549 23550> <SOL> (543) 23551-2.82 23552 23553> <SOL_classification> (543) 23554(B) medium 23555 23556> <smiles> (543) 23557c1cc(N)ccc1S(=O)(=O)Nc2ncc(C)cn2 23558 23559$$$$ 23560sulfameter 23561 RDKit 2D 23562 23563 19 20 0 0 0 0 0 0 0 0999 V2000 23564 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23565 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23566 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23567 0.0000 2.7000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23568 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23569 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23570 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23571 0.0000 -3.0008 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 23572 1.0394 -3.6005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23573 0.0006 -4.2008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23574 -1.2993 -3.7521 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23575 -1.2993 -5.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23576 -2.5968 -6.0056 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23577 -2.5937 -7.5056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23578 -1.2931 -8.2530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23579 -1.2870 -9.7538 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23580 -0.2457 -10.3502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23581 0.0044 -7.5003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23582 0.0013 -6.0003 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23583 1 2 2 0 23584 2 3 1 0 23585 3 4 1 0 23586 3 5 2 0 23587 5 6 1 0 23588 6 7 2 0 23589 7 1 1 0 23590 7 8 1 0 23591 8 9 2 0 23592 8 10 2 0 23593 8 11 1 0 23594 11 12 1 0 23595 12 13 2 0 23596 13 14 1 0 23597 14 15 2 0 23598 15 16 1 0 23599 16 17 1 0 23600 15 18 1 0 23601 18 19 2 0 23602 19 12 1 0 23603M END 23604> <ID> (544) 23605685 23606 23607> <NAME> (544) 23608sulfameter 23609 23610> <SOL> (544) 23611-2.58 23612 23613> <SOL_classification> (544) 23614(B) medium 23615 23616> <smiles> (544) 23617c1cc(N)ccc1S(=O)(=O)Nc2ncc(OC)cn2 23618 23619$$$$ 23620tolcyclamide 23621 RDKit 2D 23622 23623 20 21 0 0 0 0 0 0 0 0999 V2000 23624 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23625 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23626 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23627 0.0000 2.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23628 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23629 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23630 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23631 0.0000 -3.0008 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 23632 1.0394 -3.6005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23633 0.0006 -4.2008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23634 -1.2993 -3.7521 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23635 -1.2993 -5.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23636 -0.2598 -5.8526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23637 -2.5985 -6.0041 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23638 -2.5985 -7.5050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23639 -3.8960 -8.2577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23640 -3.8930 -9.7577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23641 -2.5924 -10.5050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23642 -1.2949 -9.7524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23643 -1.2979 -8.2524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23644 1 2 2 0 23645 2 3 1 0 23646 3 4 1 0 23647 3 5 2 0 23648 5 6 1 0 23649 6 7 2 0 23650 7 1 1 0 23651 7 8 1 0 23652 8 9 2 0 23653 8 10 2 0 23654 8 11 1 0 23655 11 12 1 0 23656 12 13 2 0 23657 12 14 1 0 23658 14 15 1 0 23659 15 16 1 0 23660 16 17 1 0 23661 17 18 1 0 23662 18 19 1 0 23663 19 20 1 0 23664 20 15 1 0 23665M END 23666> <ID> (545) 23667686 23668 23669> <NAME> (545) 23670tolcyclamide 23671 23672> <SOL> (545) 23673-4.21 23674 23675> <SOL_classification> (545) 23676(A) low 23677 23678> <smiles> (545) 23679c1cc(C)ccc1S(=O)(=O)NC(=O)NC2CCCCC2 23680 23681$$$$ 23682trimethoprim 23683 RDKit 2D 23684 23685 21 22 0 0 0 0 0 0 0 0999 V2000 23686 3.6387 -0.8963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23687 2.6003 -1.4977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23688 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23689 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23690 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23691 -0.0031 3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23692 -1.3039 3.7494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23693 -2.6005 2.9949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23694 -3.9021 3.7404 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23695 -3.9073 5.2404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23696 -4.9486 5.8368 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23697 -2.6108 5.9949 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23698 -1.3092 5.2494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23699 -0.2721 5.8530 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23700 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23701 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23702 -2.6003 -1.4978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23703 -3.6387 -0.8963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23704 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23705 0.0031 -3.0008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23706 1.0432 -3.5993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23707 1 2 1 0 23708 2 3 1 0 23709 3 4 2 0 23710 4 5 1 0 23711 5 6 1 0 23712 6 7 1 0 23713 7 8 2 0 23714 8 9 1 0 23715 9 10 2 0 23716 10 11 1 0 23717 10 12 1 0 23718 12 13 2 0 23719 13 7 1 0 23720 13 14 1 0 23721 5 15 2 0 23722 15 16 1 0 23723 16 17 1 0 23724 17 18 1 0 23725 16 19 2 0 23726 19 3 1 0 23727 19 20 1 0 23728 20 21 1 0 23729M END 23730> <ID> (546) 23731688 23732 23733> <NAME> (546) 23734trimethoprim 23735 23736> <SOL> (546) 23737-2.86 23738 23739> <SOL_classification> (546) 23740(B) medium 23741 23742> <smiles> (546) 23743COc2cc(Cc1cnc(N)nc1N)cc(OC)c2OC 23744 23745$$$$ 23746lorazepam 23747 RDKit 2D 23748 23749 21 23 0 0 0 0 0 0 0 0999 V2000 23750 4.1404 -0.0031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23751 2.9404 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23752 2.2325 -1.4158 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23753 0.7442 -1.6517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23754 0.2177 -3.0571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23755 1.1660 -4.2193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23756 0.6342 -5.6218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23757 -0.8464 -5.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23758 -1.7951 -4.7006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23759 -1.2633 -3.2980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23760 -2.0223 -2.3686 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 23761 0.0000 -0.7623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23762 -1.4884 -1.5247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23763 -2.8315 -0.7623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23764 -3.8685 -1.3662 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 23765 -2.8315 0.7623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23766 -1.4884 1.5247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23767 0.0000 0.7623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23768 0.7805 1.6880 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23769 2.2507 1.3976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23770 2.9804 2.3502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23771 1 2 1 0 23772 2 3 1 0 23773 3 4 2 3 23774 4 5 1 0 23775 5 6 2 0 23776 6 7 1 0 23777 7 8 2 0 23778 8 9 1 0 23779 9 10 2 0 23780 10 5 1 0 23781 10 11 1 0 23782 4 12 1 0 23783 12 13 2 0 23784 13 14 1 0 23785 14 15 1 0 23786 14 16 2 0 23787 16 17 1 0 23788 17 18 2 0 23789 18 12 1 0 23790 18 19 1 0 23791 19 20 1 0 23792 20 2 1 0 23793 20 21 2 0 23794M END 23795> <ID> (547) 23796689 23797 23798> <NAME> (547) 23799lorazepam 23800 23801> <SOL> (547) 23802-3.6 23803 23804> <SOL_classification> (547) 23805(A) low 23806 23807> <smiles> (547) 23808OC3N=C(c1ccccc1Cl)c2cc(Cl)ccc2NC3=O 23809 23810$$$$ 23811tolazamide 23812 RDKit 2D 23813 23814 21 22 0 0 0 0 0 0 0 0999 V2000 23815 11.0482 -5.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23816 9.8788 -4.9390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23817 8.8563 -6.0365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23818 7.3946 -5.6997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23819 6.9554 -4.2655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23820 7.9779 -3.1680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23821 9.4396 -3.5047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23822 5.4929 -3.9285 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 23823 4.6751 -4.8068 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23824 4.3234 -3.6597 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23825 5.0525 -2.4938 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23826 3.5900 -2.1568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23827 2.7723 -3.0350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23828 3.1497 -0.7220 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23829 1.6852 -0.3846 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23830 1.3514 1.0778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23831 0.0000 1.7286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23832 -1.3515 1.0777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23833 -1.6852 -0.3847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23834 -0.7500 -1.5574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23835 0.7500 -1.5574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23836 1 2 1 0 23837 2 3 2 0 23838 3 4 1 0 23839 4 5 2 0 23840 5 6 1 0 23841 6 7 2 0 23842 7 2 1 0 23843 5 8 1 0 23844 8 9 2 0 23845 8 10 2 0 23846 8 11 1 0 23847 11 12 1 0 23848 12 13 2 0 23849 12 14 1 0 23850 14 15 1 0 23851 15 16 1 0 23852 16 17 1 0 23853 17 18 1 0 23854 18 19 1 0 23855 19 20 1 0 23856 20 21 1 0 23857 21 15 1 0 23858M END 23859> <ID> (548) 23860690 23861 23862> <NAME> (548) 23863tolazamide 23864 23865> <SOL> (548) 23866-3.68 23867 23868> <SOL_classification> (548) 23869(A) low 23870 23871> <smiles> (548) 23872Cc1ccc(cc1)S(=O)(=O)NC(=O)NN2CCCCCC2 23873 23874$$$$ 23875nitrapyrin 23876 RDKit 2D 23877 23878 11 11 0 0 0 0 0 0 0 0999 V2000 23879 1.2990 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23880 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23881 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23882 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23883 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23884 2.5988 1.5004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23885 3.6384 0.9011 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 23886 2.5984 2.7004 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 23887 3.6377 2.1009 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 23888 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23889 0.0000 -2.7000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 23890 1 2 2 0 23891 2 3 1 0 23892 3 4 2 0 23893 4 5 1 0 23894 2 6 1 0 23895 6 7 1 0 23896 6 8 1 0 23897 6 9 1 0 23898 1 10 1 0 23899 10 5 2 0 23900 10 11 1 0 23901M END 23902> <ID> (549) 23903691 23904 23905> <NAME> (549) 23906nitrapyrin 23907 23908> <SOL> (549) 23909-3.76 23910 23911> <SOL_classification> (549) 23912(A) low 23913 23914> <smiles> (549) 23915n(c(ccc1)C(Cl)(Cl)Cl)c1Cl 23916 23917$$$$ 23918kasugamycin 23919 RDKit 2D 23920 23921 20 20 0 0 0 0 0 0 0 0999 V2000 23922 3.8916 -4.9570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23923 3.8933 -3.7570 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23924 4.9336 -3.1588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23925 2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23926 1.5548 -3.6021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23927 2.5973 -1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23928 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23929 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23930 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23931 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23932 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23933 -2.5972 -1.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23934 -2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23935 -1.5548 -3.6021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23936 -3.8933 -3.7570 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23937 -3.8912 -5.2578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23938 -4.9292 -5.8600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23939 -3.8889 -6.4578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23940 -2.8509 -5.8560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23941 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23942 1 2 1 0 23943 2 3 1 0 23944 2 4 1 0 23945 4 5 2 0 23946 4 6 1 0 23947 6 7 1 0 23948 7 8 2 0 23949 8 9 1 0 23950 9 10 2 0 23951 10 11 1 0 23952 11 12 1 0 23953 12 13 1 0 23954 13 14 2 0 23955 13 15 1 0 23956 15 16 1 0 23957 16 17 1 0 23958 16 18 1 0 23959 16 19 1 0 23960 11 20 2 0 23961 20 7 1 0 23962M END 23963> <ID> (550) 23964693 23965 23966> <NAME> (550) 23967kasugamycin 23968 23969> <SOL> (550) 23970-2.93 23971 23972> <SOL_classification> (550) 23973(B) medium 23974 23975> <smiles> (550) 23976CN(C)C(=O)Nc1cccc(OC(=O)NC(C)(C)C)c1 23977 23978$$$$ 23979flurbiprofen 23980 RDKit 2D 23981 23982 18 19 0 0 0 0 0 0 0 0999 V2000 23983 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23984 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23985 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23986 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23987 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23988 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23989 0.0000 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23990 -1.2978 -3.7529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23991 -2.3380 -3.1546 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 23992 -1.2955 -5.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23993 0.0048 -6.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23994 0.0102 -7.5017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23995 -1.0270 -8.1051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23996 1.3123 -8.2482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23997 1.3166 -9.4482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23998 2.3495 -7.6447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23999 1.3026 -5.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24000 1.3002 -3.7488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24001 1 2 2 0 24002 2 3 1 0 24003 3 4 2 0 24004 4 5 1 0 24005 5 6 2 0 24006 6 1 1 0 24007 6 7 1 0 24008 7 8 2 0 24009 8 9 1 0 24010 8 10 1 0 24011 10 11 2 0 24012 11 12 1 0 24013 12 13 1 0 24014 12 14 1 0 24015 14 15 2 0 24016 14 16 1 0 24017 11 17 1 0 24018 17 18 2 0 24019 18 7 1 0 24020M END 24021> <ID> (551) 24022694 24023 24024> <NAME> (551) 24025flurbiprofen 24026 24027> <SOL> (551) 24028-4.49 24029 24030> <SOL_classification> (551) 24031(A) low 24032 24033> <smiles> (551) 24034c1ccccc1c2c(F)cc(C(C)C(=O)O)cc2 24035 24036$$$$ 24037ditalimfos 24038 RDKit 2D 24039 24040 19 20 0 0 0 0 0 0 0 0999 V2000 24041 6.9131 2.4056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24042 6.3243 1.3600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24043 4.8236 1.3429 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24044 4.0872 0.0351 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 24045 4.6987 -0.9974 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 24046 5.6171 0.0499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24047 6.3808 -1.2421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24048 7.5807 -1.2305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24049 2.5889 0.0182 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24050 1.7138 1.2033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24051 2.0825 2.3453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24052 0.2917 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24053 -1.0028 1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24054 -2.3155 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24055 -2.3155 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24056 -1.0028 -1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24057 0.2917 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24058 1.7138 -1.2033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24059 2.0907 -2.3426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24060 1 2 1 0 24061 2 3 1 0 24062 3 4 1 0 24063 4 5 2 0 24064 4 6 1 0 24065 6 7 1 0 24066 7 8 1 0 24067 4 9 1 0 24068 9 10 1 0 24069 10 11 2 0 24070 10 12 1 0 24071 12 13 2 0 24072 13 14 1 0 24073 14 15 2 0 24074 15 16 1 0 24075 16 17 2 0 24076 17 12 1 0 24077 17 18 1 0 24078 18 9 1 0 24079 18 19 2 0 24080M END 24081> <ID> (552) 24082695 24083 24084> <NAME> (552) 24085ditalimfos 24086 24087> <SOL> (552) 24088-3.35 24089 24090> <SOL_classification> (552) 24091(A) low 24092 24093> <smiles> (552) 24094CCOP(=S)(OCC)N2C(=O)c1ccccc1C2=O 24095 24096$$$$ 24097carboxin 24098 RDKit 2D 24099 24100 16 17 0 0 0 0 0 0 0 0999 V2000 24101 2.3383 -1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24102 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24103 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24104 0.0000 1.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 24105 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24106 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24107 0.0000 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24108 2.5972 1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24109 3.6375 0.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24110 2.5951 3.0039 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24111 3.8933 3.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24112 3.8933 5.2571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24113 5.1924 6.0071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24114 6.4914 5.2571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24115 6.4915 3.7571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24116 5.1925 3.0071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24117 1 2 1 0 24118 2 3 2 3 24119 3 4 1 0 24120 4 5 1 0 24121 5 6 1 0 24122 6 7 1 0 24123 7 2 1 0 24124 3 8 1 0 24125 8 9 2 0 24126 8 10 1 0 24127 10 11 1 0 24128 11 12 2 0 24129 12 13 1 0 24130 13 14 2 0 24131 14 15 1 0 24132 15 16 2 0 24133 16 11 1 0 24134M END 24135> <ID> (553) 24136696 24137 24138> <NAME> (553) 24139carboxin 24140 24141> <SOL> (553) 24142-3.14 24143 24144> <SOL_classification> (553) 24145(A) low 24146 24147> <smiles> (553) 24148CC1=C(SCCO1)C(=O)Nc2ccccc2 24149 24150$$$$ 24151chlordimenform 24152 RDKit 2D 24153 24154 13 13 0 0 0 0 0 0 0 0999 V2000 24155 6.2387 -0.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24156 5.2003 -1.4932 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24157 5.2024 -2.6932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24158 3.8990 -0.7455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24159 2.6003 -1.4977 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24160 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24161 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24162 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24163 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24164 -2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 24165 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24166 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24167 0.0000 -2.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24168 1 2 1 0 24169 2 3 1 0 24170 2 4 1 0 24171 4 5 2 3 24172 5 6 1 0 24173 6 7 2 0 24174 7 8 1 0 24175 8 9 2 0 24176 9 10 1 0 24177 9 11 1 0 24178 11 12 2 0 24179 12 6 1 0 24180 12 13 1 0 24181M END 24182> <ID> (554) 24183698 24184 24185> <NAME> (554) 24186chlordimenform 24187 24188> <SOL> (554) 24189-2.86 24190 24191> <SOL_classification> (554) 24192(B) medium 24193 24194> <smiles> (554) 24195CN(C)C=Nc1ccc(Cl)cc1C 24196 24197$$$$ 24198nifuroxime 24199 RDKit 2D 24200 24201 11 11 0 0 0 0 0 0 0 0999 V2000 24202 0.7500 -1.0323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24203 1.2135 0.3943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24204 2.6375 0.8603 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24205 2.8853 2.0344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24206 3.5307 0.0589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24207 0.0000 1.2760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24208 -1.2135 0.3943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24209 -0.7500 -1.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24210 -1.6281 -2.2462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24211 -1.0157 -3.6164 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24212 -1.7190 -4.5887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24213 1 2 1 0 24214 2 3 1 0 24215 3 4 1 0 24216 3 5 2 0 24217 2 6 2 0 24218 6 7 1 0 24219 7 8 2 0 24220 8 1 1 0 24221 8 9 1 0 24222 9 10 2 3 24223 10 11 1 0 24224M CHG 2 3 1 4 -1 24225M END 24226> <ID> (555) 24227699 24228 24229> <NAME> (555) 24230nifuroxime 24231 24232> <SOL> (555) 24233-2.19 24234 24235> <SOL_classification> (555) 24236(B) medium 24237 24238> <smiles> (555) 24239o1c(N(=O)(=O))ccc1C=NO 24240 24241$$$$ 24242dioxacarb 24243 RDKit 2D 24244 24245 16 17 0 0 0 0 0 0 0 0999 V2000 24246 6.2387 -0.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24247 5.2003 -1.4932 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24248 3.8990 -0.7455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24249 3.8969 0.4545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24250 2.6003 -1.4977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24251 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24252 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24253 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24254 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24255 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24256 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24257 0.0000 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24258 -1.2122 -3.8625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24259 -0.7464 -5.2884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24260 0.7536 -5.2860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24261 1.2149 -3.8587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24262 1 2 1 0 24263 2 3 1 0 24264 3 4 2 0 24265 3 5 1 0 24266 5 6 1 0 24267 6 7 2 0 24268 7 8 1 0 24269 8 9 2 0 24270 9 10 1 0 24271 10 11 2 0 24272 11 6 1 0 24273 11 12 1 0 24274 12 13 1 0 24275 13 14 1 0 24276 14 15 1 0 24277 15 16 1 0 24278 16 12 1 0 24279M END 24280> <ID> (556) 24281700 24282 24283> <NAME> (556) 24284dioxacarb 24285 24286> <SOL> (556) 24287-1.57 24288 24289> <SOL_classification> (556) 24290(B) medium 24291 24292> <smiles> (556) 24293CNC(=O)Oc1ccccc1C2OCCO2 24294 24295$$$$ 24296ibuprofen 24297 RDKit 2D 24298 24299 15 15 0 0 0 0 0 0 0 0999 V2000 24300 3.6331 -3.6060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24301 2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24302 1.5548 -3.6021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24303 2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24304 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24305 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24306 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24307 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24308 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24309 -2.6003 1.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24310 -3.8990 0.7455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24311 -4.9395 1.3433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24312 -3.8969 -0.4545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24313 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24314 3.6375 -0.9049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24315 1 2 2 0 24316 2 3 1 0 24317 2 4 1 0 24318 4 5 1 0 24319 5 6 2 0 24320 6 7 1 0 24321 7 8 2 0 24322 8 9 1 0 24323 8 10 1 0 24324 10 11 1 0 24325 11 12 1 0 24326 11 13 1 0 24327 5 14 1 0 24328 14 9 2 0 24329 4 15 1 0 24330M END 24331> <ID> (557) 24332701 24333 24334> <NAME> (557) 24335ibuprofen 24336 24337> <SOL> (557) 24338-3.99 24339 24340> <SOL_classification> (557) 24341(A) low 24342 24343> <smiles> (557) 24344O=C(O)C(c(ccc(c1)CC(C)C)c1)C 24345 24346$$$$ 24347naprosyn 24348 RDKit 2D 24349 24350 17 18 0 0 0 0 0 0 0 0999 V2000 24351 -3.9072 2.7019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24352 -3.9091 1.5019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24353 -2.6111 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24354 -2.6111 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24355 -1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24356 0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24357 1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24358 2.5929 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24359 2.5929 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24360 1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24361 0.0000 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24362 -1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24363 3.8942 -1.4964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24364 3.8963 -2.6964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24365 5.1929 -0.7441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24366 5.1908 0.4559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24367 6.2333 -1.3420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24368 1 2 1 0 24369 2 3 1 0 24370 3 4 2 0 24371 4 5 1 0 24372 5 6 2 0 24373 6 7 1 0 24374 7 8 2 0 24375 8 9 1 0 24376 9 10 2 0 24377 10 11 1 0 24378 11 6 1 0 24379 11 12 2 0 24380 12 3 1 0 24381 8 13 1 0 24382 13 14 1 0 24383 13 15 1 0 24384 15 16 1 0 24385 15 17 2 0 24386M END 24387> <ID> (558) 24388703 24389 24390> <NAME> (558) 24391naprosyn 24392 24393> <SOL> (558) 24394-4.16 24395 24396> <SOL_classification> (558) 24397(A) low 24398 24399> <smiles> (558) 24400COc2ccc1cc(ccc1c2)C(C)C(O)=O 24401 24402$$$$ 24403benznidazole 24404 RDKit 2D 24405 24406 19 20 0 0 0 0 0 0 0 0999 V2000 24407 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24408 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24409 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24410 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24411 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24412 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24413 0.0031 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24414 1.3039 -3.7494 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24415 1.3070 -5.2502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24416 0.2688 -5.8520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24417 2.6078 -5.9988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24418 2.6109 -7.4996 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24419 3.8244 -8.3594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24420 5.2467 -7.8885 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24421 6.1435 -8.6858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24422 5.4892 -6.7132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24423 3.3609 -9.7860 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24424 1.8609 -9.7860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24425 1.3974 -8.3594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24426 1 2 2 0 24427 2 3 1 0 24428 3 4 2 0 24429 4 5 1 0 24430 5 6 2 0 24431 6 1 1 0 24432 6 7 1 0 24433 7 8 1 0 24434 8 9 1 0 24435 9 10 2 0 24436 9 11 1 0 24437 11 12 1 0 24438 12 13 1 0 24439 13 14 1 0 24440 14 15 1 0 24441 14 16 2 0 24442 13 17 2 3 24443 17 18 1 0 24444 18 19 2 3 24445 19 12 1 0 24446M CHG 2 14 1 15 -1 24447M END 24448> <ID> (559) 24449704 24450 24451> <NAME> (559) 24452benznidazole 24453 24454> <SOL> (559) 24455-2.81 24456 24457> <SOL_classification> (559) 24458(B) medium 24459 24460> <smiles> (559) 24461c1ccccc1CNC(=O)CN2C(N(=O)=O)=NC=C2 24462 24463$$$$ 24464fenbufen 24465 RDKit 2D 24466 24467 19 20 0 0 0 0 0 0 0 0999 V2000 24468 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24469 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24470 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24471 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24472 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24473 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24474 0.0000 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24475 -1.2978 -3.7529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24476 -1.2955 -5.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24477 0.0048 -6.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24478 0.0102 -7.5017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24479 -1.0270 -8.1051 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24480 1.3123 -8.2482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24481 1.3177 -9.7490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24482 2.6197 -10.4955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24483 2.6241 -11.6955 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24484 3.6570 -9.8920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24485 1.3026 -5.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24486 1.3002 -3.7488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24487 1 2 2 0 24488 2 3 1 0 24489 3 4 2 0 24490 4 5 1 0 24491 5 6 2 0 24492 6 1 1 0 24493 6 7 1 0 24494 7 8 2 0 24495 8 9 1 0 24496 9 10 2 0 24497 10 11 1 0 24498 11 12 2 0 24499 11 13 1 0 24500 13 14 1 0 24501 14 15 1 0 24502 15 16 2 0 24503 15 17 1 0 24504 10 18 1 0 24505 18 19 2 0 24506 19 7 1 0 24507M END 24508> <ID> (560) 24509705 24510 24511> <NAME> (560) 24512fenbufen 24513 24514> <SOL> (560) 24515-5.06 24516 24517> <SOL_classification> (560) 24518(A) low 24519 24520> <smiles> (560) 24521c1ccccc1c2ccc(C(=O)CCC(=O)O)cc2 24522 24523$$$$ 24524minoxidil 24525 RDKit 2D 24526 24527 15 16 0 0 0 0 0 0 0 0999 V2000 24528 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24529 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24530 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24531 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24532 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24533 0.0000 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24534 0.0000 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24535 -1.2978 -3.7529 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24536 -1.2955 -5.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24537 -2.3337 -5.8546 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24538 0.0048 -6.0009 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24539 0.0067 -7.2009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24540 1.3026 -5.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24541 2.3428 -5.8471 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24542 1.3002 -3.7488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24543 1 2 1 0 24544 2 3 1 0 24545 3 4 1 0 24546 4 5 1 0 24547 5 6 1 0 24548 6 1 1 0 24549 6 7 1 0 24550 7 8 2 0 24551 8 9 1 0 24552 9 10 1 0 24553 9 11 2 0 24554 11 12 1 0 24555 11 13 1 0 24556 13 14 1 0 24557 13 15 2 0 24558 15 7 1 0 24559M CHG 2 11 1 12 -1 24560M END 24561> <ID> (561) 24562706 24563 24564> <NAME> (561) 24565minoxidil 24566 24567> <SOL> (561) 24568-1.98 24569 24570> <SOL_classification> (561) 24571(B) medium 24572 24573> <smiles> (561) 24574C1CCCCN1c2nc(N)n(=O)c(N)c2 24575 24576$$$$ 24577tetroxoprim 24578 RDKit 2D 24579 24580 24 25 0 0 0 0 0 0 0 0999 V2000 24581 1.2990 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24582 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24583 2.3383 1.3500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24584 0.0000 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24585 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24586 -2.3383 1.3500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24587 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24588 -2.5972 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24589 -2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24590 -3.8915 -3.7585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24591 -3.8863 -5.2585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24592 -5.1850 -6.0107 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24593 -6.2255 -5.4129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24594 -2.5847 -6.0040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24595 -2.5764 -7.5048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24596 -1.2730 -8.2489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24597 -1.2647 -9.7497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24598 0.0387 -10.4937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24599 0.0453 -11.6937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24600 -1.2883 -5.2495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24601 0.0156 -5.9927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24602 1.0519 -5.3877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24603 -1.2935 -3.7495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24604 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24605 1 2 2 0 24606 2 3 1 0 24607 2 4 1 0 24608 4 5 2 0 24609 5 6 1 0 24610 5 7 1 0 24611 7 8 1 0 24612 8 9 1 0 24613 9 10 2 0 24614 10 11 1 0 24615 11 12 1 0 24616 12 13 1 0 24617 11 14 2 0 24618 14 15 1 0 24619 15 16 1 0 24620 16 17 1 0 24621 17 18 1 0 24622 18 19 1 0 24623 14 20 1 0 24624 20 21 1 0 24625 21 22 1 0 24626 20 23 2 0 24627 23 9 1 0 24628 7 24 2 0 24629 24 1 1 0 24630M END 24631> <ID> (562) 24632708 24633 24634> <NAME> (562) 24635tetroxoprim 24636 24637> <SOL> (562) 24638-2.1 24639 24640> <SOL_classification> (562) 24641(B) medium 24642 24643> <smiles> (562) 24644n1c(N)nc(N)c(Cc2cc(OC)c(OCCOC)c(OC)c2)c1 24645 24646$$$$ 24647sufentanil 24648 RDKit 2D 24649 24650 27 29 0 0 0 0 0 0 0 0999 V2000 24651 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24652 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24653 0.0000 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24654 -0.0031 3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24655 -1.3039 3.7494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24656 -1.3070 5.2502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24657 -2.5205 6.1100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24658 -2.0570 7.5366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24659 -0.5570 7.5366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24660 -0.0935 6.1100 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 24661 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24662 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24663 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24664 -1.2999 -2.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24665 -2.6000 -1.4586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24666 -3.6394 -2.0584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24667 1.3002 -2.2087 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24668 2.6012 -1.4605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24669 2.6029 -0.2605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24670 3.9001 -2.2123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24671 4.9404 -1.6141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24672 1.3013 -3.7096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24673 0.0026 -4.4606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24674 0.0035 -5.9606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24675 1.3030 -6.7098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24676 2.6016 -5.9590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24677 2.6007 -4.4590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24678 1 2 1 0 24679 2 3 1 0 24680 3 4 1 0 24681 4 5 1 0 24682 5 6 1 0 24683 6 7 2 3 24684 7 8 1 0 24685 8 9 2 3 24686 9 10 1 0 24687 10 6 1 0 24688 3 11 1 0 24689 11 12 1 0 24690 12 13 1 0 24691 13 1 1 0 24692 13 14 1 0 24693 14 15 1 0 24694 15 16 1 0 24695 13 17 1 0 24696 17 18 1 0 24697 18 19 2 0 24698 18 20 1 0 24699 20 21 1 0 24700 17 22 1 0 24701 22 23 2 0 24702 23 24 1 0 24703 24 25 2 0 24704 25 26 1 0 24705 26 27 2 0 24706 27 22 1 0 24707M END 24708> <ID> (563) 24709709 24710 24711> <NAME> (563) 24712sufentanil 24713 24714> <SOL> (563) 24715-3.71 24716 24717> <SOL_classification> (563) 24718(A) low 24719 24720> <smiles> (563) 24721C1CN(CCC2=CC=CS2)CCC1(COC)N(C(=O)CC)c3ccccc3 24722 24723$$$$ 24724flutriafol 24725 RDKit 2D 24726 24727 22 24 0 0 0 0 0 0 0 0999 V2000 24728 -0.0500 -3.1312 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24729 -1.0545 -4.2451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24730 -0.3055 -5.5447 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24731 1.1619 -5.2340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24732 1.3010 -3.7533 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24733 2.5997 -3.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24734 2.5988 -1.5004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24735 3.6378 -0.9001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24736 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24737 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24738 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24739 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24740 -2.3383 1.3500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 24741 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24742 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24743 3.8988 -2.2502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24744 3.8996 -3.7502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24745 5.1990 -4.4995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24746 6.4976 -3.7489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24747 6.4969 -2.2489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24748 5.1975 -1.4995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24749 5.1969 -0.2995 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 24750 1 2 2 0 24751 2 3 1 0 24752 3 4 2 0 24753 4 5 1 0 24754 5 1 1 0 24755 5 6 1 0 24756 6 7 1 0 24757 7 8 1 0 24758 7 9 1 0 24759 9 10 2 0 24760 10 11 1 0 24761 11 12 2 0 24762 12 13 1 0 24763 12 14 1 0 24764 14 15 2 0 24765 15 9 1 0 24766 7 16 1 0 24767 16 17 2 0 24768 17 18 1 0 24769 18 19 2 0 24770 19 20 1 0 24771 20 21 2 0 24772 21 16 1 0 24773 21 22 1 0 24774M END 24775> <ID> (564) 24776710 24777 24778> <NAME> (564) 24779flutriafol 24780 24781> <SOL> (564) 24782-3.37 24783 24784> <SOL_classification> (564) 24785(A) low 24786 24787> <smiles> (564) 24788n1cncn1CC(O)(c2ccc(F)cc2)c3ccccc3F 24789 24790$$$$ 247915-fluorouracil 24792 RDKit 2D 24793 24794 9 9 0 0 0 0 0 0 0 0999 V2000 24795 1.2990 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24796 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24797 2.3383 1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24798 0.0000 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24799 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24800 -2.3383 1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24801 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24802 -2.3383 -1.3500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 24803 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24804 1 2 1 0 24805 2 3 2 0 24806 2 4 1 0 24807 4 5 1 0 24808 5 6 2 0 24809 5 7 1 0 24810 7 8 1 0 24811 7 9 2 3 24812 9 1 1 0 24813M END 24814> <ID> (565) 24815711 24816 24817> <NAME> (565) 248185-fluorouracil 24819 24820> <SOL> (565) 24821-1.07 24822 24823> <SOL_classification> (565) 24824(B) medium 24825 24826> <smiles> (565) 24827N1C(=O)NC(=O)C(F)=C1 24828 24829$$$$ 248302-(1H)quinolinone 24831 RDKit 2D 24832 24833 11 12 0 0 0 0 0 0 0 0999 V2000 24834 -2.6111 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24835 -2.6111 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24836 -1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24837 0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24838 1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24839 2.5929 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24840 2.5929 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24841 3.6321 1.3486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24842 1.2964 1.4973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24843 0.0000 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24844 -1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24845 1 2 2 0 24846 2 3 1 0 24847 3 4 2 0 24848 4 5 1 0 24849 5 6 2 3 24850 6 7 1 0 24851 7 8 2 0 24852 7 9 1 0 24853 9 10 1 0 24854 10 4 1 0 24855 10 11 2 0 24856 11 1 1 0 24857M END 24858> <ID> (566) 24859713 24860 24861> <NAME> (566) 248622-(1H)quinolinone 24863 24864> <SOL> (566) 24865-2.14 24866 24867> <SOL_classification> (566) 24868(B) medium 24869 24870> <smiles> (566) 24871c1ccc2C=CC(=O)N(H)c2c1 24872 24873$$$$ 24874methyl_hydrazine 24875 RDKit 2D 24876 24877 3 2 0 0 0 0 0 0 0 0999 V2000 24878 0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24879 1.3000 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24880 2.3394 0.1503 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24881 1 2 1 0 24882 2 3 1 0 24883M END 24884> <ID> (567) 24885714 24886 24887> <NAME> (567) 24888methyl_hydrazine 24889 24890> <SOL> (567) 248911.34 24892 24893> <SOL_classification> (567) 24894(C) high 24895 24896> <smiles> (567) 24897CNN 24898 24899$$$$ 249005-methyluracil 24901 RDKit 2D 24902 24903 9 9 0 0 0 0 0 0 0 0999 V2000 24904 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24905 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24906 2.3383 1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24907 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24908 0.0000 2.7000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24909 -1.2990 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24910 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24911 -2.3383 -1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24912 0.0000 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24913 1 2 2 3 24914 2 3 1 0 24915 2 4 1 0 24916 4 5 2 0 24917 4 6 1 0 24918 6 7 1 0 24919 7 8 2 0 24920 7 9 1 0 24921 9 1 1 0 24922M END 24923> <ID> (568) 24924715 24925 24926> <NAME> (568) 249275-methyluracil 24928 24929> <SOL> (568) 24930-1.52 24931 24932> <SOL_classification> (568) 24933(B) medium 24934 24935> <smiles> (568) 24936C1=C(C)C(=O)NC(=O)N1 24937 24938$$$$ 24939uracil 24940 RDKit 2D 24941 24942 8 8 0 0 0 0 0 0 0 0999 V2000 24943 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24944 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24945 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24946 0.0000 2.7000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24947 -1.2990 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24948 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24949 -2.3383 -1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24950 0.0000 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24951 1 2 2 3 24952 2 3 1 0 24953 3 4 2 0 24954 3 5 1 0 24955 5 6 1 0 24956 6 7 2 0 24957 6 8 1 0 24958 8 1 1 0 24959M END 24960> <ID> (569) 24961716 24962 24963> <NAME> (569) 24964uracil 24965 24966> <SOL> (569) 24967-1.48 24968 24969> <SOL_classification> (569) 24970(B) medium 24971 24972> <smiles> (569) 24973C1=CC(=O)NC(=O)N1 24974 24975$$$$ 249762-ethyl-2-phenylgluterimide 24977 RDKit 2D 24978 24979 16 17 0 0 0 0 0 0 0 0999 V2000 24980 2.2707 -2.8808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24981 1.2626 -2.2300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24982 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24983 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24984 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24985 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24986 -2.3383 1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24987 -1.2990 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24988 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24989 0.0000 -2.7000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24990 2.5629 0.0216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24991 3.8799 -0.6963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24992 5.1602 0.0853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24993 5.1235 1.5848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24994 3.8064 2.3028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24995 2.5262 1.5212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24996 1 2 1 0 24997 2 3 1 0 24998 3 4 1 0 24999 4 5 1 0 25000 5 6 1 0 25001 6 7 2 0 25002 6 8 1 0 25003 8 9 1 0 25004 9 3 1 0 25005 9 10 2 0 25006 3 11 1 0 25007 11 12 2 0 25008 12 13 1 0 25009 13 14 2 0 25010 14 15 1 0 25011 15 16 2 0 25012 16 11 1 0 25013M END 25014> <ID> (570) 25015718 25016 25017> <NAME> (570) 250182-ethyl-2-phenylgluterimide 25019 25020> <SOL> (570) 25021-2.34 25022 25023> <SOL_classification> (570) 25024(B) medium 25025 25026> <smiles> (570) 25027CCC1(CCC(=O)NC1=O)c2ccccc2 25028 25029$$$$ 25030N-nitrosopiperidine 25031 RDKit 2D 25032 25033 8 8 0 0 0 0 0 0 0 0999 V2000 25034 2.5956 -2.7031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25035 2.5973 -1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25036 1.2990 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25037 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25038 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25039 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25040 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25041 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25042 1 2 2 0 25043 2 3 1 0 25044 3 4 1 0 25045 4 5 1 0 25046 5 6 1 0 25047 6 7 1 0 25048 3 8 1 0 25049 8 7 1 0 25050M END 25051> <ID> (571) 25052719 25053 25054> <NAME> (571) 25055N-nitrosopiperidine 25056 25057> <SOL> (571) 25058-0.17 25059 25060> <SOL_classification> (571) 25061(C) high 25062 25063> <smiles> (571) 25064O=NN(CCCC1)C1 25065 25066$$$$ 25067azobenzene 25068 RDKit 2D 25069 25070 14 15 0 0 0 0 0 0 0 0999 V2000 25071 2.5951 -3.0039 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25072 2.5973 -1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25073 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25074 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25075 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25076 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25077 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25078 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25079 3.8933 -3.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25080 3.8934 -5.2570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25081 5.1924 -6.0070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25082 6.4915 -5.2571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25083 6.4915 -3.7571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25084 5.1925 -3.0070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25085 1 2 2 3 25086 2 3 1 0 25087 3 4 2 0 25088 4 5 1 0 25089 5 6 2 0 25090 6 7 1 0 25091 3 8 1 0 25092 8 7 2 0 25093 1 9 1 0 25094 9 10 2 0 25095 10 11 1 0 25096 11 12 2 0 25097 12 13 1 0 25098 9 14 1 0 25099 14 13 2 0 25100M END 25101> <ID> (572) 25102720 25103 25104> <NAME> (572) 25105azobenzene 25106 25107> <SOL> (572) 25108-4.45 25109 25110> <SOL_classification> (572) 25111(A) low 25112 25113> <smiles> (572) 25114N(=Nc(cccc1)c1)c(cccc2)c2 25115 25116$$$$ 25117N-methylmorpholine 25118 RDKit 2D 25119 25120 7 7 0 0 0 0 0 0 0 0999 V2000 25121 1.2990 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25122 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25123 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25124 -1.2990 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25125 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25126 -2.3383 1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25127 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25128 1 2 1 0 25129 2 3 1 0 25130 3 4 1 0 25131 4 5 1 0 25132 4 6 1 0 25133 1 7 1 0 25134 7 5 1 0 25135M END 25136> <ID> (573) 25137721 25138 25139> <NAME> (573) 25140N-methylmorpholine 25141 25142> <SOL> (573) 251431 25144 25145> <SOL_classification> (573) 25146(C) high 25147 25148> <smiles> (573) 25149O(CCN(C1)C)C1 25150 25151$$$$ 25152piperidine 25153 RDKit 2D 25154 25155 6 6 0 0 0 0 0 0 0 0999 V2000 25156 1.2990 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25157 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25158 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25159 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25160 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25161 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25162 1 2 1 0 25163 2 3 1 0 25164 3 4 1 0 25165 4 5 1 0 25166 1 6 1 0 25167 6 5 1 0 25168M END 25169> <ID> (574) 25170723 25171 25172> <NAME> (574) 25173piperidine 25174 25175> <SOL> (574) 251761.07 25177 25178> <SOL_classification> (574) 25179(C) high 25180 25181> <smiles> (574) 25182N(CCCC1)C1 25183 25184$$$$ 25185morpholine 25186 RDKit 2D 25187 25188 6 6 0 0 0 0 0 0 0 0999 V2000 25189 1.2990 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25190 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25191 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25192 -1.2990 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25193 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25194 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25195 1 2 1 0 25196 2 3 1 0 25197 3 4 1 0 25198 4 5 1 0 25199 1 6 1 0 25200 6 5 1 0 25201M END 25202> <ID> (575) 25203724 25204 25205> <NAME> (575) 25206morpholine 25207 25208> <SOL> (575) 252091.06 25210 25211> <SOL_classification> (575) 25212(C) high 25213 25214> <smiles> (575) 25215O(CCNC1)C1 25216 25217$$$$ 25218pyrrolidine 25219 RDKit 2D 25220 25221 5 5 0 0 0 0 0 0 0 0999 V2000 25222 0.7500 -1.0323 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25223 1.2135 0.3943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25224 0.0000 1.2760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25225 -1.2135 0.3943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25226 -0.7500 -1.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25227 1 2 1 0 25228 2 3 1 0 25229 3 4 1 0 25230 1 5 1 0 25231 5 4 1 0 25232M END 25233> <ID> (576) 25234725 25235 25236> <NAME> (576) 25237pyrrolidine 25238 25239> <SOL> (576) 252401.15 25241 25242> <SOL_classification> (576) 25243(C) high 25244 25245> <smiles> (576) 25246N(CCC1)C1 25247 25248$$$$ 252492-cyanoguanidine 25250 RDKit 2D 25251 25252 6 5 0 0 0 0 0 0 0 0999 V2000 25253 0.2606 0.1503 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25254 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25255 2.6000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25256 3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25257 4.9394 1.3497 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25258 1.3000 1.9500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25259 1 2 1 0 25260 2 3 2 3 25261 3 4 1 0 25262 4 5 3 0 25263 2 6 1 0 25264M END 25265> <ID> (577) 25266726 25267 25268> <NAME> (577) 252692-cyanoguanidine 25270 25271> <SOL> (577) 25272-0.31 25273 25274> <SOL_classification> (577) 25275(C) high 25276 25277> <smiles> (577) 25278NC(=NC(#N))N 25279 25280$$$$ 252811-methyluracil 25282 RDKit 2D 25283 25284 9 9 0 0 0 0 0 0 0 0999 V2000 25285 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25286 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25287 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25288 0.0000 2.7000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25289 -1.2990 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25290 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25291 -2.3383 -1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25292 0.0000 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25293 0.0000 -2.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25294 1 2 2 3 25295 2 3 1 0 25296 3 4 2 0 25297 3 5 1 0 25298 5 6 1 0 25299 6 7 2 0 25300 6 8 1 0 25301 8 1 1 0 25302 8 9 1 0 25303M END 25304> <ID> (578) 25305728 25306 25307> <NAME> (578) 253081-methyluracil 25309 25310> <SOL> (578) 25311-0.8 25312 25313> <SOL_classification> (578) 25314(C) high 25315 25316> <smiles> (578) 25317C1=CC(=O)NC(=O)N1C 25318 25319$$$$ 25320pyrrolidone 25321 RDKit 2D 25322 25323 6 6 0 0 0 0 0 0 0 0999 V2000 25324 1.4553 -2.0031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25325 0.7500 -1.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25326 1.2135 0.3943 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25327 0.0000 1.2760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25328 -1.2135 0.3943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25329 -0.7500 -1.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25330 1 2 2 0 25331 2 3 1 0 25332 3 4 1 0 25333 4 5 1 0 25334 2 6 1 0 25335 6 5 1 0 25336M END 25337> <ID> (579) 25338729 25339 25340> <NAME> (579) 25341pyrrolidone 25342 25343> <SOL> (579) 253441.07 25345 25346> <SOL_classification> (579) 25347(C) high 25348 25349> <smiles> (579) 25350O=C(NCC1)C1 25351 25352$$$$ 25353N-methylpiperidine 25354 RDKit 2D 25355 25356 7 7 0 0 0 0 0 0 0 0999 V2000 25357 1.2990 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25358 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25359 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25360 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25361 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25362 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25363 2.3383 -1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25364 1 2 1 0 25365 2 3 1 0 25366 3 4 1 0 25367 4 5 1 0 25368 1 6 1 0 25369 6 5 1 0 25370 1 7 1 0 25371M END 25372> <ID> (580) 25373730 25374 25375> <NAME> (580) 25376N-methylpiperidine 25377 25378> <SOL> (580) 253790.23 25380 25381> <SOL_classification> (580) 25382(C) high 25383 25384> <smiles> (580) 25385N(CCCC1)(C1)C 25386 25387$$$$ 25388N-methyl-2-pyridone 25389 RDKit 2D 25390 25391 8 8 0 0 0 0 0 0 0 0999 V2000 25392 2.3383 -1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25393 1.2990 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25394 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25395 2.3383 1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25396 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25397 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25398 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25399 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25400 1 2 1 0 25401 2 3 1 0 25402 3 4 2 0 25403 3 5 1 0 25404 5 6 2 3 25405 6 7 1 0 25406 7 8 2 3 25407 8 2 1 0 25408M END 25409> <ID> (581) 25410731 25411 25412> <NAME> (581) 25413N-methyl-2-pyridone 25414 25415> <SOL> (581) 254160.96 25417 25418> <SOL_classification> (581) 25419(C) high 25420 25421> <smiles> (581) 25422CN1C(=O)C=CC=C1 25423 25424$$$$ 25425acrylonitrile 25426 RDKit 2D 25427 25428 4 3 0 0 0 0 0 0 0 0999 V2000 25429 0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25430 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25431 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25432 3.6394 -0.5997 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25433 1 2 2 0 25434 2 3 1 0 25435 3 4 3 0 25436M END 25437> <ID> (582) 25438733 25439 25440> <NAME> (582) 25441acrylonitrile 25442 25443> <SOL> (582) 254440.15 25445 25446> <SOL_classification> (582) 25447(C) high 25448 25449> <smiles> (582) 25450C=CC#N 25451 25452$$$$ 25453benzonitrile 25454 RDKit 2D 25455 25456 8 8 0 0 0 0 0 0 0 0999 V2000 25457 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25458 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25459 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25460 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25461 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25462 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25463 0.0000 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25464 0.0000 -4.2008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25465 1 2 2 0 25466 2 3 1 0 25467 3 4 2 0 25468 4 5 1 0 25469 5 6 2 0 25470 6 1 1 0 25471 6 7 1 0 25472 7 8 3 0 25473M END 25474> <ID> (583) 25475734 25476 25477> <NAME> (583) 25478benzonitrile 25479 25480> <SOL> (583) 25481-1 25482 25483> <SOL_classification> (583) 25484(B) medium 25485 25486> <smiles> (583) 25487c1ccccc1C#N 25488 25489$$$$ 25490phthalonitrile 25491 RDKit 2D 25492 25493 10 10 0 0 0 0 0 0 0 0999 V2000 25494 3.6380 -2.1004 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25495 2.5988 -1.5004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25496 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25497 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25498 2.5988 1.5004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25499 3.6380 2.1004 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25500 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25501 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25502 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25503 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25504 1 2 3 0 25505 2 3 1 0 25506 3 4 2 0 25507 4 5 1 0 25508 5 6 3 0 25509 4 7 1 0 25510 7 8 2 0 25511 8 9 1 0 25512 3 10 1 0 25513 10 9 2 0 25514M END 25515> <ID> (584) 25516735 25517 25518> <NAME> (584) 25519phthalonitrile 25520 25521> <SOL> (584) 25522-2.38 25523 25524> <SOL_classification> (584) 25525(B) medium 25526 25527> <smiles> (584) 25528N#Cc(c(C#N)ccc1)c1 25529 25530$$$$ 25531hydrazobenzene 25532 RDKit 2D 25533 25534 14 15 0 0 0 0 0 0 0 0999 V2000 25535 2.5951 -3.0039 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25536 2.5973 -1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25537 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25538 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25539 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25540 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25541 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25542 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25543 3.8933 -3.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25544 3.8934 -5.2570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25545 5.1924 -6.0070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25546 6.4915 -5.2571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25547 6.4915 -3.7571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25548 5.1925 -3.0070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25549 1 2 1 0 25550 2 3 1 0 25551 3 4 2 0 25552 4 5 1 0 25553 5 6 2 0 25554 6 7 1 0 25555 3 8 1 0 25556 8 7 2 0 25557 1 9 1 0 25558 9 10 2 0 25559 10 11 1 0 25560 11 12 2 0 25561 12 13 1 0 25562 9 14 1 0 25563 14 13 2 0 25564M END 25565> <ID> (585) 25566736 25567 25568> <NAME> (585) 25569hydrazobenzene 25570 25571> <SOL> (585) 25572-2.92 25573 25574> <SOL_classification> (585) 25575(B) medium 25576 25577> <smiles> (585) 25578N(Nc(cccc1)c1)c(cccc2)c2 25579 25580$$$$ 255814-aminophenol 25582 RDKit 2D 25583 25584 8 8 0 0 0 0 0 0 0 0999 V2000 25585 2.3383 -1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25586 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25587 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25588 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25589 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25590 -2.3383 1.3500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25591 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25592 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25593 1 2 1 0 25594 2 3 2 0 25595 3 4 1 0 25596 4 5 2 0 25597 5 6 1 0 25598 5 7 1 0 25599 2 8 1 0 25600 8 7 2 0 25601M END 25602> <ID> (586) 25603738 25604 25605> <NAME> (586) 256064-aminophenol 25607 25608> <SOL> (586) 25609-0.8 25610 25611> <SOL_classification> (586) 25612(C) high 25613 25614> <smiles> (586) 25615Oc(ccc(N)c1)c1 25616 25617$$$$ 256182-aminobenzoic_acid 25619 RDKit 2D 25620 25621 10 10 0 0 0 0 0 0 0 0999 V2000 25622 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25623 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25624 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25625 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25626 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25627 -2.3383 -1.3500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25628 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25629 0.0031 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25630 1.0432 -3.5993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25631 -1.0351 -3.6026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25632 1 2 2 0 25633 2 3 1 0 25634 3 4 2 0 25635 4 5 1 0 25636 5 6 1 0 25637 5 7 2 0 25638 7 1 1 0 25639 7 8 1 0 25640 8 9 2 0 25641 8 10 1 0 25642M END 25643> <ID> (587) 25644739 25645 25646> <NAME> (587) 256472-aminobenzoic_acid 25648 25649> <SOL> (587) 25650-1.52 25651 25652> <SOL_classification> (587) 25653(B) medium 25654 25655> <smiles> (587) 25656c1cccc(N)c1C(=O)O 25657 25658$$$$ 256594-aminobenzoic_acid 25660 RDKit 2D 25661 25662 10 10 0 0 0 0 0 0 0 0999 V2000 25663 2.5956 -2.7031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25664 2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25665 3.6375 -0.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25666 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25667 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25668 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25669 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25670 -2.3383 1.3500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25671 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25672 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25673 1 2 2 0 25674 2 3 1 0 25675 2 4 1 0 25676 4 5 2 0 25677 5 6 1 0 25678 6 7 2 0 25679 7 8 1 0 25680 7 9 1 0 25681 4 10 1 0 25682 10 9 2 0 25683M END 25684> <ID> (588) 25685740 25686 25687> <NAME> (588) 256884-aminobenzoic_acid 25689 25690> <SOL> (588) 25691-0.4 25692 25693> <SOL_classification> (588) 25694(C) high 25695 25696> <smiles> (588) 25697O=C(O)c(ccc(N)c1)c1 25698 25699$$$$ 25700O-methyl_carbamate 25701 RDKit 2D 25702 25703 5 4 0 0 0 0 0 0 0 0999 V2000 25704 0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25705 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25706 2.6000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25707 3.6394 0.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25708 1.3000 1.9500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25709 1 2 2 0 25710 2 3 1 0 25711 3 4 1 0 25712 2 5 1 0 25713M END 25714> <ID> (589) 25715741 25716 25717> <NAME> (589) 25718O-methyl_carbamate 25719 25720> <SOL> (589) 257210.97 25722 25723> <SOL_classification> (589) 25724(C) high 25725 25726> <smiles> (589) 25727O=C(OC)N 25728 25729$$$$ 25730O-butyl_carbamate 25731 RDKit 2D 25732 25733 8 7 0 0 0 0 0 0 0 0999 V2000 25734 0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25735 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25736 2.6000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25737 3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25738 5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25739 6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25740 7.5394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25741 1.3000 1.9500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25742 1 2 2 0 25743 2 3 1 0 25744 3 4 1 0 25745 4 5 1 0 25746 5 6 1 0 25747 6 7 1 0 25748 2 8 1 0 25749M END 25750> <ID> (590) 25751743 25752 25753> <NAME> (590) 25754O-butyl_carbamate 25755 25756> <SOL> (590) 25757-0.66 25758 25759> <SOL_classification> (590) 25760(C) high 25761 25762> <smiles> (590) 25763O=C(OCCCC)N 25764 25765$$$$ 25766O-isobutyl_carbamate 25767 RDKit 2D 25768 25769 8 7 0 0 0 0 0 0 0 0999 V2000 25770 0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25771 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25772 2.6000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25773 3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25774 5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25775 6.2394 0.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25776 5.2000 -1.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25777 1.3000 1.9500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25778 1 2 2 0 25779 2 3 1 0 25780 3 4 1 0 25781 4 5 1 0 25782 5 6 1 0 25783 5 7 1 0 25784 2 8 1 0 25785M END 25786> <ID> (591) 25787744 25788 25789> <NAME> (591) 25790O-isobutyl_carbamate 25791 25792> <SOL> (591) 25793-0.3 25794 25795> <SOL_classification> (591) 25796(C) high 25797 25798> <smiles> (591) 25799O=C(OCC(C)C)N 25800 25801$$$$ 25802O-t-butyl_carbamate 25803 RDKit 2D 25804 25805 8 7 0 0 0 0 0 0 0 0999 V2000 25806 0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25807 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25808 2.6000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25809 3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25810 4.9394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25811 3.9000 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25812 4.9391 1.3502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25813 1.3000 1.9500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25814 1 2 2 0 25815 2 3 1 0 25816 3 4 1 0 25817 4 5 1 0 25818 4 6 1 0 25819 4 7 1 0 25820 2 8 1 0 25821M END 25822> <ID> (592) 25823745 25824 25825> <NAME> (592) 25826O-t-butyl_carbamate 25827 25828> <SOL> (592) 258290.1 25830 25831> <SOL_classification> (592) 25832(C) high 25833 25834> <smiles> (592) 25835O=C(OC(C)(C)C)N 25836 25837$$$$ 25838O-benzyl_carbamate 25839 RDKit 2D 25840 25841 11 11 0 0 0 0 0 0 0 0999 V2000 25842 3.8916 -4.9570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25843 3.8933 -3.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25844 2.5951 -3.0039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25845 2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25846 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25847 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25848 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25849 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25850 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25851 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25852 4.9336 -3.1588 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25853 1 2 2 0 25854 2 3 1 0 25855 3 4 1 0 25856 4 5 1 0 25857 5 6 2 0 25858 6 7 1 0 25859 7 8 2 0 25860 8 9 1 0 25861 9 10 2 0 25862 10 5 1 0 25863 2 11 1 0 25864M END 25865> <ID> (593) 25866746 25867 25868> <NAME> (593) 25869O-benzyl_carbamate 25870 25871> <SOL> (593) 25872-0.35 25873 25874> <SOL_classification> (593) 25875(C) high 25876 25877> <smiles> (593) 25878O=C(OCc1ccccc1)N 25879 25880$$$$ 25881urea 25882 RDKit 2D 25883 25884 4 3 0 0 0 0 0 0 0 0999 V2000 25885 0.2606 0.1503 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25886 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25887 2.3394 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25888 1.3000 1.9500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25889 1 2 1 0 25890 2 3 2 0 25891 2 4 1 0 25892M END 25893> <ID> (594) 25894748 25895 25896> <NAME> (594) 25897urea 25898 25899> <SOL> (594) 259000.96 25901 25902> <SOL_classification> (594) 25903(C) high 25904 25905> <smiles> (594) 25906NC(=O)N 25907 25908$$$$ 25909hydroxyurea 25910 RDKit 2D 25911 25912 5 4 0 0 0 0 0 0 0 0999 V2000 25913 0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25914 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25915 1.3000 1.9500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25916 2.6000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25917 3.6394 0.5997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25918 1 2 2 0 25919 2 3 1 0 25920 2 4 1 0 25921 4 5 1 0 25922M END 25923> <ID> (595) 25924749 25925 25926> <NAME> (595) 25927hydroxyurea 25928 25929> <SOL> (595) 259301.12 25931 25932> <SOL_classification> (595) 25933(C) high 25934 25935> <smiles> (595) 25936O=C(N)NO 25937 25938$$$$ 259391-nitroso-1-methylurea 25940 RDKit 2D 25941 25942 7 6 0 0 0 0 0 0 0 0999 V2000 25943 0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25944 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25945 1.3000 1.9500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25946 2.6000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25947 2.6000 -1.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25948 3.9000 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25949 4.9394 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25950 1 2 2 0 25951 2 3 1 0 25952 2 4 1 0 25953 4 5 1 0 25954 4 6 1 0 25955 6 7 2 0 25956M END 25957> <ID> (596) 25958750 25959 25960> <NAME> (596) 259611-nitroso-1-methylurea 25962 25963> <SOL> (596) 25964-0.85 25965 25966> <SOL_classification> (596) 25967(C) high 25968 25969> <smiles> (596) 25970O=C(N)N(C)N=O 25971 25972$$$$ 259731-nitroso-1-ethylurea 25974 RDKit 2D 25975 25976 8 7 0 0 0 0 0 0 0 0999 V2000 25977 0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25978 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25979 1.3000 1.9500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25980 2.6000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25981 2.6031 -1.5008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25982 3.6432 -2.0994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25983 3.9000 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25984 4.9394 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25985 1 2 2 0 25986 2 3 1 0 25987 2 4 1 0 25988 4 5 1 0 25989 5 6 1 0 25990 4 7 1 0 25991 7 8 2 0 25992M END 25993> <ID> (597) 25994751 25995 25996> <NAME> (597) 259971-nitroso-1-ethylurea 25998 25999> <SOL> (597) 26000-0.96 26001 26002> <SOL_classification> (597) 26003(C) high 26004 26005> <smiles> (597) 26006O=C(N)N(CC)N=O 26007 26008$$$$ 26009tetramethylurea 26010 RDKit 2D 26011 26012 8 7 0 0 0 0 0 0 0 0999 V2000 26013 2.6000 -1.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26014 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26015 1.3000 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 26016 0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26017 1.3000 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26018 3.9000 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 26019 4.9394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26020 3.9000 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26021 1 2 2 0 26022 2 3 1 0 26023 3 4 1 0 26024 3 5 1 0 26025 2 6 1 0 26026 6 7 1 0 26027 6 8 1 0 26028M END 26029> <ID> (598) 26030753 26031 26032> <NAME> (598) 26033tetramethylurea 26034 26035> <SOL> (598) 260360.94 26037 26038> <SOL_classification> (598) 26039(C) high 26040 26041> <smiles> (598) 26042O=C(N(C)C)N(C)C 26043 26044$$$$ 26045benzylurea 26046 RDKit 2D 26047 26048 11 11 0 0 0 0 0 0 0 0999 V2000 26049 4.9336 -3.1588 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 26050 3.8933 -3.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26051 3.8916 -4.9570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26052 2.5951 -3.0039 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 26053 2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26054 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26055 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26056 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26057 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26058 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26059 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26060 1 2 1 0 26061 2 3 2 0 26062 2 4 1 0 26063 4 5 1 0 26064 5 6 1 0 26065 6 7 2 0 26066 7 8 1 0 26067 8 9 2 0 26068 9 10 1 0 26069 10 11 2 0 26070 11 6 1 0 26071M END 26072> <ID> (599) 26073754 26074 26075> <NAME> (599) 26076benzylurea 26077 26078> <SOL> (599) 26079-0.95 26080 26081> <SOL_classification> (599) 26082(C) high 26083 26084> <smiles> (599) 26085NC(=O)NCc1ccccc1 26086 26087$$$$ 26088acetamide 26089 RDKit 2D 26090 26091 4 3 0 0 0 0 0 0 0 0999 V2000 26092 1.3000 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26093 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26094 0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26095 2.3394 0.1503 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 26096 1 2 1 0 26097 2 3 2 0 26098 2 4 1 0 26099M END 26100> <ID> (600) 26101755 26102 26103> <NAME> (600) 26104acetamide 26105 26106> <SOL> (600) 261071.58 26108 26109> <SOL_classification> (600) 26110(C) high 26111 26112> <smiles> (600) 26113CC(=O)N 26114 26115$$$$ 26116N,N-dimethylacetamide 26117 RDKit 2D 26118 26119 6 5 0 0 0 0 0 0 0 0999 V2000 26120 1.3000 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26121 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26122 0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26123 2.6000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 26124 3.6394 0.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26125 2.6000 -1.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26126 1 2 1 0 26127 2 3 2 0 26128 2 4 1 0 26129 4 5 1 0 26130 4 6 1 0 26131M END 26132> <ID> (601) 26133756 26134 26135> <NAME> (601) 26136N,N-dimethylacetamide 26137 26138> <SOL> (601) 261391.11 26140 26141> <SOL_classification> (601) 26142(C) high 26143 26144> <smiles> (601) 26145CC(=O)N(C)C 26146 26147$$$$ 26148benzamide 26149 RDKit 2D 26150 26151 9 9 0 0 0 0 0 0 0 0999 V2000 26152 2.5956 -2.7031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26153 2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26154 3.6375 -0.9049 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 26155 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26156 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26157 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26158 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26159 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26160 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26161 1 2 2 0 26162 2 3 1 0 26163 2 4 1 0 26164 4 5 2 0 26165 5 6 1 0 26166 6 7 2 0 26167 7 8 1 0 26168 4 9 1 0 26169 9 8 2 0 26170M END 26171> <ID> (602) 26172758 26173 26174> <NAME> (602) 26175benzamide 26176 26177> <SOL> (602) 26178-0.96 26179 26180> <SOL_classification> (602) 26181(C) high 26182 26183> <smiles> (602) 26184O=C(N)c(cccc1)c1 26185 26186$$$$ 26187phthalamide 26188 RDKit 2D 26189 26190 12 12 0 0 0 0 0 0 0 0999 V2000 26191 2.5956 -2.7031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26192 2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26193 3.6375 -0.9049 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 26194 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26195 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26196 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26197 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26198 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26199 2.5972 1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26200 2.5955 2.7031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26201 3.6375 0.9049 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 26202 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26203 1 2 2 0 26204 2 3 1 0 26205 2 4 1 0 26206 4 5 2 0 26207 5 6 1 0 26208 6 7 2 0 26209 7 8 1 0 26210 5 9 1 0 26211 9 10 2 0 26212 9 11 1 0 26213 4 12 1 0 26214 12 8 2 0 26215M END 26216> <ID> (603) 26217759 26218 26219> <NAME> (603) 26220phthalamide 26221 26222> <SOL> (603) 26223-2.92 26224 26225> <SOL_classification> (603) 26226(B) medium 26227 26228> <smiles> (603) 26229O=C(N)c(c(ccc1)C(=O)N)c1 26230 26231$$$$ 26232acetanilide 26233 RDKit 2D 26234 26235 10 10 0 0 0 0 0 0 0 0999 V2000 26236 3.6331 -3.6060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26237 2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26238 2.5973 -1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 26239 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26240 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26241 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26242 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26243 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26244 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26245 1.5548 -3.6021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26246 1 2 2 0 26247 2 3 1 0 26248 3 4 1 0 26249 4 5 2 0 26250 5 6 1 0 26251 6 7 2 0 26252 7 8 1 0 26253 4 9 1 0 26254 9 8 2 0 26255 2 10 1 0 26256M END 26257> <ID> (604) 26258760 26259 26260> <NAME> (604) 26261acetanilide 26262 26263> <SOL> (604) 26264-1.33 26265 26266> <SOL_classification> (604) 26267(B) medium 26268 26269> <smiles> (604) 26270O=C(Nc(cccc1)c1)C 26271 26272$$$$ 26273fenuron 26274 RDKit 2D 26275 26276 12 12 0 0 0 0 0 0 0 0999 V2000 26277 1.5548 -3.6021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26278 2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26279 3.8933 -3.7570 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 26280 3.8916 -4.9570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26281 4.9336 -3.1588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26282 2.5973 -1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 26283 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26284 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26285 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26286 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26287 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26288 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26289 1 2 2 0 26290 2 3 1 0 26291 3 4 1 0 26292 3 5 1 0 26293 2 6 1 0 26294 6 7 1 0 26295 7 8 2 0 26296 8 9 1 0 26297 9 10 2 0 26298 10 11 1 0 26299 7 12 1 0 26300 12 11 2 0 26301M END 26302> <ID> (605) 26303761 26304 26305> <NAME> (605) 26306fenuron 26307 26308> <SOL> (605) 26309-1.6 26310 26311> <SOL_classification> (605) 26312(B) medium 26313 26314> <smiles> (605) 26315O=C(N(C)C)Nc(cccc1)c1 26316 26317$$$$ 26318propoxur 26319 RDKit 2D 26320 26321 15 15 0 0 0 0 0 0 0 0999 V2000 26322 6.2387 -0.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26323 5.2003 -1.4932 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 26324 3.8990 -0.7455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26325 3.8969 0.4545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26326 2.6003 -1.4977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26327 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26328 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26329 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26330 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26331 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26332 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26333 -0.0031 -3.0008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26334 -1.3039 -3.7494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26335 -1.3064 -4.9494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26336 -2.3421 -3.1476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26337 1 2 1 0 26338 2 3 1 0 26339 3 4 2 0 26340 3 5 1 0 26341 5 6 1 0 26342 6 7 2 0 26343 7 8 1 0 26344 8 9 2 0 26345 9 10 1 0 26346 10 11 2 0 26347 11 6 1 0 26348 11 12 1 0 26349 12 13 1 0 26350 13 14 1 0 26351 13 15 1 0 26352M END 26353> <ID> (606) 26354763 26355 26356> <NAME> (606) 26357propoxur 26358 26359> <SOL> (606) 26360-2.05 26361 26362> <SOL_classification> (606) 26363(B) medium 26364 26365> <smiles> (606) 26366CNC(=O)Oc1ccccc1OC(C)C 26367 26368$$$$ 26369morphine 26370 RDKit 2D 26371 26372 21 25 0 0 0 0 0 0 0 0999 V2000 26373 -0.2600 -3.3200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26374 1.1200 -2.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26375 1.2200 -1.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26376 2.5400 -0.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26377 3.5600 -1.4900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 26378 4.7404 -1.7060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26379 1.9400 -2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26380 2.5400 1.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26381 1.1900 1.8600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26382 1.0900 3.4300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26383 -0.3000 4.0900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26384 -1.5700 3.1700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26385 -2.6775 3.6321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26386 -1.3700 1.6100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26387 0.0000 1.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26388 0.0000 -0.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26389 0.0000 -1.7400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26390 -1.3100 -0.8300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26391 -2.2900 0.3800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26392 -1.5100 -2.3700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26393 -2.6138 -2.8408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26394 1 2 2 3 26395 2 3 1 0 26396 3 4 1 0 26397 4 5 1 0 26398 5 6 1 0 26399 5 7 1 0 26400 4 8 1 0 26401 8 9 1 0 26402 9 10 2 0 26403 10 11 1 0 26404 11 12 2 0 26405 12 13 1 0 26406 12 14 1 0 26407 14 15 2 0 26408 15 9 1 0 26409 15 16 1 0 26410 16 3 1 0 26411 16 17 1 0 26412 17 7 1 0 26413 16 18 1 0 26414 18 19 1 0 26415 19 14 1 0 26416 18 20 1 0 26417 20 1 1 0 26418 20 21 1 0 26419M END 26420> <ID> (607) 26421764 26422 26423> <NAME> (607) 26424morphine 26425 26426> <SOL> (607) 26427-3.28 26428 26429> <SOL_classification> (607) 26430(A) low 26431 26432> <smiles> (607) 26433C1=CC2C(N(C)C5)Cc3ccc(O)c4c3C2(C5)C(O4)C1O 26434 26435$$$$ 26436codeine 26437 RDKit 2D 26438 26439 22 26 0 0 0 0 0 0 0 0999 V2000 26440 -3.1100 4.9368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26441 -2.9551 3.7468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26442 -1.5700 3.1700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26443 -0.3000 4.0900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26444 1.0900 3.4300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26445 1.1900 1.8600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26446 2.5400 1.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26447 2.5400 -0.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26448 1.2200 -1.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26449 1.1200 -2.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26450 -0.2600 -3.3200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26451 -1.5100 -2.3700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26452 -2.6138 -2.8408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26453 -1.3100 -0.8300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26454 -2.2900 0.3800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26455 -1.3700 1.6100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26456 0.0000 1.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26457 0.0000 -0.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26458 0.0000 -1.7400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26459 1.9400 -2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26460 3.5600 -1.4900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 26461 4.7404 -1.7060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26462 1 2 1 0 26463 2 3 1 0 26464 3 4 2 0 26465 4 5 1 0 26466 5 6 2 0 26467 6 7 1 0 26468 7 8 1 0 26469 8 9 1 0 26470 9 10 1 0 26471 10 11 2 3 26472 11 12 1 0 26473 12 13 1 0 26474 12 14 1 0 26475 14 15 1 0 26476 15 16 1 0 26477 16 3 1 0 26478 16 17 2 0 26479 17 6 1 0 26480 17 18 1 0 26481 18 9 1 0 26482 18 14 1 0 26483 18 19 1 0 26484 19 20 1 0 26485 20 21 1 0 26486 21 8 1 0 26487 21 22 1 0 26488M END 26489> <ID> (608) 26490765 26491 26492> <NAME> (608) 26493codeine 26494 26495> <SOL> (608) 26496-1.52 26497 26498> <SOL_classification> (608) 26499(B) medium 26500 26501> <smiles> (608) 26502COc1ccc2CC5C3C=CC(O)C4Oc1c2C34CCN5C 26503 26504$$$$ 265051-nitropropane 26506 RDKit 2D 26507 26508 6 5 0 0 0 0 0 0 0 0999 V2000 26509 0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26510 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26511 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26512 3.9000 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 26513 4.9394 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26514 3.9000 1.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26515 1 2 1 0 26516 2 3 1 0 26517 3 4 1 0 26518 4 5 1 0 26519 4 6 2 0 26520M CHG 2 4 1 5 -1 26521M END 26522> <ID> (609) 26523766 26524 26525> <NAME> (609) 265261-nitropropane 26527 26528> <SOL> (609) 26529-0.8 26530 26531> <SOL_classification> (609) 26532(C) high 26533 26534> <smiles> (609) 26535CCCN(=O)=O 26536 26537$$$$ 26538nitrobenzene 26539 RDKit 2D 26540 26541 9 9 0 0 0 0 0 0 0 0999 V2000 26542 2.5956 -2.7031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26543 2.5973 -1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 26544 3.6375 -0.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26545 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26546 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26547 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26548 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26549 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26550 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26551 1 2 1 0 26552 2 3 2 0 26553 2 4 1 0 26554 4 5 2 0 26555 5 6 1 0 26556 6 7 2 0 26557 7 8 1 0 26558 4 9 1 0 26559 9 8 2 0 26560M CHG 2 1 -1 2 1 26561M END 26562> <ID> (610) 26563768 26564 26565> <NAME> (610) 26566nitrobenzene 26567 26568> <SOL> (610) 26569-1.8 26570 26571> <SOL_classification> (610) 26572(B) medium 26573 26574> <smiles> (610) 26575O=N(=O)c(cccc1)c1 26576 26577$$$$ 265782-nitrotoluene 26579 RDKit 2D 26580 26581 10 10 0 0 0 0 0 0 0 0999 V2000 26582 2.5956 -2.7031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26583 2.5973 -1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 26584 3.6375 -0.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26585 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26586 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26587 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26588 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26589 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26590 2.3383 1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26591 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26592 1 2 1 0 26593 2 3 2 0 26594 2 4 1 0 26595 4 5 2 0 26596 5 6 1 0 26597 6 7 2 0 26598 7 8 1 0 26599 5 9 1 0 26600 4 10 1 0 26601 10 8 2 0 26602M CHG 2 1 -1 2 1 26603M END 26604> <ID> (611) 26605769 26606 26607> <NAME> (611) 266082-nitrotoluene 26609 26610> <SOL> (611) 26611-2.33 26612 26613> <SOL_classification> (611) 26614(B) medium 26615 26616> <smiles> (611) 26617O=N(=O)c(c(ccc1)C)c1 26618 26619$$$$ 266203-nitrotoluene 26621 RDKit 2D 26622 26623 10 10 0 0 0 0 0 0 0 0999 V2000 26624 2.5956 -2.7031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26625 2.5973 -1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 26626 3.6375 -0.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26627 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26628 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26629 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26630 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26631 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26632 -2.3383 -1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26633 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26634 1 2 1 0 26635 2 3 2 0 26636 2 4 1 0 26637 4 5 2 0 26638 5 6 1 0 26639 6 7 2 0 26640 7 8 1 0 26641 8 9 1 0 26642 4 10 1 0 26643 10 8 2 0 26644M CHG 2 1 -1 2 1 26645M END 26646> <ID> (612) 26647770 26648 26649> <NAME> (612) 266503-nitrotoluene 26651 26652> <SOL> (612) 26653-2.44 26654 26655> <SOL_classification> (612) 26656(B) medium 26657 26658> <smiles> (612) 26659O=N(=O)c(cccc1C)c1 26660 26661$$$$ 266624-nitrotoluene 26663 RDKit 2D 26664 26665 10 10 0 0 0 0 0 0 0 0999 V2000 26666 2.5956 -2.7031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26667 2.5973 -1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 26668 3.6375 -0.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26669 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26670 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26671 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26672 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26673 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26674 -2.3383 1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26675 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26676 1 2 1 0 26677 2 3 2 0 26678 2 4 1 0 26679 4 5 2 0 26680 5 6 1 0 26681 6 7 2 0 26682 7 8 1 0 26683 7 9 1 0 26684 4 10 1 0 26685 10 8 2 0 26686M CHG 2 1 -1 2 1 26687M END 26688> <ID> (613) 26689771 26690 26691> <NAME> (613) 266924-nitrotoluene 26693 26694> <SOL> (613) 26695-2.49 26696 26697> <SOL_classification> (613) 26698(B) medium 26699 26700> <smiles> (613) 26701O=N(=O)c(ccc(c1)C)c1 26702 26703$$$$ 267044-nitrophenol 26705 RDKit 2D 26706 26707 10 10 0 0 0 0 0 0 0 0999 V2000 26708 2.5956 -2.7031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26709 2.5973 -1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 26710 3.6375 -0.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26711 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26712 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26713 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26714 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26715 -2.3383 1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26716 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26717 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26718 1 2 1 0 26719 2 3 2 0 26720 2 4 1 0 26721 4 5 2 0 26722 5 6 1 0 26723 6 7 2 0 26724 7 8 1 0 26725 7 9 1 0 26726 4 10 1 0 26727 10 9 2 0 26728M CHG 2 1 -1 2 1 26729M END 26730> <ID> (614) 26731773 26732 26733> <NAME> (614) 267344-nitrophenol 26735 26736> <SOL> (614) 26737-0.74 26738 26739> <SOL_classification> (614) 26740(C) high 26741 26742> <smiles> (614) 26743O=N(=O)c(ccc(O)c1)c1 26744 26745$$$$ 267462-nitrophenol 26747 RDKit 2D 26748 26749 10 10 0 0 0 0 0 0 0 0999 V2000 26750 2.5956 -2.7031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26751 2.5973 -1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 26752 3.6375 -0.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26753 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26754 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26755 2.3383 1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26756 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26757 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26758 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26759 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26760 1 2 1 0 26761 2 3 2 0 26762 2 4 1 0 26763 4 5 2 0 26764 5 6 1 0 26765 5 7 1 0 26766 7 8 2 0 26767 8 9 1 0 26768 4 10 1 0 26769 10 9 2 0 26770M CHG 2 1 -1 2 1 26771M END 26772> <ID> (615) 26773774 26774 26775> <NAME> (615) 267762-nitrophenol 26777 26778> <SOL> (615) 26779-1.74 26780 26781> <SOL_classification> (615) 26782(B) medium 26783 26784> <smiles> (615) 26785O=N(=O)c(c(O)ccc1)c1 26786 26787$$$$ 267883-nitrophenol 26789 RDKit 2D 26790 26791 10 10 0 0 0 0 0 0 0 0999 V2000 26792 2.5956 -2.7031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26793 2.5973 -1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 26794 3.6375 -0.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26795 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26796 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26797 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26798 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26799 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26800 -2.3383 -1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26801 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26802 1 2 1 0 26803 2 3 2 0 26804 2 4 1 0 26805 4 5 2 0 26806 5 6 1 0 26807 6 7 2 0 26808 7 8 1 0 26809 8 9 1 0 26810 4 10 1 0 26811 10 8 2 0 26812M CHG 2 1 -1 2 1 26813M END 26814> <ID> (616) 26815775 26816 26817> <NAME> (616) 268183-nitrophenol 26819 26820> <SOL> (616) 26821-1.01 26822 26823> <SOL_classification> (616) 26824(B) medium 26825 26826> <smiles> (616) 26827O=N(=O)c(cccc1O)c1 26828 26829$$$$ 26830dinoseb 26831 RDKit 2D 26832 26833 17 17 0 0 0 0 0 0 0 0999 V2000 26834 2.5956 -2.7031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26835 2.5973 -1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 26836 3.6375 -0.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26837 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26838 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26839 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26840 0.0031 3.0008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 26841 1.0432 3.5994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26842 -1.0351 3.6026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26843 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26844 -2.3383 1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26845 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26846 -2.5972 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26847 -2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26848 -3.6331 -3.6061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26849 -3.6375 -0.9049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26850 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26851 1 2 1 0 26852 2 3 2 0 26853 2 4 1 0 26854 4 5 2 0 26855 5 6 1 0 26856 6 7 1 0 26857 7 8 1 0 26858 7 9 2 0 26859 6 10 2 0 26860 10 11 1 0 26861 10 12 1 0 26862 12 13 1 0 26863 13 14 1 0 26864 14 15 1 0 26865 13 16 1 0 26866 4 17 1 0 26867 17 12 2 0 26868M CHG 4 1 -1 2 1 7 1 8 -1 26869M END 26870> <ID> (617) 26871776 26872 26873> <NAME> (617) 26874dinoseb 26875 26876> <SOL> (617) 26877-3.38 26878 26879> <SOL_classification> (617) 26880(A) low 26881 26882> <smiles> (617) 26883O=N(=O)c(cc(N(=O)=O)c(O)c1C(CC)C)c1 26884 26885$$$$ 268863-nitrobenzoic_acid 26887 RDKit 2D 26888 26889 12 12 0 0 0 0 0 0 0 0999 V2000 26890 2.5956 -2.7031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26891 2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26892 3.6375 -0.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26893 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26894 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26895 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26896 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26897 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26898 -2.5972 -1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 26899 -2.5955 -2.7031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26900 -3.6375 -0.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26901 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26902 1 2 2 0 26903 2 3 1 0 26904 2 4 1 0 26905 4 5 2 0 26906 5 6 1 0 26907 6 7 2 0 26908 7 8 1 0 26909 8 9 1 0 26910 9 10 1 0 26911 9 11 2 0 26912 4 12 1 0 26913 12 8 2 0 26914M CHG 2 9 1 10 -1 26915M END 26916> <ID> (618) 26917778 26918 26919> <NAME> (618) 269203-nitrobenzoic_acid 26921 26922> <SOL> (618) 26923-1.68 26924 26925> <SOL_classification> (618) 26926(B) medium 26927 26928> <smiles> (618) 26929O=C(O)c(cccc1N(=O)=O)c1 26930 26931$$$$ 269322-nitroanisole 26933 RDKit 2D 26934 26935 11 11 0 0 0 0 0 0 0 0999 V2000 26936 2.5956 -2.7031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26937 2.5973 -1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 26938 3.6375 -0.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26939 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26940 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26941 2.5972 1.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26942 2.5955 2.7031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26943 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26944 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26945 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26946 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26947 1 2 1 0 26948 2 3 2 0 26949 2 4 1 0 26950 4 5 2 0 26951 5 6 1 0 26952 6 7 1 0 26953 5 8 1 0 26954 8 9 2 0 26955 9 10 1 0 26956 4 11 1 0 26957 11 10 2 0 26958M CHG 2 1 -1 2 1 26959M END 26960> <ID> (619) 26961779 26962 26963> <NAME> (619) 269642-nitroanisole 26965 26966> <SOL> (619) 26967-1.96 26968 26969> <SOL_classification> (619) 26970(B) medium 26971 26972> <smiles> (619) 26973O=N(=O)c(c(OC)ccc1)c1 26974 26975$$$$ 269764-nitroanisole 26977 RDKit 2D 26978 26979 11 11 0 0 0 0 0 0 0 0999 V2000 26980 2.5956 -2.7031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26981 2.5973 -1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 26982 3.6375 -0.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26983 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26984 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26985 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26986 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26987 -2.6003 1.4977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26988 -3.6387 0.8962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26989 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26990 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26991 1 2 1 0 26992 2 3 2 0 26993 2 4 1 0 26994 4 5 2 0 26995 5 6 1 0 26996 6 7 2 0 26997 7 8 1 0 26998 8 9 1 0 26999 7 10 1 0 27000 4 11 1 0 27001 11 10 2 0 27002M CHG 2 1 -1 2 1 27003M END 27004> <ID> (620) 27005780 27006 27007> <NAME> (620) 270084-nitroanisole 27009 27010> <SOL> (620) 27011-2.41 27012 27013> <SOL_classification> (620) 27014(B) medium 27015 27016> <smiles> (620) 27017O=N(=O)c(ccc(OC)c1)c1 27018 27019$$$$ 270203-nitroaniline 27021 RDKit 2D 27022 27023 10 10 0 0 0 0 0 0 0 0999 V2000 27024 2.5956 -2.7031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27025 2.5973 -1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 27026 3.6375 -0.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27027 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27028 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27029 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27030 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27031 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27032 -2.3383 -1.3500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 27033 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27034 1 2 1 0 27035 2 3 2 0 27036 2 4 1 0 27037 4 5 2 0 27038 5 6 1 0 27039 6 7 2 0 27040 7 8 1 0 27041 8 9 1 0 27042 4 10 1 0 27043 10 8 2 0 27044M CHG 2 1 -1 2 1 27045M END 27046> <ID> (621) 27047781 27048 27049> <NAME> (621) 270503-nitroaniline 27051 27052> <SOL> (621) 27053-2.19 27054 27055> <SOL_classification> (621) 27056(B) medium 27057 27058> <smiles> (621) 27059O=N(=O)c(cccc1N)c1 27060 27061$$$$ 270624-nitroaniline 27063 RDKit 2D 27064 27065 10 10 0 0 0 0 0 0 0 0999 V2000 27066 2.5956 -2.7031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27067 2.5973 -1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 27068 3.6375 -0.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27069 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27070 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27071 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27072 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27073 -2.3383 1.3500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 27074 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27075 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27076 1 2 1 0 27077 2 3 2 0 27078 2 4 1 0 27079 4 5 2 0 27080 5 6 1 0 27081 6 7 2 0 27082 7 8 1 0 27083 7 9 1 0 27084 4 10 1 0 27085 10 9 2 0 27086M CHG 2 1 -1 2 1 27087M END 27088> <ID> (622) 27089783 27090 27091> <NAME> (622) 270924-nitroaniline 27093 27094> <SOL> (622) 27095-2.37 27096 27097> <SOL_classification> (622) 27098(B) medium 27099 27100> <smiles> (622) 27101O=N(=O)c(ccc(N)c1)c1 27102 27103$$$$ 27104quanidinoacetic_acid 27105 RDKit 2D 27106 27107 8 7 0 0 0 0 0 0 0 0999 V2000 27108 1.3000 1.9500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 27109 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27110 0.2606 0.1503 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 27111 2.6000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 27112 3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27113 5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27114 6.2394 0.5997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27115 5.2000 -1.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27116 1 2 1 0 27117 2 3 2 0 27118 2 4 1 0 27119 4 5 1 0 27120 5 6 1 0 27121 6 7 2 0 27122 6 8 1 0 27123M END 27124> <ID> (623) 27125784 27126 27127> <NAME> (623) 27128quanidinoacetic_acid 27129 27130> <SOL> (623) 27131-1.51 27132 27133> <SOL_classification> (623) 27134(B) medium 27135 27136> <smiles> (623) 27137NC(=N)NCC(=O)O 27138 27139$$$$ 271404-chloroaniline 27141 RDKit 2D 27142 27143 8 8 0 0 0 0 0 0 0 0999 V2000 27144 2.3383 -1.3500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 27145 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27146 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27147 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27148 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27149 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27150 -2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 27151 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27152 1 2 1 0 27153 2 3 2 0 27154 3 4 1 0 27155 4 5 2 0 27156 5 6 1 0 27157 5 7 1 0 27158 2 8 1 0 27159 8 6 2 0 27160M END 27161> <ID> (624) 27162785 27163 27164> <NAME> (624) 271654-chloroaniline 27166 27167> <SOL> (624) 27168-1.66 27169 27170> <SOL_classification> (624) 27171(B) medium 27172 27173> <smiles> (624) 27174Nc(ccc(c1)Cl)c1 27175 27176$$$$ 271772-chloroaniline 27178 RDKit 2D 27179 27180 8 8 0 0 0 0 0 0 0 0999 V2000 27181 2.3383 -1.3500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 27182 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27183 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27184 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27185 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27186 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27187 2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 27188 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27189 1 2 1 0 27190 2 3 2 0 27191 3 4 1 0 27192 4 5 2 0 27193 5 6 1 0 27194 3 7 1 0 27195 2 8 1 0 27196 8 6 2 0 27197M END 27198> <ID> (625) 27199786 27200 27201> <NAME> (625) 272022-chloroaniline 27203 27204> <SOL> (625) 27205-1.52 27206 27207> <SOL_classification> (625) 27208(B) medium 27209 27210> <smiles> (625) 27211Nc(c(ccc1)Cl)c1 27212 27213$$$$ 272143,4-dichloroaniline 27215 RDKit 2D 27216 27217 9 9 0 0 0 0 0 0 0 0999 V2000 27218 2.3383 -1.3500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 27219 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27220 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27221 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27222 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27223 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27224 -2.3383 -1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 27225 -2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 27226 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27227 1 2 1 0 27228 2 3 2 0 27229 3 4 1 0 27230 4 5 2 0 27231 5 6 1 0 27232 6 7 1 0 27233 5 8 1 0 27234 2 9 1 0 27235 9 6 2 0 27236M END 27237> <ID> (626) 27238788 27239 27240> <NAME> (626) 272413,4-dichloroaniline 27242 27243> <SOL> (626) 27244-3.24 27245 27246> <SOL_classification> (626) 27247(A) low 27248 27249> <smiles> (626) 27250Nc(ccc(c1Cl)Cl)c1 27251 27252$$$$ 272533-trifluoromethylaniline 27254 RDKit 2D 27255 27256 11 11 0 0 0 0 0 0 0 0999 V2000 27257 3.6384 -0.9011 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 27258 2.5988 -1.5004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27259 2.5984 -2.7004 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 27260 3.6377 -2.1009 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 27261 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27262 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27263 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27264 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27265 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27266 -2.3383 -1.3500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 27267 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27268 1 2 1 0 27269 2 3 1 0 27270 2 4 1 0 27271 2 5 1 0 27272 5 6 2 0 27273 6 7 1 0 27274 7 8 2 0 27275 8 9 1 0 27276 9 10 1 0 27277 5 11 1 0 27278 11 9 2 0 27279M END 27280> <ID> (627) 27281789 27282 27283> <NAME> (627) 272843-trifluoromethylaniline 27285 27286> <SOL> (627) 27287-1.47 27288 27289> <SOL_classification> (627) 27290(B) medium 27291 27292> <smiles> (627) 27293FC(F)(F)c(cccc1N)c1 27294 27295$$$$ 272963,3ﾴ-dichlorobenzidine 27297 RDKit 2D 27298 27299 16 17 0 0 0 0 0 0 0 0999 V2000 27300 2.3383 -1.3500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 27301 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27302 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27303 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27304 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27305 -2.5987 1.5004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27306 -2.6012 3.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27307 -3.9015 3.7484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27308 -5.1993 2.9963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27309 -6.2395 3.5946 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 27310 -5.1969 1.4963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27311 -6.2352 0.8946 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 27312 -3.8967 0.7484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27313 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27314 2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 27315 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27316 1 2 1 0 27317 2 3 2 0 27318 3 4 1 0 27319 4 5 2 0 27320 5 6 1 0 27321 6 7 2 0 27322 7 8 1 0 27323 8 9 2 0 27324 9 10 1 0 27325 9 11 1 0 27326 11 12 1 0 27327 6 13 1 0 27328 13 11 2 0 27329 5 14 1 0 27330 3 15 1 0 27331 2 16 1 0 27332 16 14 2 0 27333M END 27334> <ID> (628) 27335790 27336 27337> <NAME> (628) 273383,3ﾴ-dichlorobenzidine 27339 27340> <SOL> (628) 27341-4.92 27342 27343> <SOL_classification> (628) 27344(A) low 27345 27346> <smiles> (628) 27347Nc(c(cc(c(ccc(N)c1Cl)c1)c2)Cl)c2 27348 27349$$$$ 273502,6-dichlorobenzonitrile 27351 RDKit 2D 27352 27353 10 10 0 0 0 0 0 0 0 0999 V2000 27354 2.3383 -1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 27355 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27356 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27357 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27358 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27359 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27360 -2.3383 -1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 27361 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27362 0.0000 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27363 0.0000 -4.2008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 27364 1 2 1 0 27365 2 3 2 0 27366 3 4 1 0 27367 4 5 2 0 27368 5 6 1 0 27369 6 7 1 0 27370 6 8 2 0 27371 8 2 1 0 27372 8 9 1 0 27373 9 10 3 0 27374M END 27375> <ID> (629) 27376791 27377 27378> <NAME> (629) 273792,6-dichlorobenzonitrile 27380 27381> <SOL> (629) 27382-4.24 27383 27384> <SOL_classification> (629) 27385(A) low 27386 27387> <smiles> (629) 27388Clc1cccc(Cl)c1C#N 27389 27390$$$$ 27391simazine 27392 RDKit 2D 27393 27394 13 13 0 0 0 0 0 0 0 0999 V2000 27395 1.2990 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 27396 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27397 0.0000 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 27398 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27399 -1.2990 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 27400 -2.6003 1.4977 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 27401 -3.8990 0.7455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27402 -4.9395 1.3433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27403 2.5972 1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 27404 2.5951 3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27405 3.6331 3.6061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27406 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27407 0.0000 -2.7000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 27408 1 2 2 0 27409 2 3 1 0 27410 3 4 2 0 27411 4 5 1 0 27412 4 6 1 0 27413 6 7 1 0 27414 7 8 1 0 27415 2 9 1 0 27416 9 10 1 0 27417 10 11 1 0 27418 1 12 1 0 27419 12 5 2 0 27420 12 13 1 0 27421M END 27422> <ID> (630) 27423793 27424 27425> <NAME> (630) 27426simazine 27427 27428> <SOL> (630) 27429-4.55 27430 27431> <SOL_classification> (630) 27432(A) low 27433 27434> <smiles> (630) 27435n(c(nc(n1)NCC)NCC)c1Cl 27436 27437$$$$ 27438trietazine 27439 RDKit 2D 27440 27441 15 15 0 0 0 0 0 0 0 0999 V2000 27442 1.2990 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 27443 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27444 0.0000 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 27445 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27446 -1.2990 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 27447 -2.6003 1.4977 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 27448 -3.8990 0.7455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27449 -4.9395 1.3433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27450 -2.6061 2.9986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27451 -3.6472 3.5953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27452 2.5972 1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 27453 2.5951 3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27454 3.6331 3.6061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27455 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27456 0.0000 -2.7000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 27457 1 2 2 0 27458 2 3 1 0 27459 3 4 2 0 27460 4 5 1 0 27461 4 6 1 0 27462 6 7 1 0 27463 7 8 1 0 27464 6 9 1 0 27465 9 10 1 0 27466 2 11 1 0 27467 11 12 1 0 27468 12 13 1 0 27469 1 14 1 0 27470 14 5 2 0 27471 14 15 1 0 27472M END 27473> <ID> (631) 27474794 27475 27476> <NAME> (631) 27477trietazine 27478 27479> <SOL> (631) 27480-4.06 27481 27482> <SOL_classification> (631) 27483(A) low 27484 27485> <smiles> (631) 27486n(c(nc(n1)N(CC)CC)NCC)c1Cl 27487 27488$$$$ 27489cyanazine 27490 RDKit 2D 27491 27492 16 16 0 0 0 0 0 0 0 0999 V2000 27493 3.6331 -3.6060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27494 2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27495 2.5973 -1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 27496 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27497 1.2990 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 27498 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27499 0.0000 2.7000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 27500 -1.2990 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 27501 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27502 -2.5972 -1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 27503 -2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27504 -1.5548 -3.6021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27505 -1.5568 -2.4023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27506 -3.8933 -3.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27507 -4.9313 -4.3592 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 27508 0.0000 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 27509 1 2 1 0 27510 2 3 1 0 27511 3 4 1 0 27512 4 5 2 0 27513 5 6 1 0 27514 6 7 1 0 27515 6 8 2 0 27516 8 9 1 0 27517 9 10 1 0 27518 10 11 1 0 27519 11 12 1 0 27520 11 13 1 0 27521 11 14 1 0 27522 14 15 3 0 27523 9 16 2 0 27524 16 4 1 0 27525M END 27526> <ID> (632) 27527795 27528 27529> <NAME> (632) 27530cyanazine 27531 27532> <SOL> (632) 27533-3.15 27534 27535> <SOL_classification> (632) 27536(A) low 27537 27538> <smiles> (632) 27539CCNc1nc(Cl)nc(NC(C)(C)C#N)n1 27540 27541$$$$ 27542propazine 27543 RDKit 2D 27544 27545 15 15 0 0 0 0 0 0 0 0999 V2000 27546 3.6331 -3.6060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27547 2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27548 1.5548 -3.6021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27549 2.5973 -1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 27550 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27551 1.2990 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 27552 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27553 0.0000 2.7000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 27554 -1.2990 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 27555 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27556 -2.5972 -1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 27557 -2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27558 -3.6331 -3.6061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27559 -1.5548 -3.6021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27560 0.0000 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 27561 1 2 1 0 27562 2 3 1 0 27563 2 4 1 0 27564 4 5 1 0 27565 5 6 2 0 27566 6 7 1 0 27567 7 8 1 0 27568 7 9 2 0 27569 9 10 1 0 27570 10 11 1 0 27571 11 12 1 0 27572 12 13 1 0 27573 12 14 1 0 27574 10 15 2 0 27575 15 5 1 0 27576M END 27577> <ID> (633) 27578796 27579 27580> <NAME> (633) 27581propazine 27582 27583> <SOL> (633) 27584-4.43 27585 27586> <SOL_classification> (633) 27587(A) low 27588 27589> <smiles> (633) 27590CC(C)Nc1nc(Cl)nc(NC(C)C)n1 27591 27592$$$$ 27593chloropham 27594 RDKit 2D 27595 27596 14 14 0 0 0 0 0 0 0 0999 V2000 27597 4.9292 -5.8600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27598 3.8912 -5.2578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27599 2.8509 -5.8560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27600 3.8933 -3.7570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27601 2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27602 1.5548 -3.6021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27603 2.5973 -1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 27604 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27605 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27606 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27607 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27608 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27609 -2.3383 -1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 27610 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27611 1 2 1 0 27612 2 3 1 0 27613 2 4 1 0 27614 4 5 1 0 27615 5 6 2 0 27616 5 7 1 0 27617 7 8 1 0 27618 8 9 2 0 27619 9 10 1 0 27620 10 11 2 0 27621 11 12 1 0 27622 12 13 1 0 27623 12 14 2 0 27624 14 8 1 0 27625M END 27626> <ID> (634) 27627798 27628 27629> <NAME> (634) 27630chloropham 27631 27632> <SOL> (634) 27633-3.38 27634 27635> <SOL_classification> (634) 27636(A) low 27637 27638> <smiles> (634) 27639CC(C)OC(=O)Nc1cccc(Cl)c1 27640 27641$$$$ 27642monolinuron 27643 RDKit 2D 27644 27645 14 14 0 0 0 0 0 0 0 0999 V2000 27646 1.5548 -3.6021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27647 2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27648 3.8933 -3.7570 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 27649 3.8912 -5.2578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27650 4.9292 -5.8600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27651 4.9336 -3.1588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27652 2.5973 -1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 27653 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27654 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27655 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27656 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27657 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27658 -2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 27659 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27660 1 2 2 0 27661 2 3 1 0 27662 3 4 1 0 27663 4 5 1 0 27664 3 6 1 0 27665 2 7 1 0 27666 7 8 1 0 27667 8 9 2 0 27668 9 10 1 0 27669 10 11 2 0 27670 11 12 1 0 27671 11 13 1 0 27672 8 14 1 0 27673 14 12 2 0 27674M END 27675> <ID> (635) 27676799 27677 27678> <NAME> (635) 27679monolinuron 27680 27681> <SOL> (635) 27682-2.57 27683 27684> <SOL_classification> (635) 27685(B) medium 27686 27687> <smiles> (635) 27688O=C(N(OC)C)Nc(ccc(c1)Cl)c1 27689 27690$$$$ 27691monuron 27692 RDKit 2D 27693 27694 13 13 0 0 0 0 0 0 0 0999 V2000 27695 1.5548 -3.6021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27696 2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27697 3.8933 -3.7570 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 27698 3.8916 -4.9570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27699 4.9336 -3.1588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27700 2.5973 -1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 27701 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27702 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27703 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27704 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27705 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27706 -2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 27707 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27708 1 2 2 0 27709 2 3 1 0 27710 3 4 1 0 27711 3 5 1 0 27712 2 6 1 0 27713 6 7 1 0 27714 7 8 2 0 27715 8 9 1 0 27716 9 10 2 0 27717 10 11 1 0 27718 10 12 1 0 27719 7 13 1 0 27720 13 11 2 0 27721M END 27722> <ID> (636) 27723800 27724 27725> <NAME> (636) 27726monuron 27727 27728> <SOL> (636) 27729-2.89 27730 27731> <SOL_classification> (636) 27732(B) medium 27733 27734> <smiles> (636) 27735O=C(N(C)C)Nc(ccc(c1)Cl)c1 27736 27737$$$$ 27738linuron 27739 RDKit 2D 27740 27741 15 15 0 0 0 0 0 0 0 0999 V2000 27742 1.5548 -3.6021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27743 2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27744 3.8933 -3.7570 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 27745 3.8912 -5.2578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27746 4.9292 -5.8600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27747 4.9336 -3.1588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27748 2.5973 -1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 27749 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27750 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27751 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27752 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27753 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27754 -2.3383 -1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 27755 -2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 27756 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27757 1 2 2 0 27758 2 3 1 0 27759 3 4 1 0 27760 4 5 1 0 27761 3 6 1 0 27762 2 7 1 0 27763 7 8 1 0 27764 8 9 2 0 27765 9 10 1 0 27766 10 11 2 0 27767 11 12 1 0 27768 12 13 1 0 27769 11 14 1 0 27770 8 15 1 0 27771 15 12 2 0 27772M END 27773> <ID> (637) 27774801 27775 27776> <NAME> (637) 27777linuron 27778 27779> <SOL> (637) 27780-3.52 27781 27782> <SOL_classification> (637) 27783(A) low 27784 27785> <smiles> (637) 27786O=C(N(OC)C)Nc(ccc(c1Cl)Cl)c1 27787 27788$$$$ 27789fluometuron 27790 RDKit 2D 27791 27792 16 16 0 0 0 0 0 0 0 0999 V2000 27793 1.5548 -3.6021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27794 2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27795 3.8933 -3.7570 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 27796 3.8916 -4.9570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27797 4.9336 -3.1588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27798 2.5973 -1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 27799 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27800 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27801 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27802 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27803 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27804 -2.5988 -1.5004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27805 -3.6384 -0.9011 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 27806 -2.5984 -2.7004 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 27807 -3.6377 -2.1009 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 27808 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27809 1 2 2 0 27810 2 3 1 0 27811 3 4 1 0 27812 3 5 1 0 27813 2 6 1 0 27814 6 7 1 0 27815 7 8 2 0 27816 8 9 1 0 27817 9 10 2 0 27818 10 11 1 0 27819 11 12 1 0 27820 12 13 1 0 27821 12 14 1 0 27822 12 15 1 0 27823 7 16 1 0 27824 16 11 2 0 27825M END 27826> <ID> (638) 27827803 27828 27829> <NAME> (638) 27830fluometuron 27831 27832> <SOL> (638) 27833-3.43 27834 27835> <SOL_classification> (638) 27836(A) low 27837 27838> <smiles> (638) 27839O=C(N(C)C)Nc(cccc1C(F)(F)F)c1 27840 27841$$$$ 27842propachlor 27843 RDKit 2D 27844 27845 14 14 0 0 0 0 0 0 0 0999 V2000 27846 4.9372 -1.3609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27847 3.8999 -0.7576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27848 3.9040 0.4424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27849 2.5973 -1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 27850 2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27851 1.5548 -3.6021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27852 3.8933 -3.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27853 3.8916 -4.9570 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 27854 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27855 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27856 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27857 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27858 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27859 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27860 1 2 1 0 27861 2 3 1 0 27862 2 4 1 0 27863 4 5 1 0 27864 5 6 2 0 27865 5 7 1 0 27866 7 8 1 0 27867 4 9 1 0 27868 9 10 2 0 27869 10 11 1 0 27870 11 12 2 0 27871 12 13 1 0 27872 13 14 2 0 27873 14 9 1 0 27874M END 27875> <ID> (639) 27876804 27877 27878> <NAME> (639) 27879propachlor 27880 27881> <SOL> (639) 27882-2.48 27883 27884> <SOL_classification> (639) 27885(B) medium 27886 27887> <smiles> (639) 27888CC(C)N(C(=O)CCl)c1ccccc1 27889 27890$$$$ 27891neburon 27892 RDKit 2D 27893 27894 17 17 0 0 0 0 0 0 0 0999 V2000 27895 6.2253 -8.1139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27896 5.1873 -7.5117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27897 5.1894 -6.0109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27898 3.8912 -5.2578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27899 3.8933 -3.7570 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 27900 4.9336 -3.1588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27901 2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27902 1.5548 -3.6021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27903 2.5973 -1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 27904 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27905 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27906 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27907 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27908 -2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 27909 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27910 -2.3383 -1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 27911 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27912 1 2 1 0 27913 2 3 1 0 27914 3 4 1 0 27915 4 5 1 0 27916 5 6 1 0 27917 5 7 1 0 27918 7 8 2 0 27919 7 9 1 0 27920 9 10 1 0 27921 10 11 2 0 27922 11 12 1 0 27923 12 13 2 0 27924 13 14 1 0 27925 13 15 1 0 27926 15 16 1 0 27927 15 17 2 0 27928 17 10 1 0 27929M END 27930> <ID> (640) 27931805 27932 27933> <NAME> (640) 27934neburon 27935 27936> <SOL> (640) 27937-4.77 27938 27939> <SOL_classification> (640) 27940(A) low 27941 27942> <smiles> (640) 27943CCCCN(C)C(=O)Nc1ccc(Cl)c(Cl)c1 27944 27945$$$$ 27946terbacil 27947 RDKit 2D 27948 27949 14 14 0 0 0 0 0 0 0 0999 V2000 27950 2.3383 -1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27951 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27952 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27953 2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 27954 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27955 0.0000 2.7000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27956 -1.2990 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 27957 -2.5988 1.5004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27958 -2.5996 2.7004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27959 -3.6378 0.9001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27960 -3.6383 2.0999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27961 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27962 -2.3383 -1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27963 0.0000 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 27964 1 2 1 0 27965 2 3 2 3 27966 3 4 1 0 27967 3 5 1 0 27968 5 6 2 0 27969 5 7 1 0 27970 7 8 1 0 27971 8 9 1 0 27972 8 10 1 0 27973 8 11 1 0 27974 7 12 1 0 27975 12 13 2 0 27976 12 14 1 0 27977 14 2 1 0 27978M END 27979> <ID> (641) 27980806 27981 27982> <NAME> (641) 27983terbacil 27984 27985> <SOL> (641) 27986-2.48 27987 27988> <SOL_classification> (641) 27989(B) medium 27990 27991> <smiles> (641) 27992CC1=C(Cl)C(=O)N(C(C)(C)C)C(=O)N1 27993 27994$$$$ 27995chloroxuron 27996 RDKit 2D 27997 27998 20 21 0 0 0 0 0 0 0 0999 V2000 27999 3.8916 -4.9570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28000 3.8933 -3.7570 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 28001 4.9336 -3.1588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28002 2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28003 1.5548 -3.6021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28004 2.5973 -1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 28005 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28006 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28007 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28008 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28009 -2.6003 1.4977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28010 -3.8990 0.7455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28011 -5.2007 1.4909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28012 -6.4972 0.7364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28013 -6.4920 -0.7636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28014 -7.5291 -1.3672 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 28015 -5.1903 -1.5091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28016 -3.8939 -0.7546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28017 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28018 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28019 1 2 1 0 28020 2 3 1 0 28021 2 4 1 0 28022 4 5 2 0 28023 4 6 1 0 28024 6 7 1 0 28025 7 8 2 0 28026 8 9 1 0 28027 9 10 2 0 28028 10 11 1 0 28029 11 12 1 0 28030 12 13 2 0 28031 13 14 1 0 28032 14 15 2 0 28033 15 16 1 0 28034 15 17 1 0 28035 17 18 2 0 28036 18 12 1 0 28037 10 19 1 0 28038 19 20 2 0 28039 20 7 1 0 28040M END 28041> <ID> (642) 28042808 28043 28044> <NAME> (642) 28045chloroxuron 28046 28047> <SOL> (642) 28048-4.89 28049 28050> <SOL_classification> (642) 28051(A) low 28052 28053> <smiles> (642) 28054CN(C)C(=O)Nc2ccc(Oc1ccc(Cl)cc1)cc2 28055 28056$$$$ 28057nitrofen 28058 RDKit 2D 28059 28060 18 19 0 0 0 0 0 0 0 0999 V2000 28061 2.5956 -2.7031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28062 2.5973 -1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 28063 3.6375 -0.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28064 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28065 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28066 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28067 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28068 -2.6003 1.4977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28069 -3.8990 0.7455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28070 -5.2007 1.4909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28071 -6.4972 0.7364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28072 -6.4920 -0.7636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28073 -5.1903 -1.5091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28074 -7.5291 -1.3672 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 28075 -5.2049 2.6909 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 28076 -3.8939 -0.7546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28077 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28078 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28079 1 2 1 0 28080 2 3 2 0 28081 2 4 1 0 28082 4 5 2 0 28083 5 6 1 0 28084 6 7 2 0 28085 7 8 1 0 28086 8 9 1 0 28087 9 10 2 0 28088 10 11 1 0 28089 11 12 2 0 28090 12 13 1 0 28091 12 14 1 0 28092 10 15 1 0 28093 9 16 1 0 28094 16 13 2 0 28095 7 17 1 0 28096 4 18 1 0 28097 18 17 2 0 28098M CHG 2 1 -1 2 1 28099M END 28100> <ID> (643) 28101809 28102 28103> <NAME> (643) 28104nitrofen 28105 28106> <SOL> (643) 28107-5.46 28108 28109> <SOL_classification> (643) 28110(A) low 28111 28112> <smiles> (643) 28113O=N(=O)c(ccc(Oc(c(cc(c1)Cl)Cl)c1)c2)c2 28114 28115$$$$ 28116trifluralin 28117 RDKit 2D 28118 28119 23 23 0 0 0 0 0 0 0 0999 V2000 28120 3.8916 -4.9570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28121 3.8933 -3.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28122 2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28123 2.5973 -1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 28124 3.8999 -0.7576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28125 5.1972 -1.5121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28126 6.2387 -0.9161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28127 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28128 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28129 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28130 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28131 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28132 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28133 -0.0031 -3.0008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 28134 -1.0432 -3.5994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28135 1.0351 -3.6026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28136 -2.5988 1.5004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28137 -2.5996 2.7004 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 28138 -3.6378 0.9001 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 28139 -3.6383 2.0999 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 28140 2.5972 1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 28141 2.5955 2.7031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28142 3.6375 0.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28143 1 2 1 0 28144 2 3 1 0 28145 3 4 1 0 28146 4 5 1 0 28147 5 6 1 0 28148 6 7 1 0 28149 4 8 1 0 28150 8 9 2 0 28151 9 10 1 0 28152 10 11 2 0 28153 11 12 1 0 28154 12 13 2 0 28155 13 8 1 0 28156 13 14 1 0 28157 14 15 1 0 28158 14 16 2 0 28159 11 17 1 0 28160 17 18 1 0 28161 17 19 1 0 28162 17 20 1 0 28163 9 21 1 0 28164 21 22 1 0 28165 21 23 2 0 28166M CHG 4 14 1 15 -1 21 1 22 -1 28167M END 28168> <ID> (644) 28169810 28170 28171> <NAME> (644) 28172trifluralin 28173 28174> <SOL> (644) 28175-5.68 28176 28177> <SOL_classification> (644) 28178(A) low 28179 28180> <smiles> (644) 28181CCCN(CCC)c1c(cc(cc1N(=O)=O)C(F)(F)F)N(=O)=O 28182 28183$$$$ 28184triadimefon 28185 RDKit 2D 28186 28187 20 21 0 0 0 0 0 0 0 0999 V2000 28188 0.2444 -5.8462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28189 1.2859 -5.2502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28190 1.2811 -6.4502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28191 2.3226 -5.8545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28192 1.2925 -3.7494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28193 0.2558 -3.1451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28194 2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28195 2.5973 -1.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28196 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28197 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28198 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28199 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28200 -2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 28201 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28202 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28203 3.8933 -3.7570 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 28204 4.0312 -5.2378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28205 5.4984 -5.5497 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 28206 6.2484 -4.2507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28207 5.2447 -3.1359 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 28208 1 2 1 0 28209 2 3 1 0 28210 2 4 1 0 28211 2 5 1 0 28212 5 6 2 0 28213 5 7 1 0 28214 7 8 1 0 28215 8 9 1 0 28216 9 10 2 0 28217 10 11 1 0 28218 11 12 2 0 28219 12 13 1 0 28220 12 14 1 0 28221 14 15 2 0 28222 15 9 1 0 28223 7 16 1 0 28224 16 17 1 0 28225 17 18 2 0 28226 18 19 1 0 28227 19 20 2 0 28228 20 16 1 0 28229M END 28230> <ID> (645) 28231811 28232 28233> <NAME> (645) 28234triadimefon 28235 28236> <SOL> (645) 28237-3.61 28238 28239> <SOL_classification> (645) 28240(A) low 28241 28242> <smiles> (645) 28243CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n2cncn2 28244 28245$$$$ 28246butanethiol 28247 RDKit 2D 28248 28249 5 4 0 0 0 0 0 0 0 0999 V2000 28250 0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28251 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28252 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28253 3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28254 4.9394 0.1503 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 28255 1 2 1 0 28256 2 3 1 0 28257 3 4 1 0 28258 4 5 1 0 28259M END 28260> <ID> (646) 28261813 28262 28263> <NAME> (646) 28264butanethiol 28265 28266> <SOL> (646) 28267-2.18 28268 28269> <SOL_classification> (646) 28270(B) medium 28271 28272> <smiles> (646) 28273CCCCS 28274 28275$$$$ 28276thiophenol 28277 RDKit 2D 28278 28279 7 7 0 0 0 0 0 0 0 0999 V2000 28280 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28281 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28282 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28283 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28284 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28285 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28286 0.0000 -2.7000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 28287 1 2 2 0 28288 2 3 1 0 28289 3 4 2 0 28290 4 5 1 0 28291 5 6 2 0 28292 6 1 1 0 28293 6 7 1 0 28294M END 28295> <ID> (647) 28296814 28297 28298> <NAME> (647) 28299thiophenol 28300 28301> <SOL> (647) 28302-2.12 28303 28304> <SOL_classification> (647) 28305(B) medium 28306 28307> <smiles> (647) 28308c1ccccc1S 28309 28310$$$$ 28311ametryn 28312 RDKit 2D 28313 28314 15 15 0 0 0 0 0 0 0 0999 V2000 28315 3.6331 -3.6060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28316 2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28317 2.5973 -1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 28318 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28319 1.2990 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 28320 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28321 -0.0031 3.0008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 28322 -1.3039 3.7494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28323 -1.3064 4.9494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28324 -2.3421 3.1476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28325 -1.2990 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 28326 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28327 -2.5972 -1.5031 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 28328 -2.5955 -2.7031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28329 0.0000 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 28330 1 2 1 0 28331 2 3 1 0 28332 3 4 1 0 28333 4 5 2 0 28334 5 6 1 0 28335 6 7 1 0 28336 7 8 1 0 28337 8 9 1 0 28338 8 10 1 0 28339 6 11 2 0 28340 11 12 1 0 28341 12 13 1 0 28342 13 14 1 0 28343 12 15 2 0 28344 15 4 1 0 28345M END 28346> <ID> (648) 28347815 28348 28349> <NAME> (648) 28350ametryn 28351 28352> <SOL> (648) 28353-3.04 28354 28355> <SOL_classification> (648) 28356(A) low 28357 28358> <smiles> (648) 28359CCNc1nc(NC(C)C)nc(SC)n1 28360 28361$$$$ 28362terbutryne 28363 RDKit 2D 28364 28365 16 16 0 0 0 0 0 0 0 0999 V2000 28366 3.6331 -3.6060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28367 2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28368 2.5973 -1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 28369 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28370 1.2990 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 28371 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28372 -0.0031 3.0008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 28373 -1.3039 3.7494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28374 -1.3064 4.9494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28375 -2.3421 3.1476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28376 -2.3443 4.3474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28377 -1.2990 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 28378 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28379 -2.5972 -1.5031 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 28380 -2.5955 -2.7031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28381 0.0000 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 28382 1 2 1 0 28383 2 3 1 0 28384 3 4 1 0 28385 4 5 2 0 28386 5 6 1 0 28387 6 7 1 0 28388 7 8 1 0 28389 8 9 1 0 28390 8 10 1 0 28391 8 11 1 0 28392 6 12 2 0 28393 12 13 1 0 28394 13 14 1 0 28395 14 15 1 0 28396 13 16 2 0 28397 16 4 1 0 28398M END 28399> <ID> (649) 28400816 28401 28402> <NAME> (649) 28403terbutryne 28404 28405> <SOL> (649) 28406-4 28407 28408> <SOL_classification> (649) 28409(A) low 28410 28411> <smiles> (649) 28412CCNc1nc(NC(C)(C)C)nc(SC)n1 28413 28414$$$$ 28415ethylenethiourea 28416 RDKit 2D 28417 28418 6 6 0 0 0 0 0 0 0 0999 V2000 28419 0.7500 -1.0323 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 28420 1.2135 0.3943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28421 2.3548 0.7651 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 28422 0.0000 1.2760 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 28423 -1.2135 0.3943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28424 -0.7500 -1.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28425 1 2 1 0 28426 2 3 2 0 28427 2 4 1 0 28428 4 5 1 0 28429 1 6 1 0 28430 6 5 1 0 28431M END 28432> <ID> (650) 28433818 28434 28435> <NAME> (650) 28436ethylenethiourea 28437 28438> <SOL> (650) 28439-0.71 28440 28441> <SOL_classification> (650) 28442(C) high 28443 28444> <smiles> (650) 28445N(C(=S)NC1)C1 28446 28447$$$$ 284481,3-diethylthiourea 28449 RDKit 2D 28450 28451 8 7 0 0 0 0 0 0 0 0999 V2000 28452 0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28453 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28454 2.6000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 28455 3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28456 3.9000 1.9500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 28457 5.2000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 28458 6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28459 7.5394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28460 1 2 1 0 28461 2 3 1 0 28462 3 4 1 0 28463 4 5 2 0 28464 4 6 1 0 28465 6 7 1 0 28466 7 8 1 0 28467M END 28468> <ID> (651) 28469819 28470 28471> <NAME> (651) 284721,3-diethylthiourea 28473 28474> <SOL> (651) 28475-1.46 28476 28477> <SOL_classification> (651) 28478(B) medium 28479 28480> <smiles> (651) 28481CCNC(=S)NCC 28482 28483$$$$ 284841-phenylthiourea 28485 RDKit 2D 28486 28487 10 10 0 0 0 0 0 0 0 0999 V2000 28488 1.5548 -3.6021 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 28489 2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28490 3.6331 -3.6060 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 28491 2.5973 -1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 28492 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28493 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28494 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28495 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28496 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28497 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28498 1 2 1 0 28499 2 3 2 0 28500 2 4 1 0 28501 4 5 1 0 28502 5 6 2 0 28503 6 7 1 0 28504 7 8 2 0 28505 8 9 1 0 28506 5 10 1 0 28507 10 9 2 0 28508M END 28509> <ID> (652) 28510820 28511 28512> <NAME> (652) 285131-phenylthiourea 28514 28515> <SOL> (652) 28516-1.77 28517 28518> <SOL_classification> (652) 28519(B) medium 28520 28521> <smiles> (652) 28522NC(=S)Nc(cccc1)c1 28523 28524$$$$ 285252-thiouracil 28526 RDKit 2D 28527 28528 8 8 0 0 0 0 0 0 0 0999 V2000 28529 1.2990 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 28530 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28531 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28532 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28533 -1.2990 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 28534 -2.3383 1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28535 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28536 0.0000 -2.7000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 28537 1 2 2 0 28538 2 3 1 0 28539 3 4 2 0 28540 4 5 1 0 28541 4 6 1 0 28542 1 7 1 0 28543 7 5 2 0 28544 7 8 1 0 28545M END 28546> <ID> (653) 28547821 28548 28549> <NAME> (653) 285502-thiouracil 28551 28552> <SOL> (653) 28553-2.26 28554 28555> <SOL_classification> (653) 28556(B) medium 28557 28558> <smiles> (653) 28559n(ccc(n1)O)c1S 28560 28561$$$$ 28562saccharin 28563 RDKit 2D 28564 28565 12 13 0 0 0 0 0 0 0 0999 V2000 28566 2.0907 -2.3426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28567 1.7138 -1.2033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28568 2.5889 0.0182 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 28569 1.7138 1.2033 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 28570 0.8955 2.0810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28571 2.8908 1.4370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28572 0.2917 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28573 -1.0028 1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28574 -2.3155 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28575 -2.3155 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28576 -1.0028 -1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28577 0.2917 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28578 1 2 2 0 28579 2 3 1 0 28580 3 4 1 0 28581 4 5 2 0 28582 4 6 2 0 28583 4 7 1 0 28584 7 8 2 0 28585 8 9 1 0 28586 9 10 2 0 28587 10 11 1 0 28588 2 12 1 0 28589 12 7 1 0 28590 12 11 2 0 28591M END 28592> <ID> (654) 28593823 28594 28595> <NAME> (654) 28596saccharin 28597 28598> <SOL> (654) 28599-1.64 28600 28601> <SOL_classification> (654) 28602(B) medium 28603 28604> <smiles> (654) 28605O=C(NS(=O)(=O)c1cccc2)c12 28606 28607$$$$ 286084-toluenesulfonamide 28609 RDKit 2D 28610 28611 11 11 0 0 0 0 0 0 0 0999 V2000 28612 3.6384 -0.9011 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28613 2.5988 -1.5004 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 28614 2.5984 -2.7004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28615 3.6377 -2.1009 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 28616 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28617 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28618 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28619 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28620 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28621 -2.3383 1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28622 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28623 1 2 2 0 28624 2 3 2 0 28625 2 4 1 0 28626 2 5 1 0 28627 5 6 2 0 28628 6 7 1 0 28629 7 8 2 0 28630 8 9 1 0 28631 8 10 1 0 28632 5 11 1 0 28633 11 9 2 0 28634M END 28635> <ID> (655) 28636824 28637 28638> <NAME> (655) 286394-toluenesulfonamide 28640 28641> <SOL> (655) 28642-1.74 28643 28644> <SOL_classification> (655) 28645(B) medium 28646 28647> <smiles> (655) 28648O=S(=O)(N)c(ccc(c1)C)c1 28649 28650$$$$ 286512-toluenesulfonamide 28652 RDKit 2D 28653 28654 11 11 0 0 0 0 0 0 0 0999 V2000 28655 3.6384 -0.9011 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28656 2.5988 -1.5004 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 28657 2.5984 -2.7004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28658 3.6377 -2.1009 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 28659 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28660 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28661 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28662 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28663 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28664 2.3383 1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28665 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28666 1 2 2 0 28667 2 3 2 0 28668 2 4 1 0 28669 2 5 1 0 28670 5 6 2 0 28671 6 7 1 0 28672 7 8 2 0 28673 8 9 1 0 28674 6 10 1 0 28675 5 11 1 0 28676 11 9 2 0 28677M END 28678> <ID> (656) 28679825 28680 28681> <NAME> (656) 286822-toluenesulfonamide 28683 28684> <SOL> (656) 28685-2.02 28686 28687> <SOL_classification> (656) 28688(B) medium 28689 28690> <smiles> (656) 28691O=S(=O)(N)c(c(ccc1)C)c1 28692 28693$$$$ 28694oryzalin 28695 RDKit 2D 28696 28697 23 23 0 0 0 0 0 0 0 0999 V2000 28698 3.8916 -4.9570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28699 3.8933 -3.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28700 2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28701 2.5973 -1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 28702 3.8999 -0.7576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28703 5.1972 -1.5121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28704 6.2387 -0.9161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28705 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28706 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28707 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28708 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28709 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28710 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28711 -0.0031 -3.0008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 28712 -1.0432 -3.5994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28713 1.0351 -3.6026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28714 -2.5988 1.5004 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 28715 -3.6378 0.9001 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 28716 -2.5996 2.7004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28717 -3.6383 2.0999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28718 2.5972 1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 28719 2.5955 2.7031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28720 3.6375 0.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28721 1 2 1 0 28722 2 3 1 0 28723 3 4 1 0 28724 4 5 1 0 28725 5 6 1 0 28726 6 7 1 0 28727 4 8 1 0 28728 8 9 2 0 28729 9 10 1 0 28730 10 11 2 0 28731 11 12 1 0 28732 12 13 2 0 28733 13 8 1 0 28734 13 14 1 0 28735 14 15 1 0 28736 14 16 2 0 28737 11 17 1 0 28738 17 18 1 0 28739 17 19 2 0 28740 17 20 2 0 28741 9 21 1 0 28742 21 22 1 0 28743 21 23 2 0 28744M CHG 4 14 1 15 -1 21 1 22 -1 28745M END 28746> <ID> (657) 28747826 28748 28749> <NAME> (657) 28750oryzalin 28751 28752> <SOL> (657) 28753-5.16 28754 28755> <SOL_classification> (657) 28756(A) low 28757 28758> <smiles> (657) 28759CCCN(CCC)c1c(cc(cc1N(=O)=O)S(N)(=O)=O)N(=O)=O 28760 28761$$$$ 28762triethyl_phosphate 28763 RDKit 2D 28764 28765 11 10 0 0 0 0 0 0 0 0999 V2000 28766 3.9000 1.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28767 3.9000 0.7500 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 28768 2.6000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28769 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28770 0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28771 5.2000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28772 6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28773 7.5394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28774 2.5761 1.5169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28775 2.5773 3.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28776 1.5389 3.6192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28777 1 2 2 0 28778 2 3 1 0 28779 3 4 1 0 28780 4 5 1 0 28781 2 6 1 0 28782 6 7 1 0 28783 7 8 1 0 28784 2 9 1 0 28785 9 10 1 0 28786 10 11 1 0 28787M END 28788> <ID> (658) 28789828 28790 28791> <NAME> (658) 28792triethyl_phosphate 28793 28794> <SOL> (658) 287950.43 28796 28797> <SOL_classification> (658) 28798(C) high 28799 28800> <smiles> (658) 28801O=P(OCC)(OCC)OCC 28802 28803$$$$ 28804tricresyl_phosphate 28805 RDKit 2D 28806 28807 29 31 0 0 0 0 0 0 0 0999 V2000 28808 3.8969 0.4545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28809 3.8990 -0.7455 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 28810 2.6003 -1.4977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28811 2.6015 -2.9986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28812 3.9027 -3.7449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28813 3.9070 -5.2449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28814 2.6101 -5.9986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28815 2.6135 -7.1986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28816 1.3089 -5.2523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28817 1.3046 -3.7523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28818 0.2637 -3.1552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28819 5.2003 -1.4932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28820 6.4990 -0.7409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28821 6.4939 0.7591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28822 7.7903 1.5136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28823 7.7862 2.7136 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28824 9.0919 0.7681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28825 9.0971 -0.7319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28826 7.8007 -1.4864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28827 7.8049 -2.6864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28828 2.5738 0.0191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28829 2.5724 1.5199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28830 1.2742 2.2714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28831 0.2343 1.6726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28832 1.2758 3.7714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28833 2.5757 4.5200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28834 3.8739 3.7686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28835 3.8723 2.2686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28836 4.9109 1.6675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28837 1 2 2 0 28838 2 3 1 0 28839 3 4 1 0 28840 4 5 2 0 28841 5 6 1 0 28842 6 7 2 0 28843 7 8 1 0 28844 7 9 1 0 28845 9 10 2 0 28846 10 4 1 0 28847 10 11 1 0 28848 2 12 1 0 28849 12 13 1 0 28850 13 14 2 0 28851 14 15 1 0 28852 15 16 1 0 28853 15 17 2 0 28854 17 18 1 0 28855 18 19 2 0 28856 19 13 1 0 28857 19 20 1 0 28858 2 21 1 0 28859 21 22 1 0 28860 22 23 2 0 28861 23 24 1 0 28862 23 25 1 0 28863 25 26 2 0 28864 26 27 1 0 28865 27 28 2 0 28866 28 22 1 0 28867 28 29 1 0 28868M END 28869> <ID> (659) 28870829 28871 28872> <NAME> (659) 28873tricresyl_phosphate 28874 28875> <SOL> (659) 28876-6.7 28877 28878> <SOL_classification> (659) 28879(A) low 28880 28881> <smiles> (659) 28882O=P(Oc1ccc(O)cc1C)(Oc2cc(O)ccc2C)Oc3c(O)cccc3C 28883 28884$$$$ 28885phorate 28886 RDKit 2D 28887 28888 13 12 0 0 0 0 0 0 0 0999 V2000 28889 0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28890 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28891 2.6000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28892 3.9000 0.7500 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 28893 3.9000 1.9500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 28894 2.5761 1.5169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28895 2.5773 3.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28896 1.5389 3.6192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28897 5.2000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 28898 6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28899 7.7999 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 28900 9.0999 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28901 10.1394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28902 1 2 1 0 28903 2 3 1 0 28904 3 4 1 0 28905 4 5 2 0 28906 4 6 1 0 28907 6 7 1 0 28908 7 8 1 0 28909 4 9 1 0 28910 9 10 1 0 28911 10 11 1 0 28912 11 12 1 0 28913 12 13 1 0 28914M END 28915> <ID> (660) 28916830 28917 28918> <NAME> (660) 28919phorate 28920 28921> <SOL> (660) 28922-4.11 28923 28924> <SOL_classification> (660) 28925(A) low 28926 28927> <smiles> (660) 28928CCOP(=S)(OCC)SCSCC 28929 28930$$$$ 28931disulfoton 28932 RDKit 2D 28933 28934 14 13 0 0 0 0 0 0 0 0999 V2000 28935 0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28936 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28937 2.6000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28938 3.9000 0.7500 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 28939 3.9000 1.9500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 28940 2.5761 1.5169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28941 2.5773 3.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28942 1.5389 3.6192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28943 5.2000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 28944 6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28945 7.7999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28946 9.0999 0.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 28947 10.3999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28948 11.4393 0.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28949 1 2 1 0 28950 2 3 1 0 28951 3 4 1 0 28952 4 5 2 0 28953 4 6 1 0 28954 6 7 1 0 28955 7 8 1 0 28956 4 9 1 0 28957 9 10 1 0 28958 10 11 1 0 28959 11 12 1 0 28960 12 13 1 0 28961 13 14 1 0 28962M END 28963> <ID> (661) 28964831 28965 28966> <NAME> (661) 28967disulfoton 28968 28969> <SOL> (661) 28970-4.23 28971 28972> <SOL_classification> (661) 28973(A) low 28974 28975> <smiles> (661) 28976CCOP(=S)(OCC)SCCSCC 28977 28978$$$$ 28979prometryn 28980 RDKit 2D 28981 28982 19 20 0 0 0 0 0 0 0 0999 V2000 28983 8.3146 -2.5273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28984 7.1146 -2.5384 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28985 6.3513 -1.2462 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 28986 6.9413 -0.2013 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 28987 7.8812 -1.2293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28988 8.4703 -0.1839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28989 4.8506 -1.2602 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 28990 4.0872 0.0320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28991 2.5889 0.0182 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 28992 1.7138 1.2033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28993 2.0825 2.3453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28994 0.2917 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28995 -1.0028 1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28996 -2.3155 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28997 -2.3155 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28998 -1.0028 -1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28999 0.2917 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29000 1.7138 -1.2033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29001 2.0907 -2.3426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29002 1 2 1 0 29003 2 3 1 0 29004 3 4 2 0 29005 3 5 1 0 29006 5 6 1 0 29007 3 7 1 0 29008 7 8 1 0 29009 8 9 1 0 29010 9 10 1 0 29011 10 11 2 0 29012 10 12 1 0 29013 12 13 2 0 29014 13 14 1 0 29015 14 15 2 0 29016 15 16 1 0 29017 16 17 2 0 29018 17 12 1 0 29019 17 18 1 0 29020 18 9 1 0 29021 18 19 2 0 29022M END 29023> <ID> (662) 29024833 29025 29026> <NAME> (662) 29027prometryn 29028 29029> <SOL> (662) 29030-4.1 29031 29032> <SOL_classification> (662) 29033(A) low 29034 29035> <smiles> (662) 29036COP(=S)(OC)SCN2C(=O)c1ccccc1C2=O 29037 29038$$$$ 29039chlorpyriphos_methyl 29040 RDKit 2D 29041 29042 16 16 0 0 0 0 0 0 0 0999 V2000 29043 6.2387 -0.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29044 5.2003 -1.4932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29045 3.8990 -0.7455 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 29046 3.8969 0.4545 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 29047 5.2216 0.0237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29048 5.2185 1.2237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29049 2.6003 -1.4977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29050 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29051 1.2990 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 29052 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29053 0.0000 2.7000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 29054 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29055 -2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 29056 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29057 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29058 0.0000 -2.7000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 29059 1 2 1 0 29060 2 3 1 0 29061 3 4 2 0 29062 3 5 1 0 29063 5 6 1 0 29064 3 7 1 0 29065 7 8 1 0 29066 8 9 2 0 29067 9 10 1 0 29068 10 11 1 0 29069 10 12 2 0 29070 12 13 1 0 29071 12 14 1 0 29072 14 15 2 0 29073 15 8 1 0 29074 15 16 1 0 29075M END 29076> <ID> (663) 29077834 29078 29079> <NAME> (663) 29080chlorpyriphos_methyl 29081 29082> <SOL> (663) 29083-4.82 29084 29085> <SOL_classification> (663) 29086(A) low 29087 29088> <smiles> (663) 29089COP(=S)(OC)Oc1nc(Cl)c(Cl)cc1Cl 29090 29091$$$$ 29092parathion_methyl 29093 RDKit 2D 29094 29095 16 16 0 0 0 0 0 0 0 0999 V2000 29096 3.8916 -4.9570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29097 3.8933 -3.7570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29098 2.5951 -3.0039 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 29099 1.5548 -3.6021 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 29100 2.5903 -4.5339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29101 1.5495 -5.1312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29102 2.5973 -1.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29103 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29104 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29105 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29106 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29107 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29108 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29109 -2.6003 1.4977 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 29110 -3.6387 0.8962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29111 -2.6024 2.6977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29112 1 2 1 0 29113 2 3 1 0 29114 3 4 2 0 29115 3 5 1 0 29116 5 6 1 0 29117 3 7 1 0 29118 7 8 1 0 29119 8 9 2 0 29120 9 10 1 0 29121 10 11 2 0 29122 11 12 1 0 29123 12 13 2 0 29124 13 8 1 0 29125 11 14 1 0 29126 14 15 1 0 29127 14 16 2 0 29128M CHG 2 14 1 15 -1 29129M END 29130> <ID> (664) 29131835 29132 29133> <NAME> (664) 29134parathion_methyl 29135 29136> <SOL> (664) 29137-3.68 29138 29139> <SOL_classification> (664) 29140(A) low 29141 29142> <smiles> (664) 29143COP(=S)(OC)Oc1ccc(cc1)N(=O)=O 29144 29145$$$$ 29146dicaphton 29147 RDKit 2D 29148 29149 17 17 0 0 0 0 0 0 0 0999 V2000 29150 6.2387 -0.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29151 5.2003 -1.4932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29152 3.8990 -0.7455 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 29153 3.8969 0.4545 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 29154 5.2216 0.0237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29155 5.2185 1.2237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29156 2.6003 -1.4977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29157 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29158 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29159 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29160 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29161 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29162 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29163 0.0000 -2.7000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 29164 -2.6003 1.4977 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 29165 -3.6387 0.8962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29166 -2.6024 2.6977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29167 1 2 1 0 29168 2 3 1 0 29169 3 4 2 0 29170 3 5 1 0 29171 5 6 1 0 29172 3 7 1 0 29173 7 8 1 0 29174 8 9 2 0 29175 9 10 1 0 29176 10 11 2 0 29177 11 12 1 0 29178 12 13 2 0 29179 13 8 1 0 29180 13 14 1 0 29181 11 15 1 0 29182 15 16 1 0 29183 15 17 2 0 29184M CHG 2 15 1 16 -1 29185M END 29186> <ID> (665) 29187836 29188 29189> <NAME> (665) 29190dicaphton 29191 29192> <SOL> (665) 29193-4.31 29194 29195> <SOL_classification> (665) 29196(A) low 29197 29198> <smiles> (665) 29199COP(=S)(OC)Oc1ccc(cc1Cl)N(=O)=O 29200 29201$$$$ 29202ethion 29203 RDKit 2D 29204 29205 19 18 0 0 0 0 0 0 0 0999 V2000 29206 0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29207 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29208 2.6000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29209 3.9000 0.7500 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 29210 3.9000 1.9500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 29211 2.5761 1.5169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29212 2.5773 3.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29213 1.5389 3.6192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29214 5.2000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 29215 6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29216 7.7999 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 29217 9.0999 0.7500 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 29218 9.0999 1.9500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 29219 10.3999 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29220 11.6999 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29221 12.7393 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29222 7.7760 1.5169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29223 7.7772 3.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29224 6.7389 3.6192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29225 1 2 1 0 29226 2 3 1 0 29227 3 4 1 0 29228 4 5 2 0 29229 4 6 1 0 29230 6 7 1 0 29231 7 8 1 0 29232 4 9 1 0 29233 9 10 1 0 29234 10 11 1 0 29235 11 12 1 0 29236 12 13 2 0 29237 12 14 1 0 29238 14 15 1 0 29239 15 16 1 0 29240 12 17 1 0 29241 17 18 1 0 29242 18 19 1 0 29243M END 29244> <ID> (666) 29245838 29246 29247> <NAME> (666) 29248ethion 29249 29250> <SOL> (666) 29251-5.54 29252 29253> <SOL_classification> (666) 29254(A) low 29255 29256> <smiles> (666) 29257CCOP(=S)(OCC)SCSP(=S)(OCC)OCC 29258 29259$$$$ 29260DEF 29261 RDKit 2D 29262 29263 17 16 0 0 0 0 0 0 0 0999 V2000 29264 6.5000 1.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29265 6.5000 0.7500 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 29266 5.2000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 29267 3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29268 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29269 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29270 0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29271 7.7999 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 29272 9.0999 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29273 10.3999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29274 11.6999 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29275 12.7393 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29276 5.1760 1.5169 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 29277 5.1773 3.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29278 3.8786 3.7700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29279 3.8798 5.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29280 2.8415 5.8723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29281 1 2 2 0 29282 2 3 1 0 29283 3 4 1 0 29284 4 5 1 0 29285 5 6 1 0 29286 6 7 1 0 29287 2 8 1 0 29288 8 9 1 0 29289 9 10 1 0 29290 10 11 1 0 29291 11 12 1 0 29292 2 13 1 0 29293 13 14 1 0 29294 14 15 1 0 29295 15 16 1 0 29296 16 17 1 0 29297M END 29298> <ID> (667) 29299839 29300 29301> <NAME> (667) 29302DEF 29303 29304> <SOL> (667) 29305-5.14 29306 29307> <SOL_classification> (667) 29308(A) low 29309 29310> <smiles> (667) 29311O=P(SCCCC)(SCCCC)SCCCC 29312 29313$$$$ 29314bromophos 29315 RDKit 2D 29316 29317 16 16 0 0 0 0 0 0 0 0999 V2000 29318 6.2387 -0.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29319 5.2003 -1.4932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29320 3.8990 -0.7455 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 29321 3.8969 0.4545 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 29322 5.2216 0.0237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29323 5.2185 1.2237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29324 2.6003 -1.4977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29325 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29326 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29327 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29328 0.0000 2.7000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 29329 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29330 -2.3383 1.3500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 29331 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29332 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29333 0.0000 -2.7000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 29334 1 2 1 0 29335 2 3 1 0 29336 3 4 2 0 29337 3 5 1 0 29338 5 6 1 0 29339 3 7 1 0 29340 7 8 1 0 29341 8 9 2 0 29342 9 10 1 0 29343 10 11 1 0 29344 10 12 2 0 29345 12 13 1 0 29346 12 14 1 0 29347 14 15 2 0 29348 15 8 1 0 29349 15 16 1 0 29350M END 29351> <ID> (668) 29352840 29353 29354> <NAME> (668) 29355bromophos 29356 29357> <SOL> (668) 29358-6.09 29359 29360> <SOL_classification> (668) 29361(A) low 29362 29363> <smiles> (668) 29364COP(=S)(OC)Oc1cc(Cl)c(Br)cc1Cl 29365 29366$$$$ 29367ronnel 29368 RDKit 2D 29369 29370 16 16 0 0 0 0 0 0 0 0999 V2000 29371 6.2387 -0.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29372 5.2003 -1.4932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29373 3.8990 -0.7455 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 29374 3.8969 0.4545 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 29375 5.2216 0.0237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29376 5.2185 1.2237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29377 2.6003 -1.4977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29378 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29379 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29380 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29381 0.0000 2.7000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 29382 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29383 -2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 29384 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29385 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29386 0.0000 -2.7000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 29387 1 2 1 0 29388 2 3 1 0 29389 3 4 2 0 29390 3 5 1 0 29391 5 6 1 0 29392 3 7 1 0 29393 7 8 1 0 29394 8 9 2 0 29395 9 10 1 0 29396 10 11 1 0 29397 10 12 2 0 29398 12 13 1 0 29399 12 14 1 0 29400 14 15 2 0 29401 15 8 1 0 29402 15 16 1 0 29403M END 29404> <ID> (669) 29405841 29406 29407> <NAME> (669) 29408ronnel 29409 29410> <SOL> (669) 29411-5.72 29412 29413> <SOL_classification> (669) 29414(A) low 29415 29416> <smiles> (669) 29417COP(=S)(OC)Oc1cc(Cl)c(Cl)cc1Cl 29418 29419$$$$ 29420cholic_acid 29421 RDKit 2D 29422 29423 29 32 0 0 0 0 0 0 0 0999 V2000 29424 5.8925 8.2453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29425 5.8945 7.0453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29426 6.9348 6.4473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29427 4.5964 6.2919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29428 4.5988 4.7911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29429 3.3007 4.0378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29430 3.3032 2.5367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29431 2.0440 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29432 2.0440 0.3467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29433 0.8030 -0.3650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29434 -0.4380 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29435 -1.6790 -0.3832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29436 -1.6790 -1.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29437 -0.4197 -2.5550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29438 -2.9382 -2.5732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29439 -4.1792 -1.8432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29440 -5.2209 -2.4390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29441 -4.1792 -0.4015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29442 -2.9565 0.3102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29443 -1.6930 0.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29444 -0.4562 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29445 0.8212 -1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29446 1.8698 -2.3902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29447 4.5625 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29448 0.8030 2.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29449 0.8068 3.7185 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29450 2.0413 2.9885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29451 4.5625 1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29452 2.2604 4.6358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29453 1 2 2 0 29454 2 3 1 0 29455 2 4 1 0 29456 4 5 1 0 29457 5 6 1 0 29458 6 7 1 0 29459 7 8 1 0 29460 8 9 1 0 29461 9 10 1 0 29462 10 11 1 0 29463 11 12 1 0 29464 12 13 1 0 29465 13 14 1 0 29466 13 15 1 0 29467 15 16 1 0 29468 16 17 1 0 29469 16 18 1 0 29470 12 19 1 0 29471 19 18 1 0 29472 12 20 1 0 29473 11 21 1 0 29474 10 22 1 0 29475 22 14 1 0 29476 22 23 1 0 29477 9 24 1 0 29478 8 25 1 0 29479 25 21 1 0 29480 25 26 1 0 29481 8 27 1 0 29482 7 28 1 0 29483 28 24 1 0 29484 6 29 1 0 29485M END 29486> <ID> (670) 29487843 29488 29489> <NAME> (670) 29490cholic_acid 29491 29492> <SOL> (670) 29493-3.37 29494 29495> <SOL_classification> (670) 29496(A) low 29497 29498> <smiles> (670) 29499O=C(O)CCC(C(C(C(C(C(C(C(C1)CC(O)C2)(C2)C)C3)C1O)C4)(C3O)C)C4)C 29500 29501$$$$ 29502deoxycholic_acid 29503 RDKit 2D 29504 29505 28 31 0 0 0 0 0 0 0 0999 V2000 29506 5.8925 8.2453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29507 5.8945 7.0453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29508 6.9348 6.4473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29509 4.5964 6.2919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29510 4.5988 4.7911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29511 3.3007 4.0378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29512 3.3032 2.5367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29513 2.0440 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29514 2.0440 0.3467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29515 0.8030 -0.3650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29516 -0.4380 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29517 -1.6790 -0.3832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29518 -1.6790 -1.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29519 -0.4197 -2.5550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29520 -2.9382 -2.5732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29521 -4.1792 -1.8432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29522 -5.2209 -2.4390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29523 -4.1792 -0.4015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29524 -2.9565 0.3102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29525 -1.6930 0.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29526 -0.4562 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29527 0.8212 -1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29528 4.5625 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29529 0.8030 2.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29530 0.8068 3.7185 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29531 2.0413 2.9885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29532 4.5625 1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29533 2.2604 4.6358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29534 1 2 2 0 29535 2 3 1 0 29536 2 4 1 0 29537 4 5 1 0 29538 5 6 1 0 29539 6 7 1 0 29540 7 8 1 0 29541 8 9 1 0 29542 9 10 1 0 29543 10 11 1 0 29544 11 12 1 0 29545 12 13 1 0 29546 13 14 1 0 29547 13 15 1 0 29548 15 16 1 0 29549 16 17 1 0 29550 16 18 1 0 29551 12 19 1 0 29552 19 18 1 0 29553 12 20 1 0 29554 11 21 1 0 29555 10 22 1 0 29556 22 14 1 0 29557 9 23 1 0 29558 8 24 1 0 29559 24 21 1 0 29560 24 25 1 0 29561 8 26 1 0 29562 7 27 1 0 29563 27 23 1 0 29564 6 28 1 0 29565M END 29566> <ID> (671) 29567844 29568 29569> <NAME> (671) 29570deoxycholic_acid 29571 29572> <SOL> (671) 29573-3.95 29574 29575> <SOL_classification> (671) 29576(A) low 29577 29578> <smiles> (671) 29579O=C(O)CCC(C(C(C(C(C(C(C(C1)CC(O)C2)(C2)C)C3)C1)C4)(C3O)C)C4)C 29580 29581$$$$ 29582hyodeoxycholic_acid 29583 RDKit 2D 29584 29585 28 31 0 0 0 0 0 0 0 0999 V2000 29586 -4.1792 -0.4015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29587 -4.1792 -1.8432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29588 -5.2209 -2.4390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29589 -2.9382 -2.5732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29590 -1.6790 -1.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29591 -0.4197 -2.5550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29592 0.8212 -1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29593 1.8698 -2.3902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29594 0.8030 -0.3650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29595 2.0440 0.3467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29596 4.5625 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29597 4.5625 1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29598 3.3032 2.5367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29599 3.3007 4.0378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29600 2.2604 4.6358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29601 4.5988 4.7911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29602 4.5964 6.2919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29603 5.8945 7.0453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29604 5.8925 8.2453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29605 6.9348 6.4473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29606 2.0440 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29607 2.0413 2.9885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29608 0.8030 2.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29609 -0.4562 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29610 -0.4380 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29611 -1.6790 -0.3832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29612 -1.6930 0.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29613 -2.9565 0.3102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29614 1 2 1 0 29615 2 3 1 0 29616 2 4 1 0 29617 4 5 1 0 29618 5 6 1 0 29619 6 7 1 0 29620 7 8 1 0 29621 7 9 1 0 29622 9 10 1 0 29623 10 11 1 0 29624 11 12 1 0 29625 12 13 1 0 29626 13 14 1 0 29627 14 15 1 0 29628 14 16 1 0 29629 16 17 1 0 29630 17 18 1 0 29631 18 19 2 0 29632 18 20 1 0 29633 13 21 1 0 29634 21 10 1 0 29635 21 22 1 0 29636 21 23 1 0 29637 23 24 1 0 29638 24 25 1 0 29639 25 9 1 0 29640 25 26 1 0 29641 26 5 1 0 29642 26 27 1 0 29643 26 28 1 0 29644 28 1 1 0 29645M END 29646> <ID> (672) 29647845 29648 29649> <NAME> (672) 29650hyodeoxycholic_acid 29651 29652> <SOL> (672) 29653-3.82 29654 29655> <SOL_classification> (672) 29656(A) low 29657 29658> <smiles> (672) 29659C1C(O)CC2CC(O)C3C4CCC(C(C)CCC(=O)O)C4(C)CCC3C2(C)C1 29660 29661$$$$ 29662chenodeoxycholic_acid 29663 RDKit 2D 29664 29665 28 31 0 0 0 0 0 0 0 0999 V2000 29666 2.2604 4.6358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29667 3.3007 4.0378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29668 4.5988 4.7911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29669 4.5964 6.2919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29670 5.8945 7.0453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29671 6.9348 6.4473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29672 5.8925 8.2453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29673 3.3032 2.5367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29674 4.5625 1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29675 4.5625 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29676 2.0440 0.3467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29677 0.8030 -0.3650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29678 0.8212 -1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29679 1.8698 -2.3902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29680 -0.4197 -2.5550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29681 -1.6790 -1.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29682 -2.9382 -2.5732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29683 -4.1792 -1.8432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29684 -5.2209 -2.4390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29685 -4.1792 -0.4015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29686 -2.9565 0.3102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29687 -1.6790 -0.3832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29688 -1.6930 0.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29689 -0.4380 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29690 -0.4562 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29691 0.8030 2.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29692 2.0440 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29693 2.0413 2.9885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29694 1 2 1 0 29695 2 3 1 0 29696 3 4 1 0 29697 4 5 1 0 29698 5 6 1 0 29699 5 7 2 0 29700 2 8 1 0 29701 8 9 1 0 29702 9 10 1 0 29703 10 11 1 0 29704 11 12 1 0 29705 12 13 1 0 29706 13 14 1 0 29707 13 15 1 0 29708 15 16 1 0 29709 16 17 1 0 29710 17 18 1 0 29711 18 19 1 0 29712 18 20 1 0 29713 20 21 1 0 29714 21 22 1 0 29715 22 16 1 0 29716 22 23 1 0 29717 22 24 1 0 29718 24 12 1 0 29719 24 25 1 0 29720 25 26 1 0 29721 26 27 1 0 29722 27 8 1 0 29723 27 11 1 0 29724 27 28 1 0 29725M END 29726> <ID> (673) 29727847 29728 29729> <NAME> (673) 29730chenodeoxycholic_acid 29731 29732> <SOL> (673) 29733-3.64 29734 29735> <SOL_classification> (673) 29736(A) low 29737 29738> <smiles> (673) 29739CC(CCC(O)=O)C3CCC4C2C(O)CC1CC(O)CCC1(C)C2CCC34C 29740 29741$$$$ 29742triazolam 29743 RDKit 2D 29744 29745 23 26 0 0 0 0 0 0 0 0999 V2000 29746 -2.6437 -0.3882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29747 -1.3126 -1.1462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29748 0.0000 -0.3882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29749 0.8689 -1.3311 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 29750 0.6840 -2.8471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29751 -0.3653 -3.4291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29752 2.0706 -3.4942 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 29753 3.1059 -2.4034 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 29754 2.3849 -1.0353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29755 3.0874 0.3143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29756 2.4219 1.7563 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 29757 0.9429 2.0521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29758 0.5151 3.4906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29759 -0.9538 3.8040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29760 -1.7573 2.9127 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 29761 -1.4168 5.2308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29762 -0.4127 6.3451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29763 1.0544 6.0327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29764 1.5174 4.6060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29765 0.0000 1.1277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29766 -1.3126 1.8857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29767 -2.6437 1.1277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29768 -3.6812 1.7308 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 29769 1 2 2 0 29770 2 3 1 0 29771 3 4 1 0 29772 4 5 1 0 29773 5 6 1 0 29774 5 7 2 3 29775 7 8 1 0 29776 8 9 2 3 29777 9 4 1 0 29778 9 10 1 0 29779 10 11 1 0 29780 11 12 2 3 29781 12 13 1 0 29782 13 14 2 0 29783 14 15 1 0 29784 14 16 1 0 29785 16 17 2 0 29786 17 18 1 0 29787 18 19 2 0 29788 19 13 1 0 29789 12 20 1 0 29790 20 3 2 0 29791 20 21 1 0 29792 21 22 2 0 29793 22 1 1 0 29794 22 23 1 0 29795M END 29796> <ID> (674) 29797849 29798 29799> <NAME> (674) 29800triazolam 29801 29802> <SOL> (674) 29803-4.08 29804 29805> <SOL_classification> (674) 29806(A) low 29807 29808> <smiles> (674) 29809c1cc2N3C(C)=NN=C3CN=C(c4c(Cl)cccc4)c2cc1Cl 29810 29811$$$$ 29812indomethacin 29813 RDKit 2D 29814 29815 25 27 0 0 0 0 0 0 0 0999 V2000 29816 -3.6251 2.6919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29817 -3.6187 1.4919 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29818 -2.3155 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29819 -2.3155 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29820 -1.0028 -1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29821 0.2917 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29822 1.7138 -1.2033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 29823 2.1855 -2.6254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29824 1.3877 -3.5218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29825 3.6552 -2.9294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29826 4.1295 -4.3524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29827 5.5991 -4.6533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29828 6.5944 -3.5310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29829 7.7700 -3.7717 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 29830 6.1201 -2.1080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29831 4.6506 -1.8071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29832 2.5889 0.0182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29833 3.7889 0.0269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29834 1.7138 1.2033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29835 2.1812 2.6271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29836 3.6500 2.9355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29837 4.0244 4.0756 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29838 4.4505 2.0415 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29839 0.2917 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29840 -1.0028 1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29841 1 2 1 0 29842 2 3 1 0 29843 3 4 2 0 29844 4 5 1 0 29845 5 6 2 0 29846 6 7 1 0 29847 7 8 1 0 29848 8 9 2 0 29849 8 10 1 0 29850 10 11 2 0 29851 11 12 1 0 29852 12 13 2 0 29853 13 14 1 0 29854 13 15 1 0 29855 15 16 2 0 29856 16 10 1 0 29857 7 17 1 0 29858 17 18 1 0 29859 17 19 2 0 29860 19 20 1 0 29861 20 21 1 0 29862 21 22 2 0 29863 21 23 1 0 29864 19 24 1 0 29865 24 6 1 0 29866 24 25 2 0 29867 25 3 1 0 29868M END 29869> <ID> (675) 29870850 29871 29872> <NAME> (675) 29873indomethacin 29874 29875> <SOL> (675) 29876-4.62 29877 29878> <SOL_classification> (675) 29879(A) low 29880 29881> <smiles> (675) 29882COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(=O)O)c2c1 29883 29884$$$$ 298852-aminothiazole 29886 RDKit 2D 29887 29888 6 6 0 0 0 0 0 0 0 0999 V2000 29889 0.7500 -1.0323 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 29890 1.2135 0.3943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29891 2.3548 0.7651 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 29892 0.0000 1.2760 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 29893 -1.2135 0.3943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29894 -0.7500 -1.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29895 1 2 1 0 29896 2 3 1 0 29897 2 4 2 0 29898 4 5 1 0 29899 5 6 2 0 29900 6 1 1 0 29901M END 29902> <ID> (676) 29903851 29904 29905> <NAME> (676) 299062-aminothiazole 29907 29908> <SOL> (676) 29909-0.36 29910 29911> <SOL_classification> (676) 29912(C) high 29913 29914> <smiles> (676) 29915s1c(N)ncc1 29916 29917$$$$ 299181-naphthyl_isothiocyanate 29919 RDKit 2D 29920 29921 13 14 0 0 0 0 0 0 0 0999 V2000 29922 1.2995 -2.9981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 29923 1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29924 0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29925 0.0000 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29926 -1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29927 -2.6111 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29928 -2.6111 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29929 1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29930 2.5929 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29931 -1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29932 2.5929 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29933 2.6003 -3.7467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29934 3.6404 -4.3452 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 29935 1 2 1 0 29936 2 3 2 0 29937 3 4 1 0 29938 4 5 1 0 29939 5 6 2 0 29940 6 7 1 0 29941 4 8 2 0 29942 8 9 1 0 29943 3 10 1 0 29944 10 7 2 0 29945 2 11 1 0 29946 11 9 2 0 29947 1 12 2 3 29948 12 13 2 0 29949M END 29950> <ID> (677) 29951852 29952 29953> <NAME> (677) 299541-naphthyl_isothiocyanate 29955 29956> <SOL> (677) 29957-4.6 29958 29959> <SOL_classification> (677) 29960(A) low 29961 29962> <smiles> (677) 29963N(c(c(c(ccc1)cc2)c1)c2)=C=S 29964 29965$$$$ 299663-chloropropionitrile 29967 RDKit 2D 29968 29969 5 4 0 0 0 0 0 0 0 0999 V2000 29970 0.2606 0.1503 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 29971 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29972 2.6000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29973 3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29974 4.9394 1.3497 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 29975 1 2 3 0 29976 2 3 1 0 29977 3 4 1 0 29978 4 5 1 0 29979M END 29980> <ID> (678) 29981854 29982 29983> <NAME> (678) 299843-chloropropionitrile 29985 29986> <SOL> (678) 29987-0.29 29988 29989> <SOL_classification> (678) 29990(C) high 29991 29992> <smiles> (678) 29993N#CCCCl 29994 29995$$$$ 299963-pentenenitrile 29997 RDKit 2D 29998 29999 6 5 0 0 0 0 0 0 0 0999 V2000 30000 0.2606 0.1503 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 30001 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30002 2.6000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30003 3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30004 5.2000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30005 6.2394 0.9003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30006 1 2 3 0 30007 2 3 1 0 30008 3 4 1 0 30009 4 5 2 3 30010 5 6 1 0 30011M END 30012> <ID> (679) 30013855 30014 30015> <NAME> (679) 300163-pentenenitrile 30017 30018> <SOL> (679) 30019-0.96 30020 30021> <SOL_classification> (679) 30022(C) high 30023 30024> <smiles> (679) 30025N#CCC=CC 30026 30027$$$$ 300284-aminoacetanilide 30029 RDKit 2D 30030 30031 11 11 0 0 0 0 0 0 0 0999 V2000 30032 3.6331 -3.6060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30033 2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30034 2.5973 -1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 30035 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30036 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30037 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30038 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30039 -2.3383 1.3500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 30040 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30041 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30042 1.5548 -3.6021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30043 1 2 2 0 30044 2 3 1 0 30045 3 4 1 0 30046 4 5 2 0 30047 5 6 1 0 30048 6 7 2 0 30049 7 8 1 0 30050 7 9 1 0 30051 4 10 1 0 30052 10 9 2 0 30053 2 11 1 0 30054M END 30055> <ID> (680) 30056856 30057 30058> <NAME> (680) 300594-aminoacetanilide 30060 30061> <SOL> (680) 30062-0.98 30063 30064> <SOL_classification> (680) 30065(C) high 30066 30067> <smiles> (680) 30068O=C(Nc(ccc(N)c1)c1)C 30069 30070$$$$ 300714-bromoacetanilide 30072 RDKit 2D 30073 30074 11 11 0 0 0 0 0 0 0 0999 V2000 30075 3.6331 -3.6060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30076 2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30077 2.5973 -1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 30078 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30079 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30080 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30081 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30082 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30083 -2.3383 1.3500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 30084 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30085 1.5548 -3.6021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30086 1 2 2 0 30087 2 3 1 0 30088 3 4 1 0 30089 4 5 2 0 30090 5 6 1 0 30091 6 7 2 0 30092 7 8 1 0 30093 7 9 1 0 30094 4 10 1 0 30095 10 8 2 0 30096 2 11 1 0 30097M END 30098> <ID> (681) 30099857 30100 30101> <NAME> (681) 301024-bromoacetanilide 30103 30104> <SOL> (681) 30105-3.08 30106 30107> <SOL_classification> (681) 30108(A) low 30109 30110> <smiles> (681) 30111O=C(Nc(ccc(c1)Br)c1)C 30112 30113$$$$ 301144-fluoroacetanilide 30115 RDKit 2D 30116 30117 11 11 0 0 0 0 0 0 0 0999 V2000 30118 3.6331 -3.6060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30119 2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30120 2.5973 -1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 30121 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30122 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30123 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30124 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30125 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30126 -2.3383 1.3500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 30127 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30128 1.5548 -3.6021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30129 1 2 2 0 30130 2 3 1 0 30131 3 4 1 0 30132 4 5 2 0 30133 5 6 1 0 30134 6 7 2 0 30135 7 8 1 0 30136 7 9 1 0 30137 4 10 1 0 30138 10 8 2 0 30139 2 11 1 0 30140M END 30141> <ID> (682) 30142859 30143 30144> <NAME> (682) 301454-fluoroacetanilide 30146 30147> <SOL> (682) 30148-1.78 30149 30150> <SOL_classification> (682) 30151(B) medium 30152 30153> <smiles> (682) 30154O=C(Nc(ccc(c1)F)c1)C 30155 30156$$$$ 301574-formylacetanilide 30158 RDKit 2D 30159 30160 12 12 0 0 0 0 0 0 0 0999 V2000 30161 3.6331 -3.6060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30162 2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30163 2.5973 -1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 30164 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30165 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30166 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30167 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30168 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30169 -2.6003 1.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30170 -3.6387 0.8962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30171 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30172 1.5548 -3.6021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30173 1 2 2 0 30174 2 3 1 0 30175 3 4 1 0 30176 4 5 2 0 30177 5 6 1 0 30178 6 7 2 0 30179 7 8 1 0 30180 7 9 1 0 30181 9 10 2 0 30182 4 11 1 0 30183 11 8 2 0 30184 2 12 1 0 30185M END 30186> <ID> (683) 30187860 30188 30189> <NAME> (683) 301904-formylacetanilide 30191 30192> <SOL> (683) 30193-1.58 30194 30195> <SOL_classification> (683) 30196(B) medium 30197 30198> <smiles> (683) 30199O=C(Nc(ccc(c1)C=O)c1)C 30200 30201$$$$ 302024-iodoacetanilide 30203 RDKit 2D 30204 30205 11 11 0 0 0 0 0 0 0 0999 V2000 30206 3.6331 -3.6060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30207 2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30208 2.5973 -1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 30209 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30210 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30211 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30212 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30213 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30214 -2.3383 1.3500 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 30215 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30216 1.5548 -3.6021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30217 1 2 2 0 30218 2 3 1 0 30219 3 4 1 0 30220 4 5 2 0 30221 5 6 1 0 30222 6 7 2 0 30223 7 8 1 0 30224 7 9 1 0 30225 4 10 1 0 30226 10 8 2 0 30227 2 11 1 0 30228M END 30229> <ID> (684) 30230861 30231 30232> <NAME> (684) 302334-iodoacetanilide 30234 30235> <SOL> (684) 30236-3.25 30237 30238> <SOL_classification> (684) 30239(A) low 30240 30241> <smiles> (684) 30242O=C(Nc(ccc(c1)I)c1)C 30243 30244$$$$ 302454-methoxyacetanilide 30246 RDKit 2D 30247 30248 12 12 0 0 0 0 0 0 0 0999 V2000 30249 3.6331 -3.6060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30250 2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30251 2.5973 -1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 30252 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30253 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30254 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30255 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30256 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30257 -2.6003 1.4977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30258 -3.6387 0.8962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30259 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30260 1.5548 -3.6021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30261 1 2 2 0 30262 2 3 1 0 30263 3 4 1 0 30264 4 5 2 0 30265 5 6 1 0 30266 6 7 2 0 30267 7 8 1 0 30268 7 9 1 0 30269 9 10 1 0 30270 4 11 1 0 30271 11 8 2 0 30272 2 12 1 0 30273M END 30274> <ID> (685) 30275862 30276 30277> <NAME> (685) 302784-methoxyacetanilide 30279 30280> <SOL> (685) 30281-1.3 30282 30283> <SOL_classification> (685) 30284(B) medium 30285 30286> <smiles> (685) 30287O=C(Nc(ccc(c1)OC)c1)C 30288 30289$$$$ 30290cycluron 30291 RDKit 2D 30292 30293 14 14 0 0 0 0 0 0 0 0999 V2000 30294 6.3121 -2.3470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30295 5.7135 -1.3069 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 30296 6.3153 -0.2687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30297 4.2127 -1.3038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30298 3.6109 -2.3420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30299 3.4641 -0.0030 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 30300 1.9598 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30301 1.3858 1.3858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30302 0.0000 1.9598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30303 -1.3858 1.3858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30304 -1.9598 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30305 -1.3858 -1.3858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30306 0.0000 -1.9598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30307 1.3858 -1.3858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30308 1 2 1 0 30309 2 3 1 0 30310 2 4 1 0 30311 4 5 2 0 30312 4 6 1 0 30313 6 7 1 0 30314 7 8 1 0 30315 8 9 1 0 30316 9 10 1 0 30317 10 11 1 0 30318 11 12 1 0 30319 12 13 1 0 30320 13 14 1 0 30321 14 7 1 0 30322M END 30323> <ID> (686) 30324864 30325 30326> <NAME> (686) 30327cycluron 30328 30329> <SOL> (686) 30330-2.36 30331 30332> <SOL_classification> (686) 30333(B) medium 30334 30335> <smiles> (686) 30336CN(C)C(=O)NC1CCCCCCC1 30337 30338$$$$ 30339dibucaine 30340 RDKit 2D 30341 30342 25 26 0 0 0 0 0 0 0 0999 V2000 30343 -6.2404 5.8591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30344 -5.2025 5.2568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30345 -5.2049 3.7560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30346 -3.9067 3.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30347 -3.9091 1.5019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30348 -2.6111 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30349 -2.6111 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30350 -1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30351 -1.2907 -2.9981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30352 -0.2489 -3.5938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30353 -2.5870 -3.7544 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 30354 -2.5812 -5.2552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30355 -3.8775 -6.0115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30356 -3.8717 -7.5123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 30357 -5.1681 -8.2686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30358 -5.1634 -9.4686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30359 -2.5703 -8.2599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30360 -2.5670 -9.4599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30361 0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30362 1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30363 2.5929 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30364 2.5929 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30365 1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30366 0.0000 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30367 -1.2964 1.4973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 30368 1 2 1 0 30369 2 3 1 0 30370 3 4 1 0 30371 4 5 1 0 30372 5 6 1 0 30373 6 7 2 0 30374 7 8 1 0 30375 8 9 1 0 30376 9 10 2 0 30377 9 11 1 0 30378 11 12 1 0 30379 12 13 1 0 30380 13 14 1 0 30381 14 15 1 0 30382 15 16 1 0 30383 14 17 1 0 30384 17 18 1 0 30385 8 19 2 0 30386 19 20 1 0 30387 20 21 2 0 30388 21 22 1 0 30389 22 23 2 0 30390 23 24 1 0 30391 24 19 1 0 30392 24 25 2 0 30393 25 6 1 0 30394M END 30395> <ID> (687) 30396865 30397 30398> <NAME> (687) 30399dibucaine 30400 30401> <SOL> (687) 30402-3.7 30403 30404> <SOL_classification> (687) 30405(A) low 30406 30407> <smiles> (687) 30408CCCCOc2cc(C(=O)NCCN(CC)CC)c1ccccc1n2 30409 30410$$$$ 30411doxepin 30412 RDKit 2D 30413 30414 21 23 0 0 0 0 0 0 0 0999 V2000 30415 -1.7867 -7.0489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30416 -1.7739 -5.8489 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 30417 -2.8069 -5.2383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30418 -0.4668 -5.1115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30419 -0.4509 -3.6108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30420 0.8563 -2.8734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30421 0.8722 -1.3706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30422 2.2272 -0.7320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30423 3.3486 -1.7444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30424 4.7970 -1.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30425 5.1241 0.0934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30426 4.0183 1.1214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30427 2.5854 0.7009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30428 1.6509 1.9313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30429 0.1246 1.9313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30430 -0.7943 0.7632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30431 -2.2272 1.1993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30432 -3.3330 0.1557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30433 -3.0215 -1.2460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30434 -1.5730 -1.7444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30435 -0.4672 -0.7164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30436 1 2 1 0 30437 2 3 1 0 30438 2 4 1 0 30439 4 5 1 0 30440 5 6 1 0 30441 6 7 2 3 30442 7 8 1 0 30443 8 9 2 0 30444 9 10 1 0 30445 10 11 2 0 30446 11 12 1 0 30447 12 13 2 0 30448 13 8 1 0 30449 13 14 1 0 30450 14 15 1 0 30451 15 16 1 0 30452 16 17 2 0 30453 17 18 1 0 30454 18 19 2 0 30455 19 20 1 0 30456 20 21 2 0 30457 21 7 1 0 30458 21 16 1 0 30459M END 30460> <ID> (688) 30461866 30462 30463> <NAME> (688) 30464doxepin 30465 30466> <SOL> (688) 30467-3.4 30468 30469> <SOL_classification> (688) 30470(A) low 30471 30472> <smiles> (688) 30473CN(C)CCC=C2c1ccccc1COc3ccccc23 30474 30475$$$$ 30476fluotrimazole 30477 RDKit 2D 30478 30479 28 31 0 0 0 0 0 0 0 0999 V2000 30480 3.4461 -3.4699 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 30481 2.2642 -3.6775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30482 1.8534 -4.8050 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 30483 3.0351 -4.5971 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 30484 1.2994 -2.5278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30485 1.8125 -1.1182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30486 0.8483 0.0308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30487 -0.6289 -0.2297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30488 -1.1420 -1.6392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30489 -2.4417 -2.3896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30490 -3.7419 -1.6400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 30491 -4.7987 -2.6865 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 30492 -6.1235 -1.9831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30493 -5.8640 -0.5058 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 30494 -4.3787 -0.2961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30495 -2.4412 -3.8904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30496 -3.7400 -4.6408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30497 -3.7395 -6.1408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30498 -2.4403 -6.8904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30499 -1.1415 -6.1399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30500 -1.1419 -4.6399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30501 -2.4422 -0.8889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30502 -3.7415 -0.1393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30503 -3.7419 1.3607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30504 -2.4431 2.1111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30505 -1.1439 1.3615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30506 -1.1434 -0.1385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30507 -0.1778 -2.7883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30508 1 2 1 0 30509 2 3 1 0 30510 2 4 1 0 30511 2 5 1 0 30512 5 6 2 0 30513 6 7 1 0 30514 7 8 2 0 30515 8 9 1 0 30516 9 10 1 0 30517 10 11 1 0 30518 11 12 1 0 30519 12 13 2 0 30520 13 14 1 0 30521 11 15 1 0 30522 15 14 2 0 30523 10 16 1 0 30524 16 17 2 0 30525 17 18 1 0 30526 18 19 2 0 30527 19 20 1 0 30528 16 21 1 0 30529 21 20 2 0 30530 10 22 1 0 30531 22 23 2 0 30532 23 24 1 0 30533 24 25 2 0 30534 25 26 1 0 30535 22 27 1 0 30536 27 26 2 0 30537 5 28 1 0 30538 28 9 2 0 30539M END 30540> <ID> (689) 30541867 30542 30543> <NAME> (689) 30544fluotrimazole 30545 30546> <SOL> (689) 30547-8.4 30548 30549> <SOL_classification> (689) 30550(A) low 30551 30552> <smiles> (689) 30553FC(F)(F)c(cccc1C(n(ncn2)c2)(c(cccc3)c3)c(cccc4)c4)c1 30554 30555$$$$ 30556indoline 30557 RDKit 2D 30558 30559 9 10 0 0 0 0 0 0 0 0999 V2000 30560 1.7138 -1.2033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 30561 0.2917 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30562 0.2917 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30563 -1.0028 1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30564 -2.3155 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30565 -2.3155 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30566 1.7138 1.2033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30567 -1.0028 -1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30568 2.5889 0.0182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30569 1 2 1 0 30570 2 3 2 0 30571 3 4 1 0 30572 4 5 2 0 30573 5 6 1 0 30574 3 7 1 0 30575 2 8 1 0 30576 8 6 2 0 30577 1 9 1 0 30578 9 7 1 0 30579M END 30580> <ID> (690) 30581869 30582 30583> <NAME> (690) 30584indoline 30585 30586> <SOL> (690) 30587-1.04 30588 30589> <SOL_classification> (690) 30590(B) medium 30591 30592> <smiles> (690) 30593N(c(c(ccc1)C2)c1)C2 30594 30595$$$$ 30596isonoruron 30597 RDKit 2D 30598 30599 16 18 0 0 0 0 0 0 0 0999 V2000 30600 -2.5297 1.6074 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30601 -2.6013 0.4096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30602 -1.3484 -0.4167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 30603 0.0000 0.2560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30604 1.1681 -0.4480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30605 2.4642 0.2560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30606 3.9203 -0.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30607 4.7524 1.0241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30608 3.9203 2.2082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30609 2.4642 1.7762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30610 1.1681 2.5282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30611 0.0000 1.7762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30612 1.7922 0.9761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30613 -3.9438 -0.2614 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 30614 -4.9455 0.3992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30615 -4.0154 -1.4593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30616 1 2 2 0 30617 2 3 1 0 30618 3 4 1 0 30619 4 5 1 0 30620 5 6 1 0 30621 6 7 1 0 30622 7 8 1 0 30623 8 9 1 0 30624 9 10 1 0 30625 10 6 1 0 30626 10 11 1 0 30627 11 12 1 0 30628 12 4 1 0 30629 11 13 1 0 30630 13 5 1 0 30631 2 14 1 0 30632 14 15 1 0 30633 14 16 1 0 30634M END 30635> <ID> (691) 30636870 30637 30638> <NAME> (691) 30639isonoruron 30640 30641> <SOL> (691) 30642-3.01 30643 30644> <SOL_classification> (691) 30645(A) low 30646 30647> <smiles> (691) 30648O=C(NC1C2C3CCCC3C(C1)C2)N(C)C 30649 30650$$$$ 30651isoproturon 30652 RDKit 2D 30653 30654 15 15 0 0 0 0 0 0 0 0999 V2000 30655 2.5956 -2.7031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30656 2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30657 3.6375 -0.9049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30658 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30659 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30660 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30661 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30662 -2.6003 1.4977 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 30663 -3.8990 0.7455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30664 -3.8969 -0.4545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30665 -5.2003 1.4932 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 30666 -6.2387 0.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30667 -5.2024 2.6932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30668 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30669 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30670 1 2 1 0 30671 2 3 1 0 30672 2 4 1 0 30673 4 5 2 0 30674 5 6 1 0 30675 6 7 2 0 30676 7 8 1 0 30677 8 9 1 0 30678 9 10 2 0 30679 9 11 1 0 30680 11 12 1 0 30681 11 13 1 0 30682 7 14 1 0 30683 14 15 2 0 30684 15 4 1 0 30685M END 30686> <ID> (692) 30687871 30688 30689> <NAME> (692) 30690isoproturon 30691 30692> <SOL> (692) 30693-3.54 30694 30695> <SOL_classification> (692) 30696(A) low 30697 30698> <smiles> (692) 30699CC(C)c1ccc(NC(=O)N(C)C)cc1 30700 30701$$$$ 30702nalidixic_acid 30703 RDKit 2D 30704 30705 17 18 0 0 0 0 0 0 0 0999 V2000 30706 -3.6486 1.3517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30707 -2.6111 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30708 -2.6111 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30709 -1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30710 0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30711 1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30712 1.2964 -2.6973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30713 2.5929 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30714 3.8942 -1.4964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30715 4.9326 -0.8949 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30716 3.8963 -2.6964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30717 2.5929 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30718 1.2964 1.4973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 30719 1.2995 2.9981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30720 2.3396 3.5967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30721 0.0000 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30722 -1.2964 1.4973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 30723 1 2 1 0 30724 2 3 2 0 30725 3 4 1 0 30726 4 5 2 0 30727 5 6 1 0 30728 6 7 2 0 30729 6 8 1 0 30730 8 9 1 0 30731 9 10 2 0 30732 9 11 1 0 30733 8 12 2 3 30734 12 13 1 0 30735 13 14 1 0 30736 14 15 1 0 30737 13 16 1 0 30738 16 5 1 0 30739 16 17 2 0 30740 17 2 1 0 30741M END 30742> <ID> (693) 30743872 30744 30745> <NAME> (693) 30746nalidixic_acid 30747 30748> <SOL> (693) 30749-3.37 30750 30751> <SOL_classification> (693) 30752(A) low 30753 30754> <smiles> (693) 30755Cc1ccc2C(=O)C(C(=O)O)=CN(CC)c2n1 30756 30757$$$$ 30758pipedemic_acid 30759 RDKit 2D 30760 30761 22 24 0 0 0 0 0 0 0 0999 V2000 30762 -5.2071 0.7519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30763 -6.5067 1.5010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30764 -6.5078 3.0010 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 30765 -5.2092 3.7519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30766 -3.9097 3.0028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30767 -3.9086 1.5029 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 30768 -2.6111 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30769 -2.6111 -0.7486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 30770 -1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30771 0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30772 1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30773 1.2964 -2.6973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30774 2.5929 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30775 3.8942 -1.4964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30776 4.9326 -0.8949 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30777 3.8963 -2.6964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30778 2.5929 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30779 1.2964 1.4973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 30780 1.2995 2.9981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30781 2.3396 3.5967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30782 0.0000 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30783 -1.2964 1.4973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 30784 1 2 1 0 30785 2 3 1 0 30786 3 4 1 0 30787 4 5 1 0 30788 5 6 1 0 30789 6 1 1 0 30790 6 7 1 0 30791 7 8 2 0 30792 8 9 1 0 30793 9 10 2 0 30794 10 11 1 0 30795 11 12 2 0 30796 11 13 1 0 30797 13 14 1 0 30798 14 15 2 0 30799 14 16 1 0 30800 13 17 2 3 30801 17 18 1 0 30802 18 19 1 0 30803 19 20 1 0 30804 18 21 1 0 30805 21 10 1 0 30806 21 22 2 0 30807 22 7 1 0 30808M END 30809> <ID> (694) 30810874 30811 30812> <NAME> (694) 30813pipedemic_acid 30814 30815> <SOL> (694) 30816-2.98 30817 30818> <SOL_classification> (694) 30819(B) medium 30820 30821> <smiles> (694) 30822C1CNCCN1c2ncc3C(=O)C(C(=O)O)=CN(CC)c3n2 30823 30824$$$$ 30825norethisterone 30826 RDKit 2D 30827 30828 22 25 0 0 0 0 0 0 0 0999 V2000 30829 2.0413 2.9885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30830 2.0440 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30831 0.8030 2.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30832 -0.4562 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30833 -0.4380 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30834 0.8030 -0.3650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30835 0.8212 -1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30836 -0.4197 -2.5550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30837 -1.6790 -1.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30838 -2.9382 -2.5732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30839 -4.1792 -1.8432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30840 -5.2209 -2.4390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30841 -4.1792 -0.4015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30842 -2.9565 0.3102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30843 -1.6790 -0.3832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30844 2.0440 0.3467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30845 4.5625 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30846 4.5625 1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30847 3.3032 2.5367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30848 3.3371 1.3372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30849 4.5984 3.2544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30850 5.6339 3.8610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30851 1 2 1 0 30852 2 3 1 0 30853 3 4 1 0 30854 4 5 1 0 30855 5 6 1 0 30856 6 7 1 0 30857 7 8 1 0 30858 8 9 1 0 30859 9 10 2 3 30860 10 11 1 0 30861 11 12 2 0 30862 11 13 1 0 30863 13 14 1 0 30864 14 15 1 0 30865 15 5 1 0 30866 15 9 1 0 30867 6 16 1 0 30868 16 2 1 0 30869 16 17 1 0 30870 17 18 1 0 30871 18 19 1 0 30872 19 2 1 0 30873 19 20 1 0 30874 19 21 1 0 30875 21 22 3 0 30876M END 30877> <ID> (695) 30878875 30879 30880> <NAME> (695) 30881norethisterone 30882 30883> <SOL> (695) 30884-4.57 30885 30886> <SOL_classification> (695) 30887(A) low 30888 30889> <smiles> (695) 30890CC34CCC1C(CCC2=CC(=O)CCC12)C3CCC4(O)C#C 30891 30892$$$$ 30893norethisterone_acetate 30894 RDKit 2D 30895 30896 25 28 0 0 0 0 0 0 0 0999 V2000 30897 3.9240 5.3499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30898 2.7550 5.0786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30899 1.9359 5.9555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30900 2.3184 3.6427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30901 3.3032 2.5367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30902 4.5625 1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30903 4.5625 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30904 2.0440 0.3467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30905 0.8030 -0.3650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30906 0.8212 -1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30907 -0.4197 -2.5550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30908 -1.6790 -1.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30909 -2.9382 -2.5732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30910 -4.1792 -1.8432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30911 -5.2209 -2.4390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30912 -4.1792 -0.4015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30913 -2.9565 0.3102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30914 -1.6790 -0.3832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30915 -0.4380 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30916 -0.4562 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30917 0.8030 2.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30918 2.0440 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30919 2.0413 2.9885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30920 4.5995 3.2535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30921 5.6356 3.8590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30922 1 2 1 0 30923 2 3 2 0 30924 2 4 1 0 30925 4 5 1 0 30926 5 6 1 0 30927 6 7 1 0 30928 7 8 1 0 30929 8 9 1 0 30930 9 10 1 0 30931 10 11 1 0 30932 11 12 1 0 30933 12 13 2 3 30934 13 14 1 0 30935 14 15 2 0 30936 14 16 1 0 30937 16 17 1 0 30938 17 18 1 0 30939 18 12 1 0 30940 18 19 1 0 30941 19 9 1 0 30942 19 20 1 0 30943 20 21 1 0 30944 21 22 1 0 30945 22 5 1 0 30946 22 8 1 0 30947 22 23 1 0 30948 5 24 1 0 30949 24 25 3 0 30950M END 30951> <ID> (696) 30952876 30953 30954> <NAME> (696) 30955norethisterone_acetate 30956 30957> <SOL> (696) 30958-4.79 30959 30960> <SOL_classification> (696) 30961(A) low 30962 30963> <smiles> (696) 30964CC(=O)OC3(CCC4C2CCC1=CC(=O)CCC1C2CCC34C)C#C 30965 30966$$$$ 309676-methylprednisolone 30968 RDKit 2D 30969 30970 27 30 0 0 0 0 0 0 0 0999 V2000 30971 -5.2209 -2.4390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30972 -4.1792 -1.8432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30973 -2.9382 -2.5732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30974 -1.6790 -1.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30975 -0.4197 -2.5550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30976 -0.4094 -3.7549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30977 0.8212 -1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30978 0.8030 -0.3650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30979 2.0440 0.3467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30980 4.5625 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30981 4.5625 1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30982 3.3032 2.5367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30983 2.2469 3.1060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30984 4.5993 3.2532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30985 4.5927 4.4532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30986 5.9034 2.5103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30987 6.9395 3.1157 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30988 2.0440 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30989 1.0061 1.1862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30990 0.8030 2.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30991 -0.4562 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30992 -1.4997 2.3811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30993 -0.4380 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30994 -1.6790 -0.3832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30995 -1.6930 0.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30996 -2.9565 0.3102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30997 -4.1792 -0.4015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30998 1 2 2 0 30999 2 3 1 0 31000 3 4 2 3 31001 4 5 1 0 31002 5 6 1 0 31003 5 7 1 0 31004 7 8 1 0 31005 8 9 1 0 31006 9 10 1 0 31007 10 11 1 0 31008 11 12 1 0 31009 12 13 1 0 31010 12 14 1 0 31011 14 15 2 0 31012 14 16 1 0 31013 16 17 1 0 31014 12 18 1 0 31015 18 9 1 0 31016 18 19 1 0 31017 18 20 1 0 31018 20 21 1 0 31019 21 22 1 0 31020 21 23 1 0 31021 23 8 1 0 31022 23 24 1 0 31023 24 4 1 0 31024 24 25 1 0 31025 24 26 1 0 31026 26 27 2 3 31027 27 2 1 0 31028M END 31029> <ID> (697) 31030877 31031 31032> <NAME> (697) 310336-methylprednisolone 31034 31035> <SOL> (697) 31036-2.99 31037 31038> <SOL_classification> (697) 31039(B) medium 31040 31041> <smiles> (697) 31042O=C1C=C2C(C)CC3C4CCC(O)(C(=O)CO)C4(C)CC(O)C3C2(C)C=C1 31043 31044$$$$ 31045ioxynil 31046 RDKit 2D 31047 31048 11 11 0 0 0 0 0 0 0 0999 V2000 31049 2.3383 -1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31050 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31051 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31052 2.3383 1.3500 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 31053 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31054 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31055 -2.5988 1.5004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31056 -3.6380 2.1004 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 31057 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31058 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31059 0.0000 -2.7000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 31060 1 2 1 0 31061 2 3 2 0 31062 3 4 1 0 31063 3 5 1 0 31064 5 6 2 0 31065 6 7 1 0 31066 7 8 3 0 31067 6 9 1 0 31068 9 10 2 0 31069 10 2 1 0 31070 10 11 1 0 31071M END 31072> <ID> (698) 31073879 31074 31075> <NAME> (698) 31076ioxynil 31077 31078> <SOL> (698) 31079-3.61 31080 31081> <SOL_classification> (698) 31082(A) low 31083 31084> <smiles> (698) 31085Oc1c(I)cc(C#N)cc1I 31086 31087$$$$ 31088thiopental 31089 RDKit 2D 31090 31091 16 16 0 0 0 0 0 0 0 0999 V2000 31092 2.3383 -1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31093 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31094 1.2990 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 31095 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31096 0.0000 2.7000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 31097 -1.2990 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 31098 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31099 -2.3383 -1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31100 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31101 -1.3002 -2.2088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31102 -1.3010 -3.4088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31103 1.2999 -2.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31104 2.3083 -1.5579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31105 1.3745 -3.7074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31106 0.1141 -4.5222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31107 0.1737 -5.7207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31108 1 2 2 0 31109 2 3 1 0 31110 3 4 1 0 31111 4 5 2 0 31112 4 6 1 0 31113 6 7 1 0 31114 7 8 2 0 31115 7 9 1 0 31116 9 2 1 0 31117 9 10 1 0 31118 10 11 1 0 31119 9 12 1 0 31120 12 13 1 0 31121 12 14 1 0 31122 14 15 1 0 31123 15 16 1 0 31124M END 31125> <ID> (699) 31126880 31127 31128> <NAME> (699) 31129thiopental 31130 31131> <SOL> (699) 31132-3.36 31133 31134> <SOL_classification> (699) 31135(A) low 31136 31137> <smiles> (699) 31138O=C1NC(=S)NC(=O)C1(CC)C(C)CCC 31139 31140$$$$ 31141alloxanthin 31142 RDKit 2D 31143 31144 20 21 0 0 0 0 0 0 0 0999 V2000 31145 2.3383 -1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31146 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31147 1.2990 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 31148 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31149 0.0000 2.7000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31150 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31151 -1.2707 1.9497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31152 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31153 -2.3383 -1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31154 -2.5636 -0.0202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31155 -3.6298 0.5302 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31156 -1.2404 -0.6806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31157 -0.2311 -0.0315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31158 -1.1875 -2.1797 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 31159 -2.4593 -2.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31160 -2.4170 -4.1743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31161 -3.7840 -2.2713 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 31162 -3.8369 -0.7722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31163 -4.8894 -0.1958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31164 0.0000 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 31165 1 2 2 0 31166 2 3 1 0 31167 3 4 1 0 31168 4 5 2 0 31169 4 6 1 0 31170 6 7 1 0 31171 6 8 1 0 31172 8 9 2 0 31173 6 10 1 0 31174 10 11 1 0 31175 10 12 1 0 31176 12 13 2 0 31177 12 14 1 0 31178 14 15 1 0 31179 15 16 2 0 31180 15 17 1 0 31181 10 18 1 0 31182 18 17 1 0 31183 18 19 2 0 31184 2 20 1 0 31185 20 8 1 0 31186M END 31187> <ID> (700) 31188881 31189 31190> <NAME> (700) 31191alloxanthin 31192 31193> <SOL> (700) 31194-2.23 31195 31196> <SOL_classification> (700) 31197(B) medium 31198 31199> <smiles> (700) 31200O=C(NC(=O)C(O)(C1=O)C(O)(C(=O)NC(=O)N2)C2=O)N1 31201 31202$$$$ 31203riboflavin 31204 RDKit 2D 31205 31206 27 29 0 0 0 0 0 0 0 0999 V2000 31207 -4.9360 1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31208 -3.8968 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31209 -3.8968 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31210 -4.9360 -1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31211 -2.5978 -1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31212 -1.2989 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31213 0.0000 -1.5002 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 31214 1.2806 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31215 2.5978 -1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31216 2.6015 -2.7002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31217 3.8968 -0.7501 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 31218 3.8968 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31219 4.9360 1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31220 2.5978 1.5002 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 31221 1.2806 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31222 0.0000 1.5002 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 31223 0.0058 3.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31224 -1.2905 3.7573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31225 -2.3323 3.1617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31226 -1.2846 5.2581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31227 -0.2428 5.8537 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31228 -2.5809 6.0145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31229 -3.6227 5.4189 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31230 -2.5750 7.5153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31231 -3.6115 8.1200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31232 -1.2989 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31233 -2.5978 1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31234 1 2 1 0 31235 2 3 2 0 31236 3 4 1 0 31237 3 5 1 0 31238 5 6 2 0 31239 6 7 1 0 31240 7 8 2 3 31241 8 9 1 0 31242 9 10 2 0 31243 9 11 1 0 31244 11 12 1 0 31245 12 13 2 0 31246 12 14 1 0 31247 14 15 2 3 31248 15 8 1 0 31249 15 16 1 0 31250 16 17 1 0 31251 17 18 1 0 31252 18 19 1 0 31253 18 20 1 0 31254 20 21 1 0 31255 20 22 1 0 31256 22 23 1 0 31257 22 24 1 0 31258 24 25 1 0 31259 16 26 1 0 31260 26 6 1 0 31261 26 27 2 0 31262 27 2 1 0 31263M END 31264> <ID> (701) 31265882 31266 31267> <NAME> (701) 31268riboflavin 31269 31270> <SOL> (701) 31271-3.68 31272 31273> <SOL_classification> (701) 31274(A) low 31275 31276> <smiles> (701) 31277Cc1c(C)cc2N=C3C(=O)NC(=O)N=C3N(CC(O)C(O)C(O)CO)c2c1 31278 31279$$$$ 31280chloramben 31281 RDKit 2D 31282 31283 12 12 0 0 0 0 0 0 0 0999 V2000 31284 2.5956 -2.7031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31285 2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31286 3.6375 -0.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31287 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31288 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31289 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31290 0.0000 2.7000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 31291 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31292 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31293 -2.3383 -1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 31294 2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 31295 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31296 1 2 2 0 31297 2 3 1 0 31298 2 4 1 0 31299 4 5 2 0 31300 5 6 1 0 31301 6 7 1 0 31302 6 8 2 0 31303 8 9 1 0 31304 9 10 1 0 31305 5 11 1 0 31306 4 12 1 0 31307 12 9 2 0 31308M END 31309> <ID> (702) 31310884 31311 31312> <NAME> (702) 31313chloramben 31314 31315> <SOL> (702) 31316-2.47 31317 31318> <SOL_classification> (702) 31319(B) medium 31320 31321> <smiles> (702) 31322O=C(O)c(c(c(N)cc1Cl)Cl)c1 31323 31324$$$$ 31325barbane 31326 RDKit 2D 31327 31328 16 16 0 0 0 0 0 0 0 0999 V2000 31329 7.7841 -8.7171 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 31330 7.7858 -7.5171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31331 6.4876 -6.7640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31332 5.1894 -6.0109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31333 3.8912 -5.2578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31334 3.8933 -3.7570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31335 2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31336 1.5548 -3.6021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31337 2.5973 -1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 31338 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31339 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31340 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31341 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31342 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31343 -2.3383 -1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 31344 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31345 1 2 1 0 31346 2 3 1 0 31347 3 4 3 0 31348 4 5 1 0 31349 5 6 1 0 31350 6 7 1 0 31351 7 8 2 0 31352 7 9 1 0 31353 9 10 1 0 31354 10 11 2 0 31355 11 12 1 0 31356 12 13 2 0 31357 13 14 1 0 31358 14 15 1 0 31359 14 16 2 0 31360 16 10 1 0 31361M END 31362> <ID> (703) 31363885 31364 31365> <NAME> (703) 31366barbane 31367 31368> <SOL> (703) 31369-4.37 31370 31371> <SOL_classification> (703) 31372(A) low 31373 31374> <smiles> (703) 31375ClCC#CCOC(=O)Nc1cccc(Cl)c1 31376 31377$$$$ 31378tetracycline 31379 RDKit 2D 31380 31381 32 35 0 0 0 0 0 0 0 0999 V2000 31382 4.3122 -4.1184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31383 3.2722 -3.5199 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 31384 2.2340 -4.1217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31385 3.2691 -2.0191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31386 1.9711 -1.2660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31387 0.6891 -2.0191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31388 -0.6089 -1.2660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31389 -0.6089 0.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31390 0.6891 0.9935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31391 0.6923 2.1935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31392 1.9711 0.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31393 1.9743 1.4243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31394 3.2691 0.9935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31395 3.2691 2.1935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31396 4.5671 0.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31397 4.5671 -1.2660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31398 5.6070 -1.8648 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31399 5.8752 0.9603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31400 5.8883 2.1603 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 31401 6.9081 0.3494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31402 -1.9070 0.9935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31403 -1.9070 2.1935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31404 -3.2050 0.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31405 -4.5030 0.9935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31406 -4.5030 2.1935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31407 -5.8010 0.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31408 -5.8010 -1.2660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31409 -4.5030 -2.0191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31410 -3.2050 -1.2660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31411 -1.9070 -2.0191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31412 -0.8540 -2.5946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31413 -2.9599 -2.5948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31414 1 2 1 0 31415 2 3 1 0 31416 2 4 1 0 31417 4 5 1 0 31418 5 6 1 0 31419 6 7 1 0 31420 7 8 1 0 31421 8 9 2 3 31422 9 10 1 0 31423 9 11 1 0 31424 11 5 1 0 31425 11 12 1 0 31426 11 13 1 0 31427 13 14 2 0 31428 13 15 1 0 31429 15 16 2 3 31430 16 4 1 0 31431 16 17 1 0 31432 15 18 1 0 31433 18 19 1 0 31434 18 20 2 0 31435 8 21 1 0 31436 21 22 2 0 31437 21 23 1 0 31438 23 24 2 0 31439 24 25 1 0 31440 24 26 1 0 31441 26 27 2 0 31442 27 28 1 0 31443 28 29 2 0 31444 29 23 1 0 31445 29 30 1 0 31446 30 7 1 0 31447 30 31 1 0 31448 30 32 1 0 31449M END 31450> <ID> (704) 31451886 31452 31453> <NAME> (704) 31454tetracycline 31455 31456> <SOL> (704) 31457-3.12 31458 31459> <SOL_classification> (704) 31460(A) low 31461 31462> <smiles> (704) 31463CN(C)C2C1CC4C(=C(O)C1(O)C(=O)C(=C2O)C(N)=O)C(=O)c3c(O)cccc3C4(C)O 31464 31465$$$$ 31466oxytetracycline 31467 RDKit 2D 31468 31469 33 36 0 0 0 0 0 0 0 0999 V2000 31470 5.8814 2.1657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31471 5.8722 0.9657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31472 6.9070 0.3581 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 31473 4.5671 0.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31474 4.5671 -1.2660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31475 5.6070 -1.8648 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31476 3.2691 -2.0191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31477 3.2722 -3.5199 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 31478 4.3122 -4.1184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31479 2.2340 -4.1217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31480 1.9711 -1.2660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31481 1.9711 0.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31482 1.9743 1.4243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31483 0.6891 0.9935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31484 0.6923 2.1935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31485 -0.6089 0.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31486 -0.6089 -1.2660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31487 -1.9070 -2.0191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31488 -2.9600 -2.5946 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31489 -3.2050 -1.2660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31490 -3.2050 0.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31491 -4.5030 0.9935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31492 -4.5030 2.1935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31493 -5.8010 0.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31494 -5.8010 -1.2660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31495 -4.5030 -2.0191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31496 -0.8540 -2.5948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31497 -1.9070 0.9935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31498 -1.9070 2.1935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31499 0.6891 -2.0191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31500 0.6923 -3.2191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31501 3.2691 0.9935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31502 3.2691 2.1935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31503 1 2 2 0 31504 2 3 1 0 31505 2 4 1 0 31506 4 5 2 3 31507 5 6 1 0 31508 5 7 1 0 31509 7 8 1 0 31510 8 9 1 0 31511 8 10 1 0 31512 7 11 1 0 31513 11 12 1 0 31514 12 13 1 0 31515 12 14 1 0 31516 14 15 1 0 31517 14 16 2 3 31518 16 17 1 0 31519 17 18 1 0 31520 18 19 1 0 31521 18 20 1 0 31522 20 21 2 0 31523 21 22 1 0 31524 22 23 1 0 31525 22 24 2 0 31526 24 25 1 0 31527 20 26 1 0 31528 26 25 2 0 31529 18 27 1 0 31530 16 28 1 0 31531 28 21 1 0 31532 28 29 2 0 31533 11 30 1 0 31534 30 17 1 0 31535 30 31 1 0 31536 4 32 1 0 31537 32 12 1 0 31538 32 33 2 0 31539M END 31540> <ID> (705) 31541887 31542 31543> <NAME> (705) 31544oxytetracycline 31545 31546> <SOL> (705) 31547-3.14 31548 31549> <SOL_classification> (705) 31550(A) low 31551 31552> <smiles> (705) 31553O=C(N)C(=C(O)C(N(C)C)C(C1(O)C(O)=C(C2C(O)(c(c3c(O)cc4)c4)C)C3=O)C2O)C1=O 31554 31555$$$$ 31556L-tryptophan 31557 RDKit 2D 31558 31559 12 12 0 0 0 0 0 0 0 0999 V2000 31560 3.8916 -4.9570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31561 3.8933 -3.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31562 4.9336 -3.1588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31563 2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31564 1.5548 -3.6021 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 31565 2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31566 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31567 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31568 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31569 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31570 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31571 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31572 1 2 2 0 31573 2 3 1 0 31574 2 4 1 0 31575 4 5 1 0 31576 4 6 1 0 31577 6 7 1 0 31578 7 8 2 0 31579 8 9 1 0 31580 9 10 2 0 31581 10 11 1 0 31582 7 12 1 0 31583 12 11 2 0 31584M END 31585> <ID> (706) 31586889 31587 31588> <NAME> (706) 31589L-tryptophan 31590 31591> <SOL> (706) 31592-1.23 31593 31594> <SOL_classification> (706) 31595(B) medium 31596 31597> <smiles> (706) 31598O=C(O)C(N)Cc(cccc1)c1 31599 31600$$$$ 31601mebendazole 31602 RDKit 2D 31603 31604 22 24 0 0 0 0 0 0 0 0999 V2000 31605 -2.3155 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31606 -2.3155 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31607 -3.6187 -1.4919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31608 -4.6549 -0.8867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31609 -3.6267 -2.9927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31610 -4.9282 -3.7385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31611 -4.9331 -5.2385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31612 -3.6365 -5.9928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31613 -2.3350 -5.2470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31614 -2.3301 -3.7470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31615 -1.0028 -1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31616 0.2917 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31617 1.7138 -1.2033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 31618 2.5889 0.0182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31619 4.0872 0.0320 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 31620 4.8506 -1.2602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31621 4.2606 -2.3052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31622 6.3513 -1.2462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31623 6.9616 -2.2794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31624 1.7138 1.2033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 31625 0.2917 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31626 -1.0028 1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31627 1 2 2 0 31628 2 3 1 0 31629 3 4 2 0 31630 3 5 1 0 31631 5 6 2 0 31632 6 7 1 0 31633 7 8 2 0 31634 8 9 1 0 31635 9 10 2 0 31636 10 5 1 0 31637 2 11 1 0 31638 11 12 2 0 31639 12 13 1 0 31640 13 14 2 0 31641 14 15 1 0 31642 15 16 1 0 31643 16 17 2 0 31644 16 18 1 0 31645 18 19 1 0 31646 14 20 1 0 31647 20 21 1 0 31648 21 12 1 0 31649 21 22 2 0 31650 22 1 1 0 31651M END 31652> <ID> (707) 31653890 31654 31655> <NAME> (707) 31656mebendazole 31657 31658> <SOL> (707) 31659-3.88 31660 31661> <SOL_classification> (707) 31662(A) low 31663 31664> <smiles> (707) 31665c1c(C(=O)c3ccccc3)cc2nc(NC(=O)OC)n(H)c2c1 31666 31667$$$$ 31668diphenamid 31669 RDKit 2D 31670 31671 18 19 0 0 0 0 0 0 0 0999 V2000 31672 3.8920 -4.9577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31673 3.8934 -3.7577 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 31674 4.9335 -3.1592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31675 2.5949 -3.0050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31676 1.5548 -3.6035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31677 2.5966 -1.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31678 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31679 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31680 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31681 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31682 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31683 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31684 3.8990 -0.7582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31685 3.9042 0.7419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31686 5.2058 1.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31687 6.5023 0.7331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31688 6.4972 -0.7669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31689 5.1956 -1.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31690 1 2 1 0 31691 2 3 1 0 31692 2 4 1 0 31693 4 5 2 0 31694 4 6 1 0 31695 6 7 1 0 31696 7 8 2 0 31697 8 9 1 0 31698 9 10 2 0 31699 10 11 1 0 31700 11 12 2 0 31701 12 7 1 0 31702 6 13 1 0 31703 13 14 2 0 31704 14 15 1 0 31705 15 16 2 0 31706 16 17 1 0 31707 17 18 2 0 31708 18 13 1 0 31709M END 31710> <ID> (708) 31711891 31712 31713> <NAME> (708) 31714diphenamid 31715 31716> <SOL> (708) 31717-2.98 31718 31719> <SOL_classification> (708) 31720(B) medium 31721 31722> <smiles> (708) 31723CN(C)C(=O)C(c1ccccc1)c2ccccc2 31724 31725$$$$ 31726triallate 31727 RDKit 2D 31728 31729 16 15 0 0 0 0 0 0 0 0999 V2000 31730 0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31731 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31732 1.3000 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31733 2.6000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 31734 2.6031 -1.5008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31735 3.6432 -2.0994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31736 1.5649 -2.1026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31737 3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31738 3.9000 1.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31739 5.2000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 31740 6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31741 7.7999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31742 7.7999 -1.2000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 31743 9.0999 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31744 10.1394 0.1503 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 31745 9.0999 1.9500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 31746 1 2 1 0 31747 2 3 1 0 31748 2 4 1 0 31749 4 5 1 0 31750 5 6 1 0 31751 5 7 1 0 31752 4 8 1 0 31753 8 9 2 0 31754 8 10 1 0 31755 10 11 1 0 31756 11 12 1 0 31757 12 13 1 0 31758 12 14 2 3 31759 14 15 1 0 31760 14 16 1 0 31761M END 31762> <ID> (709) 31763892 31764 31765> <NAME> (709) 31766triallate 31767 31768> <SOL> (709) 31769-4.88 31770 31771> <SOL_classification> (709) 31772(A) low 31773 31774> <smiles> (709) 31775CC(C)N(C(C)C)C(=O)SCC(Cl)=C(Cl)Cl 31776 31777$$$$ 31778methionine 31779 RDKit 2D 31780 31781 9 8 0 0 0 0 0 0 0 0999 V2000 31782 0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31783 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31784 1.3000 1.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31785 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31786 2.6000 -1.2000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 31787 3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31788 5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31789 6.5000 0.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 31790 7.5394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31791 1 2 2 0 31792 2 3 1 0 31793 2 4 1 0 31794 4 5 1 0 31795 4 6 1 0 31796 6 7 1 0 31797 7 8 1 0 31798 8 9 1 0 31799M END 31800> <ID> (710) 31801894 31802 31803> <NAME> (710) 31804methionine 31805 31806> <SOL> (710) 31807-0.42 31808 31809> <SOL_classification> (710) 31810(C) high 31811 31812> <smiles> (710) 31813O=C(O)C(N)CCSC 31814 31815$$$$ 31816pedulate 31817 RDKit 2D 31818 31819 13 12 0 0 0 0 0 0 0 0999 V2000 31820 0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31821 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31822 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31823 3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31824 5.2000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 31825 5.1969 -1.5008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31826 4.1568 -2.0994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31827 6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31828 6.5000 1.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31829 7.7999 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 31830 9.0999 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31831 10.3999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31832 11.4393 0.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31833 1 2 1 0 31834 2 3 1 0 31835 3 4 1 0 31836 4 5 1 0 31837 5 6 1 0 31838 6 7 1 0 31839 5 8 1 0 31840 8 9 2 0 31841 8 10 1 0 31842 10 11 1 0 31843 11 12 1 0 31844 12 13 1 0 31845M END 31846> <ID> (711) 31847895 31848 31849> <NAME> (711) 31850pedulate 31851 31852> <SOL> (711) 31853-3.35 31854 31855> <SOL_classification> (711) 31856(A) low 31857 31858> <smiles> (711) 31859CCCCN(CC)C(=O)SCCC 31860 31861$$$$ 31862methyl_nicotinate 31863 RDKit 2D 31864 31865 10 10 0 0 0 0 0 0 0 0999 V2000 31866 3.6375 -0.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31867 2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31868 2.5951 -3.0039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31869 3.6331 -3.6060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31870 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31871 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31872 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31873 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31874 -1.2990 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 31875 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31876 1 2 2 0 31877 2 3 1 0 31878 3 4 1 0 31879 2 5 1 0 31880 5 6 2 0 31881 6 7 1 0 31882 7 8 2 0 31883 8 9 1 0 31884 5 10 1 0 31885 10 9 2 0 31886M END 31887> <ID> (712) 31888896 31889 31890> <NAME> (712) 31891methyl_nicotinate 31892 31893> <SOL> (712) 31894-0.46 31895 31896> <SOL_classification> (712) 31897(C) high 31898 31899> <smiles> (712) 31900O=C(OC)c(cccn1)c1 31901 31902$$$$ 31903propyl-p-aminobenzoate 31904 RDKit 2D 31905 31906 13 13 0 0 0 0 0 0 0 0999 V2000 31907 4.9292 -5.8600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31908 3.8912 -5.2578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31909 3.8933 -3.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31910 2.5951 -3.0039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31911 2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31912 3.6375 -0.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31913 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31914 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31915 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31916 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31917 -2.3383 1.3500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 31918 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31919 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31920 1 2 1 0 31921 2 3 1 0 31922 3 4 1 0 31923 4 5 1 0 31924 5 6 2 0 31925 5 7 1 0 31926 7 8 2 0 31927 8 9 1 0 31928 9 10 2 0 31929 10 11 1 0 31930 10 12 1 0 31931 12 13 2 0 31932 13 7 1 0 31933M END 31934> <ID> (713) 31935897 31936 31937> <NAME> (713) 31938propyl-p-aminobenzoate 31939 31940> <SOL> (713) 31941-2.33 31942 31943> <SOL_classification> (713) 31944(B) medium 31945 31946> <smiles> (713) 31947CCCOC(=O)c1ccc(N)cc1 31948 31949$$$$ 31950gamma-butyrolactone 31951 RDKit 2D 31952 31953 6 6 0 0 0 0 0 0 0 0999 V2000 31954 1.4553 -2.0031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31955 0.7500 -1.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31956 1.2135 0.3943 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31957 0.0000 1.2760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31958 -1.2135 0.3943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31959 -0.7500 -1.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31960 1 2 2 0 31961 2 3 1 0 31962 3 4 1 0 31963 4 5 1 0 31964 2 6 1 0 31965 6 5 1 0 31966M END 31967> <ID> (714) 31968899 31969 31970> <NAME> (714) 31971gamma-butyrolactone 31972 31973> <SOL> (714) 319741.07 31975 31976> <SOL_classification> (714) 31977(C) high 31978 31979> <smiles> (714) 31980O=C(OCC1)C1 31981 31982$$$$ 31983methyl_gallate 31984 RDKit 2D 31985 31986 13 13 0 0 0 0 0 0 0 0999 V2000 31987 3.6375 -0.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31988 2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31989 2.5951 -3.0039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31990 3.6331 -3.6060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31991 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31992 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31993 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31994 0.0000 2.7000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31995 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31996 -2.3383 1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31997 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31998 -2.3383 -1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31999 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32000 1 2 2 0 32001 2 3 1 0 32002 3 4 1 0 32003 2 5 1 0 32004 5 6 2 0 32005 6 7 1 0 32006 7 8 1 0 32007 7 9 2 0 32008 9 10 1 0 32009 9 11 1 0 32010 11 12 1 0 32011 5 13 1 0 32012 13 11 2 0 32013M END 32014> <ID> (715) 32015900 32016 32017> <NAME> (715) 32018methyl_gallate 32019 32020> <SOL> (715) 32021-1.24 32022 32023> <SOL_classification> (715) 32024(B) medium 32025 32026> <smiles> (715) 32027O=C(OC)c(cc(O)c(O)c1O)c1 32028 32029$$$$ 32030methyl-4-hydroxybenzoate 32031 RDKit 2D 32032 32033 11 11 0 0 0 0 0 0 0 0999 V2000 32034 3.6375 -0.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32035 2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32036 2.5951 -3.0039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32037 3.6331 -3.6060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32038 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32039 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32040 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32041 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32042 -2.3383 1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32043 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32044 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32045 1 2 2 0 32046 2 3 1 0 32047 3 4 1 0 32048 2 5 1 0 32049 5 6 2 0 32050 6 7 1 0 32051 7 8 2 0 32052 8 9 1 0 32053 8 10 1 0 32054 5 11 1 0 32055 11 10 2 0 32056M END 32057> <ID> (716) 32058901 32059 32060> <NAME> (716) 32061methyl-4-hydroxybenzoate 32062 32063> <SOL> (716) 32064-1.78 32065 32066> <SOL_classification> (716) 32067(B) medium 32068 32069> <smiles> (716) 32070O=C(OC)c(ccc(O)c1)c1 32071 32072$$$$ 32073ethyl_cinnamate 32074 RDKit 2D 32075 32076 13 13 0 0 0 0 0 0 0 0999 V2000 32077 4.9336 -3.1588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32078 3.8933 -3.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32079 3.8912 -5.2578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32080 5.1894 -6.0109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32081 5.1877 -7.2109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32082 2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32083 2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32084 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32085 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32086 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32087 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32088 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32089 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32090 1 2 2 0 32091 2 3 1 0 32092 3 4 1 0 32093 4 5 1 0 32094 2 6 1 0 32095 6 7 2 3 32096 7 8 1 0 32097 8 9 2 0 32098 9 10 1 0 32099 10 11 2 0 32100 11 12 1 0 32101 8 13 1 0 32102 13 12 2 0 32103M END 32104> <ID> (717) 32105902 32106 32107> <NAME> (717) 32108ethyl_cinnamate 32109 32110> <SOL> (717) 32111-3 32112 32113> <SOL_classification> (717) 32114(A) low 32115 32116> <smiles> (717) 32117O=C(OCC)C=Cc(cccc1)c1 32118 32119$$$$ 32120diethyl_succinate 32121 RDKit 2D 32122 32123 12 11 0 0 0 0 0 0 0 0999 V2000 32124 3.9000 1.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32125 3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32126 2.6000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32127 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32128 0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32129 5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32130 6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32131 7.7999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32132 7.7999 -1.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32133 9.0999 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32134 10.3999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32135 11.4393 0.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32136 1 2 2 0 32137 2 3 1 0 32138 3 4 1 0 32139 4 5 1 0 32140 2 6 1 0 32141 6 7 1 0 32142 7 8 1 0 32143 8 9 2 0 32144 8 10 1 0 32145 10 11 1 0 32146 11 12 1 0 32147M END 32148> <ID> (718) 32149904 32150 32151> <NAME> (718) 32152diethyl_succinate 32153 32154> <SOL> (718) 32155-0.96 32156 32157> <SOL_classification> (718) 32158(C) high 32159 32160> <smiles> (718) 32161O=C(OCC)CCC(=O)OCC 32162 32163$$$$ 32164diallyl_phthalate 32165 RDKit 2D 32166 32167 18 18 0 0 0 0 0 0 0 0999 V2000 32168 3.6375 -0.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32169 2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32170 2.5951 -3.0039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32171 3.8933 -3.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32172 3.8912 -5.2578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32173 4.9292 -5.8600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32174 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32175 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32176 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32177 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32178 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32179 2.5972 1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32180 3.6375 0.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32181 2.5951 3.0039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32182 3.8933 3.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32183 3.8912 5.2578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32184 4.9291 5.8600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32185 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32186 1 2 2 0 32187 2 3 1 0 32188 3 4 1 0 32189 4 5 1 0 32190 5 6 2 0 32191 2 7 1 0 32192 7 8 2 0 32193 8 9 1 0 32194 9 10 2 0 32195 10 11 1 0 32196 8 12 1 0 32197 12 13 2 0 32198 12 14 1 0 32199 14 15 1 0 32200 15 16 1 0 32201 16 17 2 0 32202 7 18 1 0 32203 18 11 2 0 32204M END 32205> <ID> (719) 32206905 32207 32208> <NAME> (719) 32209diallyl_phthalate 32210 32211> <SOL> (719) 32212-3.13 32213 32214> <SOL_classification> (719) 32215(A) low 32216 32217> <smiles> (719) 32218O=C(OCC=C)c(c(ccc1)C(=O)OCC=C)c1 32219 32220$$$$ 32221butyl_benzoate 32222 RDKit 2D 32223 32224 13 13 0 0 0 0 0 0 0 0999 V2000 32225 3.6375 -0.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32226 2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32227 2.5951 -3.0039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32228 3.8933 -3.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32229 3.8912 -5.2578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32230 5.1894 -6.0109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32231 5.1877 -7.2109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32232 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32233 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32234 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32235 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32236 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32237 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32238 1 2 2 0 32239 2 3 1 0 32240 3 4 1 0 32241 4 5 1 0 32242 5 6 1 0 32243 6 7 1 0 32244 2 8 1 0 32245 8 9 2 0 32246 9 10 1 0 32247 10 11 2 0 32248 11 12 1 0 32249 8 13 1 0 32250 13 12 2 0 32251M END 32252> <ID> (720) 32253906 32254 32255> <NAME> (720) 32256butyl_benzoate 32257 32258> <SOL> (720) 32259-3.48 32260 32261> <SOL_classification> (720) 32262(A) low 32263 32264> <smiles> (720) 32265O=C(OCCCC)c(cccc1)c1 32266 32267$$$$ 32268methyl-4-aminobenzoate 32269 RDKit 2D 32270 32271 11 11 0 0 0 0 0 0 0 0999 V2000 32272 3.6375 -0.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32273 2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32274 2.5951 -3.0039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32275 3.6331 -3.6060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32276 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32277 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32278 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32279 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32280 -2.3383 1.3500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32281 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32282 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32283 1 2 2 0 32284 2 3 1 0 32285 3 4 1 0 32286 2 5 1 0 32287 5 6 2 0 32288 6 7 1 0 32289 7 8 2 0 32290 8 9 1 0 32291 8 10 1 0 32292 5 11 1 0 32293 11 10 2 0 32294M END 32295> <ID> (721) 32296907 32297 32298> <NAME> (721) 32299methyl-4-aminobenzoate 32300 32301> <SOL> (721) 32302-1.59 32303 32304> <SOL_classification> (721) 32305(B) medium 32306 32307> <smiles> (721) 32308O=C(OC)c(ccc(N)c1)c1 32309 32310$$$$ 32311hexyl-4-aminobenzoate 32312 RDKit 2D 32313 32314 16 16 0 0 0 0 0 0 0 0999 V2000 32315 6.4838 -9.4648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32316 6.4855 -8.2648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32317 5.1873 -7.5117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32318 5.1894 -6.0109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32319 3.8912 -5.2578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32320 3.8933 -3.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32321 2.5951 -3.0039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32322 2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32323 3.6375 -0.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32324 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32325 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32326 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32327 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32328 -2.3383 1.3500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32329 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32330 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32331 1 2 1 0 32332 2 3 1 0 32333 3 4 1 0 32334 4 5 1 0 32335 5 6 1 0 32336 6 7 1 0 32337 7 8 1 0 32338 8 9 2 0 32339 8 10 1 0 32340 10 11 2 0 32341 11 12 1 0 32342 12 13 2 0 32343 13 14 1 0 32344 13 15 1 0 32345 15 16 2 0 32346 16 10 1 0 32347M END 32348> <ID> (722) 32349909 32350 32351> <NAME> (722) 32352hexyl-4-aminobenzoate 32353 32354> <SOL> (722) 32355-3.95 32356 32357> <SOL_classification> (722) 32358(A) low 32359 32360> <smiles> (722) 32361CCCCCCOC(=O)c1ccc(N)cc1 32362 32363$$$$ 32364heptyl-4-aminobenzoate 32365 RDKit 2D 32366 32367 17 17 0 0 0 0 0 0 0 0999 V2000 32368 7.5213 -10.3678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32369 6.4833 -9.7656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32370 6.4855 -8.2648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32371 5.1873 -7.5117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32372 5.1894 -6.0109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32373 3.8912 -5.2578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32374 3.8933 -3.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32375 2.5951 -3.0039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32376 2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32377 3.6375 -0.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32378 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32379 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32380 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32381 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32382 -2.3383 1.3500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32383 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32384 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32385 1 2 1 0 32386 2 3 1 0 32387 3 4 1 0 32388 4 5 1 0 32389 5 6 1 0 32390 6 7 1 0 32391 7 8 1 0 32392 8 9 1 0 32393 9 10 2 0 32394 9 11 1 0 32395 11 12 2 0 32396 12 13 1 0 32397 13 14 2 0 32398 14 15 1 0 32399 14 16 1 0 32400 16 17 2 0 32401 17 11 1 0 32402M END 32403> <ID> (723) 32404910 32405 32406> <NAME> (723) 32407heptyl-4-aminobenzoate 32408 32409> <SOL> (723) 32410-4.6 32411 32412> <SOL_classification> (723) 32413(A) low 32414 32415> <smiles> (723) 32416CCCCCCCOC(=O)c1ccc(N)cc1 32417 32418$$$$ 32419octyl-4-aminobenzoate 32420 RDKit 2D 32421 32422 18 18 0 0 0 0 0 0 0 0999 V2000 32423 7.7798 -11.7187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32424 7.7815 -10.5187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32425 6.4833 -9.7656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32426 6.4855 -8.2648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32427 5.1873 -7.5117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32428 5.1894 -6.0109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32429 3.8912 -5.2578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32430 3.8933 -3.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32431 2.5951 -3.0039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32432 2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32433 3.6375 -0.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32434 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32435 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32436 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32437 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32438 -2.3383 1.3500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32439 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32440 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32441 1 2 1 0 32442 2 3 1 0 32443 3 4 1 0 32444 4 5 1 0 32445 5 6 1 0 32446 6 7 1 0 32447 7 8 1 0 32448 8 9 1 0 32449 9 10 1 0 32450 10 11 2 0 32451 10 12 1 0 32452 12 13 2 0 32453 13 14 1 0 32454 14 15 2 0 32455 15 16 1 0 32456 15 17 1 0 32457 17 18 2 0 32458 18 12 1 0 32459M END 32460> <ID> (724) 32461911 32462 32463> <NAME> (724) 32464octyl-4-aminobenzoate 32465 32466> <SOL> (724) 32467-5.4 32468 32469> <SOL_classification> (724) 32470(A) low 32471 32472> <smiles> (724) 32473CCCCCCCCOC(=O)c1ccc(N)cc1 32474 32475$$$$ 32476salicylanilide 32477 RDKit 2D 32478 32479 16 17 0 0 0 0 0 0 0 0999 V2000 32480 1.5548 -3.6021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32481 2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32482 2.5973 -1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32483 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32484 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32485 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32486 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32487 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32488 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32489 3.8933 -3.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32490 3.8934 -5.2570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32491 2.8542 -5.8570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32492 5.1924 -6.0070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32493 6.4915 -5.2571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32494 6.4915 -3.7571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32495 5.1925 -3.0070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32496 1 2 2 0 32497 2 3 1 0 32498 3 4 1 0 32499 4 5 2 0 32500 5 6 1 0 32501 6 7 2 0 32502 7 8 1 0 32503 4 9 1 0 32504 9 8 2 0 32505 2 10 1 0 32506 10 11 2 0 32507 11 12 1 0 32508 11 13 1 0 32509 13 14 2 0 32510 14 15 1 0 32511 10 16 1 0 32512 16 15 2 0 32513M END 32514> <ID> (725) 32515912 32516 32517> <NAME> (725) 32518salicylanilide 32519 32520> <SOL> (725) 32521-3.59 32522 32523> <SOL_classification> (725) 32524(A) low 32525 32526> <smiles> (725) 32527O=C(Nc(cccc1)c1)c(c(O)ccc2)c2 32528 32529$$$$ 32530phenylhydroxylamine 32531 RDKit 2D 32532 32533 8 8 0 0 0 0 0 0 0 0999 V2000 32534 2.5956 -2.7031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32535 2.5973 -1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32536 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32537 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32538 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32539 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32540 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32541 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32542 1 2 1 0 32543 2 3 1 0 32544 3 4 2 0 32545 4 5 1 0 32546 5 6 2 0 32547 6 7 1 0 32548 3 8 1 0 32549 8 7 2 0 32550M END 32551> <ID> (726) 32552914 32553 32554> <NAME> (726) 32555phenylhydroxylamine 32556 32557> <SOL> (726) 32558-0.74 32559 32560> <SOL_classification> (726) 32561(C) high 32562 32563> <smiles> (726) 32564ONc(cccc1)c1 32565 32566$$$$ 32567thioanisole 32568 RDKit 2D 32569 32570 8 8 0 0 0 0 0 0 0 0999 V2000 32571 2.5973 -1.5031 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 32572 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32573 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32574 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32575 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32576 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32577 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32578 2.5956 -2.7031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32579 1 2 1 0 32580 2 3 2 0 32581 3 4 1 0 32582 4 5 2 0 32583 5 6 1 0 32584 2 7 1 0 32585 7 6 2 0 32586 1 8 1 0 32587M END 32588> <ID> (727) 32589915 32590 32591> <NAME> (727) 32592thioanisole 32593 32594> <SOL> (727) 32595-2.39 32596 32597> <SOL_classification> (727) 32598(B) medium 32599 32600> <smiles> (727) 32601S(c(cccc1)c1)C 32602 32603$$$$ 32604formanilide 32605 RDKit 2D 32606 32607 9 9 0 0 0 0 0 0 0 0999 V2000 32608 3.6331 -3.6060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32609 2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32610 2.5973 -1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32611 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32612 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32613 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32614 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32615 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32616 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32617 1 2 2 0 32618 2 3 1 0 32619 3 4 1 0 32620 4 5 2 0 32621 5 6 1 0 32622 6 7 2 0 32623 7 8 1 0 32624 4 9 1 0 32625 9 8 2 0 32626M END 32627> <ID> (728) 32628916 32629 32630> <NAME> (728) 32631formanilide 32632 32633> <SOL> (728) 32634-0.68 32635 32636> <SOL_classification> (728) 32637(C) high 32638 32639> <smiles> (728) 32640O=CNc(cccc1)c1 32641 32642$$$$ 32643N-acetylsulfanilamide 32644 RDKit 2D 32645 32646 14 14 0 0 0 0 0 0 0 0999 V2000 32647 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32648 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32649 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32650 -0.0031 3.0008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32651 -1.3039 3.7494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32652 -1.3064 4.9494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32653 -2.3421 3.1476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32654 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32655 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32656 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32657 0.0000 -3.0008 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 32658 -1.0388 -3.6015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32659 1.0394 -3.6005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32660 0.0006 -4.2008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32661 1 2 2 0 32662 2 3 1 0 32663 3 4 1 0 32664 4 5 1 0 32665 5 6 2 0 32666 5 7 1 0 32667 3 8 2 0 32668 8 9 1 0 32669 9 10 2 0 32670 10 1 1 0 32671 10 11 1 0 32672 11 12 2 0 32673 11 13 2 0 32674 11 14 1 0 32675M END 32676> <ID> (729) 32677917 32678 32679> <NAME> (729) 32680N-acetylsulfanilamide 32681 32682> <SOL> (729) 32683-1.61 32684 32685> <SOL_classification> (729) 32686(B) medium 32687 32688> <smiles> (729) 32689c1cc(NC(=O)C)ccc1S(=O)(=O)N 32690 32691$$$$ 326923-methylacetanilide 32693 RDKit 2D 32694 32695 11 11 0 0 0 0 0 0 0 0999 V2000 32696 3.6331 -3.6060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32697 2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32698 2.5973 -1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32699 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32700 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32701 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32702 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32703 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32704 -2.3383 -1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32705 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32706 1.5548 -3.6021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32707 1 2 2 0 32708 2 3 1 0 32709 3 4 1 0 32710 4 5 2 0 32711 5 6 1 0 32712 6 7 2 0 32713 7 8 1 0 32714 8 9 1 0 32715 4 10 1 0 32716 10 8 2 0 32717 2 11 1 0 32718M END 32719> <ID> (730) 32720919 32721 32722> <NAME> (730) 327233-methylacetanilide 32724 32725> <SOL> (730) 32726-2.09 32727 32728> <SOL_classification> (730) 32729(B) medium 32730 32731> <smiles> (730) 32732O=C(Nc(cccc1C)c1)C 32733 32734$$$$ 327352-nitroacetanilide 32736 RDKit 2D 32737 32738 13 13 0 0 0 0 0 0 0 0999 V2000 32739 3.6331 -3.6060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32740 2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32741 2.5973 -1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32742 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32743 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32744 2.5972 1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32745 2.5955 2.7031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32746 3.6375 0.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32747 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32748 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32749 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32750 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32751 1.5548 -3.6021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32752 1 2 2 0 32753 2 3 1 0 32754 3 4 1 0 32755 4 5 2 0 32756 5 6 1 0 32757 6 7 1 0 32758 6 8 2 0 32759 5 9 1 0 32760 9 10 2 0 32761 10 11 1 0 32762 4 12 1 0 32763 12 11 2 0 32764 2 13 1 0 32765M CHG 2 6 1 7 -1 32766M END 32767> <ID> (731) 32768920 32769 32770> <NAME> (731) 327712-nitroacetanilide 32772 32773> <SOL> (731) 32774-1.91 32775 32776> <SOL_classification> (731) 32777(B) medium 32778 32779> <smiles> (731) 32780O=C(Nc(c(N(=O)=O)ccc1)c1)C 32781 32782$$$$ 32783N-methylacetanilide 32784 RDKit 2D 32785 32786 11 11 0 0 0 0 0 0 0 0999 V2000 32787 3.6331 -3.6060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32788 2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32789 2.5973 -1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32790 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32791 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32792 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32793 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32794 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32795 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32796 3.6375 -0.9049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32797 1.5548 -3.6021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32798 1 2 2 0 32799 2 3 1 0 32800 3 4 1 0 32801 4 5 2 0 32802 5 6 1 0 32803 6 7 2 0 32804 7 8 1 0 32805 4 9 1 0 32806 9 8 2 0 32807 3 10 1 0 32808 2 11 1 0 32809M END 32810> <ID> (732) 32811921 32812 32813> <NAME> (732) 32814N-methylacetanilide 32815 32816> <SOL> (732) 32817-0.95 32818 32819> <SOL_classification> (732) 32820(C) high 32821 32822> <smiles> (732) 32823O=C(N(c(cccc1)c1)C)C 32824 32825$$$$ 328262-hydroxyacetanilide 32827 RDKit 2D 32828 32829 11 11 0 0 0 0 0 0 0 0999 V2000 32830 3.6331 -3.6060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32831 2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32832 2.5973 -1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32833 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32834 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32835 2.3383 1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32836 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32837 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32838 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32839 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32840 1.5548 -3.6021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32841 1 2 2 0 32842 2 3 1 0 32843 3 4 1 0 32844 4 5 2 0 32845 5 6 1 0 32846 5 7 1 0 32847 7 8 2 0 32848 8 9 1 0 32849 4 10 1 0 32850 10 9 2 0 32851 2 11 1 0 32852M END 32853> <ID> (733) 32854922 32855 32856> <NAME> (733) 328572-hydroxyacetanilide 32858 32859> <SOL> (733) 32860-2.24 32861 32862> <SOL_classification> (733) 32863(B) medium 32864 32865> <smiles> (733) 32866O=C(Nc(c(O)ccc1)c1)C 32867 32868$$$$ 32869naepaine 32870 RDKit 2D 32871 32872 18 18 0 0 0 0 0 0 0 0999 V2000 32873 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32874 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32875 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32876 0.0000 2.7000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32877 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32878 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32879 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32880 0.0031 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32881 -1.0351 -3.6026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32882 1.3039 -3.7494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32883 1.3070 -5.2502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32884 2.6078 -5.9988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32885 2.6109 -7.4996 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32886 3.9117 -8.2481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32887 3.9148 -9.7490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32888 5.2157 -10.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32889 5.2188 -11.9983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32890 6.2588 -12.5969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32891 1 2 2 0 32892 2 3 1 0 32893 3 4 1 0 32894 3 5 2 0 32895 5 6 1 0 32896 6 7 2 0 32897 7 1 1 0 32898 7 8 1 0 32899 8 9 2 0 32900 8 10 1 0 32901 10 11 1 0 32902 11 12 1 0 32903 12 13 1 0 32904 13 14 1 0 32905 14 15 1 0 32906 15 16 1 0 32907 16 17 1 0 32908 17 18 1 0 32909M END 32910> <ID> (734) 32911924 32912 32913> <NAME> (734) 32914naepaine 32915 32916> <SOL> (734) 32917-3.27 32918 32919> <SOL_classification> (734) 32920(A) low 32921 32922> <smiles> (734) 32923c1cc(N)ccc1C(=O)OCCNCCCCC 32924 32925$$$$ 32926nimetazepam 32927 RDKit 2D 32928 32929 22 24 0 0 0 0 0 0 0 0999 V2000 32930 -2.8315 0.7623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32931 -2.8315 -0.7623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32932 -4.1292 -1.5155 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32933 -4.1273 -2.7155 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32934 -5.1695 -0.9175 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32935 -1.4884 -1.5247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32936 0.0000 -0.7623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32937 0.7442 -1.6517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32938 0.2177 -3.0571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32939 1.1747 -4.2127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32940 0.6526 -5.6189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32941 -0.8262 -5.8700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32942 -1.7830 -4.7148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32943 -1.2610 -3.3085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32944 2.2325 -1.4158 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32945 2.9404 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32946 2.2507 1.3976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32947 2.9804 2.3502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32948 0.7805 1.6880 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32949 0.3830 2.8203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32950 0.0000 0.7623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32951 -1.4884 1.5247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32952 1 2 2 0 32953 2 3 1 0 32954 3 4 1 0 32955 3 5 2 0 32956 2 6 1 0 32957 6 7 2 0 32958 7 8 1 0 32959 8 9 1 0 32960 9 10 2 0 32961 10 11 1 0 32962 11 12 2 0 32963 12 13 1 0 32964 13 14 2 0 32965 14 9 1 0 32966 8 15 2 3 32967 15 16 1 0 32968 16 17 1 0 32969 17 18 2 0 32970 17 19 1 0 32971 19 20 1 0 32972 19 21 1 0 32973 21 7 1 0 32974 21 22 2 0 32975 22 1 1 0 32976M CHG 2 3 1 4 -1 32977M END 32978> <ID> (735) 32979925 32980 32981> <NAME> (735) 32982nimetazepam 32983 32984> <SOL> (735) 32985-3.8 32986 32987> <SOL_classification> (735) 32988(A) low 32989 32990> <smiles> (735) 32991c1c(N(=O)(=O))cc2C(c3ccccc3)=NCC(=O)N(C)c2c1 32992 32993$$$$ 32994stadacaine 32995 RDKit 2D 32996 32997 21 21 0 0 0 0 0 0 0 0999 V2000 32998 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32999 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33000 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33001 -0.0031 3.0008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33002 -1.3039 3.7494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33003 -1.3070 5.2502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33004 -2.6078 5.9988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33005 -2.6103 7.1988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33006 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33007 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33008 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33009 0.0031 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33010 -1.0351 -3.6026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33011 1.3039 -3.7494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33012 1.3070 -5.2502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33013 2.6078 -5.9988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33014 2.6109 -7.4996 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 33015 3.9117 -8.2481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33016 3.9142 -9.4481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33017 1.3140 -8.2549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33018 1.3178 -9.4549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33019 1 2 2 0 33020 2 3 1 0 33021 3 4 1 0 33022 4 5 1 0 33023 5 6 1 0 33024 6 7 1 0 33025 7 8 1 0 33026 3 9 2 0 33027 9 10 1 0 33028 10 11 2 0 33029 11 1 1 0 33030 11 12 1 0 33031 12 13 2 0 33032 12 14 1 0 33033 14 15 1 0 33034 15 16 1 0 33035 16 17 1 0 33036 17 18 1 0 33037 18 19 1 0 33038 17 20 1 0 33039 20 21 1 0 33040M END 33041> <ID> (736) 33042926 33043 33044> <NAME> (736) 33045stadacaine 33046 33047> <SOL> (736) 33048-3.84 33049 33050> <SOL_classification> (736) 33051(A) low 33052 33053> <smiles> (736) 33054c1cc(OCCCC)ccc1C(=O)OCCN(CC)CC 33055 33056$$$$ 33057tripelenamine 33058 RDKit 2D 33059 33060 19 20 0 0 0 0 0 0 0 0999 V2000 33061 1.2990 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 33062 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33063 2.5966 1.5042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 33064 3.8990 0.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33065 5.1966 1.5124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33066 6.4994 0.7688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33067 7.7947 1.5251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33068 7.7874 3.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33069 6.4848 3.7687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33070 5.1894 3.0124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33071 2.5949 3.0050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33072 3.8933 3.7578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33073 3.8916 5.2586 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 33074 4.9298 5.8604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33075 2.8515 5.8571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33076 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33077 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33078 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33079 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33080 1 2 2 0 33081 2 3 1 0 33082 3 4 1 0 33083 4 5 1 0 33084 5 6 2 0 33085 6 7 1 0 33086 7 8 2 0 33087 8 9 1 0 33088 5 10 1 0 33089 10 9 2 0 33090 3 11 1 0 33091 11 12 1 0 33092 12 13 1 0 33093 13 14 1 0 33094 13 15 1 0 33095 2 16 1 0 33096 16 17 2 0 33097 17 18 1 0 33098 1 19 1 0 33099 19 18 2 0 33100M END 33101> <ID> (737) 33102927 33103 33104> <NAME> (737) 33105tripelenamine 33106 33107> <SOL> (737) 33108-2.64 33109 33110> <SOL_classification> (737) 33111(B) medium 33112 33113> <smiles> (737) 33114n(c(N(Cc(cccc1)c1)CCN(C)C)ccc2)c2 33115 33116$$$$ 33117medrogestone 33118 RDKit 2D 33119 33120 25 28 0 0 0 0 0 0 0 0999 V2000 33121 -4.1792 -0.4015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33122 -4.1792 -1.8432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33123 -5.2209 -2.4390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33124 -2.9382 -2.5732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33125 -1.6790 -1.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33126 -0.4197 -2.5550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33127 -0.4094 -3.7549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33128 0.8212 -1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33129 0.8030 -0.3650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33130 2.0440 0.3467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33131 4.5625 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33132 4.5625 1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33133 3.3032 2.5367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33134 4.5993 3.2532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33135 5.6420 2.6592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33136 4.5927 4.4532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33137 2.2469 3.1060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33138 2.0440 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33139 1.0061 1.1862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33140 0.8030 2.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33141 -0.4562 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33142 -0.4380 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33143 -1.6790 -0.3832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33144 -1.6930 0.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33145 -2.9565 0.3102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33146 1 2 1 0 33147 2 3 2 0 33148 2 4 1 0 33149 4 5 2 3 33150 5 6 1 0 33151 6 7 1 0 33152 6 8 2 3 33153 8 9 1 0 33154 9 10 1 0 33155 10 11 1 0 33156 11 12 1 0 33157 12 13 1 0 33158 13 14 1 0 33159 14 15 2 0 33160 14 16 1 0 33161 13 17 1 0 33162 13 18 1 0 33163 18 10 1 0 33164 18 19 1 0 33165 18 20 1 0 33166 20 21 1 0 33167 21 22 1 0 33168 22 9 1 0 33169 22 23 1 0 33170 23 5 1 0 33171 23 24 1 0 33172 23 25 1 0 33173 25 1 1 0 33174M END 33175> <ID> (738) 33176929 33177 33178> <NAME> (738) 33179medrogestone 33180 33181> <SOL> (738) 33182-5.27 33183 33184> <SOL_classification> (738) 33185(A) low 33186 33187> <smiles> (738) 33188C1C(=O)C=C2C(C)=CC3C4CCC(C(=O)C)(C)C4(C)CCC3C2(C)C1 33189 33190$$$$ 33191megestrol_acetate 33192 RDKit 2D 33193 33194 28 31 0 0 0 0 0 0 0 0999 V2000 33195 -4.1792 -0.4015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33196 -4.1792 -1.8432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33197 -5.2209 -2.4390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33198 -2.9382 -2.5732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33199 -1.6790 -1.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33200 -0.4197 -2.5550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33201 -0.4094 -3.7549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33202 0.8212 -1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33203 0.8030 -0.3650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33204 2.0440 0.3467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33205 4.5625 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33206 4.5625 1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33207 3.3032 2.5367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33208 4.5995 3.2535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33209 4.5940 4.4535 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33210 5.6417 2.6587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33211 2.3184 3.6427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33212 2.7550 5.0786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33213 1.9359 5.9555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33214 3.9240 5.3499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33215 2.0440 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33216 2.0413 2.9885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33217 0.8030 2.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33218 -0.4562 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33219 -0.4380 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33220 -1.6790 -0.3832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33221 -1.6930 0.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33222 -2.9565 0.3102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33223 1 2 1 0 33224 2 3 2 0 33225 2 4 1 0 33226 4 5 2 3 33227 5 6 1 0 33228 6 7 1 0 33229 6 8 2 3 33230 8 9 1 0 33231 9 10 1 0 33232 10 11 1 0 33233 11 12 1 0 33234 12 13 1 0 33235 13 14 1 0 33236 14 15 2 0 33237 14 16 1 0 33238 13 17 1 0 33239 17 18 1 0 33240 18 19 2 0 33241 18 20 1 0 33242 13 21 1 0 33243 21 10 1 0 33244 21 22 1 0 33245 21 23 1 0 33246 23 24 1 0 33247 24 25 1 0 33248 25 9 1 0 33249 25 26 1 0 33250 26 5 1 0 33251 26 27 1 0 33252 26 28 1 0 33253 28 1 1 0 33254M END 33255> <ID> (739) 33256930 33257 33258> <NAME> (739) 33259megestrol_acetate 33260 33261> <SOL> (739) 33262-5.35 33263 33264> <SOL_classification> (739) 33265(A) low 33266 33267> <smiles> (739) 33268C1C(=O)C=C2C(C)=CC3C4CCC(C(=O)C)(OC(=O)C)C4(C)CCC3C2(C)C1 33269 33270$$$$ 33271ethylcyclohexane 33272 RDKit 2D 33273 33274 8 8 0 0 0 0 0 0 0 0999 V2000 33275 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33276 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33277 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33278 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33279 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33280 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33281 0.0031 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33282 1.0432 -3.5993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33283 1 2 1 0 33284 2 3 1 0 33285 3 4 1 0 33286 4 5 1 0 33287 5 6 1 0 33288 6 1 1 0 33289 6 7 1 0 33290 7 8 1 0 33291M END 33292> <ID> (740) 33293931 33294 33295> <NAME> (740) 33296ethylcyclohexane 33297 33298> <SOL> (740) 33299-4.25 33300 33301> <SOL_classification> (740) 33302(A) low 33303 33304> <smiles> (740) 33305C1CCCCC1CC 33306 33307$$$$ 333084,5-dichloroquiaiacol 33309 RDKit 2D 33310 33311 11 11 0 0 0 0 0 0 0 0999 V2000 33312 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33313 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33314 2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 33315 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33316 0.0000 2.7000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 33317 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33318 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33319 -2.3383 -1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33320 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33321 0.0031 -3.0008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33322 1.0432 -3.5993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33323 1 2 2 0 33324 2 3 1 0 33325 2 4 1 0 33326 4 5 1 0 33327 4 6 2 0 33328 6 7 1 0 33329 7 8 1 0 33330 7 9 2 0 33331 9 1 1 0 33332 9 10 1 0 33333 10 11 1 0 33334M END 33335> <ID> (741) 33336932 33337 33338> <NAME> (741) 333394,5-dichloroquiaiacol 33340 33341> <SOL> (741) 33342-2.53 33343 33344> <SOL_classification> (741) 33345(B) medium 33346 33347> <smiles> (741) 33348c1c(Cl)c(Cl)cc(O)c1OC 33349 33350$$$$ 33351L-carvone 33352 RDKit 2D 33353 33354 11 11 0 0 0 0 0 0 0 0999 V2000 33355 2.3383 -1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33356 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33357 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33358 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33359 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33360 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33361 -2.5972 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33362 -2.5955 -2.7031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33363 -3.6375 -0.9049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33364 2.3383 1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33365 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33366 1 2 2 0 33367 2 3 1 0 33368 3 4 2 3 33369 4 5 1 0 33370 5 6 1 0 33371 6 7 1 0 33372 7 8 2 0 33373 7 9 1 0 33374 3 10 1 0 33375 2 11 1 0 33376 11 6 1 0 33377M END 33378> <ID> (742) 33379934 33380 33381> <NAME> (742) 33382L-carvone 33383 33384> <SOL> (742) 33385-2.06 33386 33387> <SOL_classification> (742) 33388(B) medium 33389 33390> <smiles> (742) 33391O=C(C(=CCC1C(=C)C)C)C1 33392 33393$$$$ 33394Nitroguanidine 33395 RDKit 2D 33396 33397 7 6 0 0 0 0 0 0 0 0999 V2000 33398 0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33399 1.3000 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 33400 1.3000 1.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33401 2.6000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 33402 3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33403 4.9394 0.1503 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 33404 3.9000 1.9500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 33405 1 2 1 0 33406 2 3 2 0 33407 2 4 1 0 33408 4 5 1 0 33409 5 6 2 0 33410 5 7 1 0 33411M CHG 2 1 -1 2 1 33412M END 33413> <ID> (743) 33414935 33415 33416> <NAME> (743) 33417Nitroguanidine 33418 33419> <SOL> (743) 33420-1.37 33421 33422> <SOL_classification> (743) 33423(B) medium 33424 33425> <smiles> (743) 33426O=N(=O)NC(=N)N 33427 33428$$$$ 33429Chloroacetamide 33430 RDKit 2D 33431 33432 5 4 0 0 0 0 0 0 0 0999 V2000 33433 0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33434 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33435 1.3000 1.9500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 33436 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33437 3.6394 0.5997 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 33438 1 2 2 0 33439 2 3 1 0 33440 2 4 1 0 33441 4 5 1 0 33442M END 33443> <ID> (744) 33444936 33445 33446> <NAME> (744) 33447Chloroacetamide 33448 33449> <SOL> (744) 33450-0.02 33451 33452> <SOL_classification> (744) 33453(C) high 33454 33455> <smiles> (744) 33456O=C(N)CCl 33457 33458$$$$ 33459Parabanic_Acid 33460 RDKit 2D 33461 33462 8 8 0 0 0 0 0 0 0 0999 V2000 33463 1.4553 -2.0031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33464 0.7500 -1.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33465 1.2135 0.3943 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 33466 0.0000 1.2760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33467 0.0000 2.4760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33468 -1.2135 0.3943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33469 -2.3548 0.7651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33470 -0.7500 -1.0323 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 33471 1 2 2 0 33472 2 3 1 0 33473 3 4 1 0 33474 4 5 2 0 33475 4 6 1 0 33476 6 7 2 0 33477 2 8 1 0 33478 8 6 1 0 33479M END 33480> <ID> (745) 33481937 33482 33483> <NAME> (745) 33484Parabanic_Acid 33485 33486> <SOL> (745) 33487-0.4 33488 33489> <SOL_classification> (745) 33490(C) high 33491 33492> <smiles> (745) 33493O=C(NC(=O)C1=O)N1 33494 33495$$$$ 33496beta-Iodopropionic_Acid 33497 RDKit 2D 33498 33499 6 5 0 0 0 0 0 0 0 0999 V2000 33500 0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33501 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33502 1.3000 1.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33503 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33504 3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33505 4.9394 0.1503 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 33506 1 2 2 0 33507 2 3 1 0 33508 2 4 1 0 33509 4 5 1 0 33510 5 6 1 0 33511M END 33512> <ID> (746) 33513939 33514 33515> <NAME> (746) 33516beta-Iodopropionic_Acid 33517 33518> <SOL> (746) 33519-0.43 33520 33521> <SOL_classification> (746) 33522(C) high 33523 33524> <smiles> (746) 33525O=C(O)CCI 33526 33527$$$$ 33528Nitroglycerin 33529 RDKit 2D 33530 33531 15 14 0 0 0 0 0 0 0 0999 V2000 33532 0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33533 1.3000 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 33534 1.3000 1.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33535 2.6000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33536 3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33537 5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33538 5.2030 -1.5008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33539 6.5039 -2.2494 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 33540 6.5063 -3.4494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33541 7.5421 -1.6476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33542 6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33543 7.7999 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33544 9.0999 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 33545 10.1394 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33546 9.0999 1.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33547 1 2 1 0 33548 2 3 2 0 33549 2 4 1 0 33550 4 5 1 0 33551 5 6 1 0 33552 6 7 1 0 33553 7 8 1 0 33554 8 9 1 0 33555 8 10 2 0 33556 6 11 1 0 33557 11 12 1 0 33558 12 13 1 0 33559 13 14 1 0 33560 13 15 2 0 33561M CHG 6 1 -1 2 1 8 1 9 -1 13 1 14 -1 33562M END 33563> <ID> (747) 33564940 33565 33566> <NAME> (747) 33567Nitroglycerin 33568 33569> <SOL> (747) 33570-2.22 33571 33572> <SOL_classification> (747) 33573(B) medium 33574 33575> <smiles> (747) 33576O=N(=O)OCC(ON(=O)=O)CON(=O)=O 33577 33578$$$$ 335791-Acetylurea 33580 RDKit 2D 33581 33582 7 6 0 0 0 0 0 0 0 0999 V2000 33583 0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33584 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33585 2.6000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 33586 3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33587 4.9394 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33588 3.9000 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33589 1.3000 1.9500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 33590 1 2 2 0 33591 2 3 1 0 33592 3 4 1 0 33593 4 5 2 0 33594 4 6 1 0 33595 2 7 1 0 33596M END 33597> <ID> (748) 33598941 33599 33600> <NAME> (748) 336011-Acetylurea 33602 33603> <SOL> (748) 33604-0.9 33605 33606> <SOL_classification> (748) 33607(C) high 33608 33609> <smiles> (748) 33610O=C(NC(=O)C)N 33611 33612$$$$ 33613Glycerol 33614 RDKit 2D 33615 33616 6 5 0 0 0 0 0 0 0 0999 V2000 33617 0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33618 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33619 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33620 2.6000 -1.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33621 3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33622 4.9394 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33623 1 2 1 0 33624 2 3 1 0 33625 3 4 1 0 33626 3 5 1 0 33627 5 6 1 0 33628M END 33629> <ID> (749) 33630942 33631 33632> <NAME> (749) 33633Glycerol 33634 33635> <SOL> (749) 336361.12 33637 33638> <SOL_classification> (749) 33639(C) high 33640 33641> <smiles> (749) 33642OCC(O)CO 33643 33644$$$$ 33645Alloxan 33646 RDKit 2D 33647 33648 10 10 0 0 0 0 0 0 0 0999 V2000 33649 2.3383 -1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33650 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33651 1.2990 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 33652 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33653 0.0000 2.7000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33654 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33655 -2.3383 1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33656 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33657 -2.3383 -1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33658 0.0000 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 33659 1 2 2 0 33660 2 3 1 0 33661 3 4 1 0 33662 4 5 2 0 33663 4 6 1 0 33664 6 7 2 0 33665 6 8 1 0 33666 8 9 2 0 33667 2 10 1 0 33668 10 8 1 0 33669M END 33670> <ID> (750) 33671944 33672 33673> <NAME> (750) 33674Alloxan 33675 33676> <SOL> (750) 33677-1.25 33678 33679> <SOL_classification> (750) 33680(B) medium 33681 33682> <smiles> (750) 33683O=C(NC(=O)C(=O)C1=O)N1 33684 33685$$$$ 336865-Nitrobarbituric_Acid 33687 RDKit 2D 33688 33689 12 12 0 0 0 0 0 0 0 0999 V2000 33690 2.3383 -1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33691 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33692 1.2990 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 33693 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33694 0.0000 2.7000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33695 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33696 -2.6003 1.4977 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 33697 -3.6387 0.8962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33698 -2.6024 2.6977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33699 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33700 -2.3383 -1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33701 0.0000 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 33702 1 2 2 0 33703 2 3 1 0 33704 3 4 1 0 33705 4 5 2 0 33706 4 6 1 0 33707 6 7 1 0 33708 7 8 1 0 33709 7 9 2 0 33710 6 10 1 0 33711 10 11 2 0 33712 2 12 1 0 33713 12 10 1 0 33714M CHG 2 7 1 8 -1 33715M END 33716> <ID> (751) 33717945 33718 33719> <NAME> (751) 337205-Nitrobarbituric_Acid 33721 33722> <SOL> (751) 33723-2.28 33724 33725> <SOL_classification> (751) 33726(B) medium 33727 33728> <smiles> (751) 33729O=C(NC(=O)C(N(=O)=O)C1=O)N1 33730 33731$$$$ 337324(3H)-Pyrimidone 33733 RDKit 2D 33734 33735 7 7 0 0 0 0 0 0 0 0999 V2000 33736 2.3383 -1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33737 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33738 1.2990 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 33739 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33740 -1.2990 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 33741 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33742 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33743 1 2 2 0 33744 2 3 1 0 33745 3 4 2 3 33746 4 5 1 0 33747 5 6 2 3 33748 6 7 1 0 33749 7 2 1 0 33750M END 33751> <ID> (752) 33752946 33753 33754> <NAME> (752) 337554(3H)-Pyrimidone 33756 33757> <SOL> (752) 337580.59 33759 33760> <SOL_classification> (752) 33761(C) high 33762 33763> <smiles> (752) 33764O=C1N=CN=CC1 33765 33766$$$$ 33767Succinimide 33768 RDKit 2D 33769 33770 7 7 0 0 0 0 0 0 0 0999 V2000 33771 1.4553 -2.0031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33772 0.7500 -1.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33773 1.2135 0.3943 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 33774 0.0000 1.2760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33775 0.0000 2.4760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33776 -1.2135 0.3943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33777 -0.7500 -1.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33778 1 2 2 0 33779 2 3 1 0 33780 3 4 1 0 33781 4 5 2 0 33782 4 6 1 0 33783 2 7 1 0 33784 7 6 1 0 33785M END 33786> <ID> (753) 33787947 33788 33789> <NAME> (753) 33790Succinimide 33791 33792> <SOL> (753) 337930.3 33794 33795> <SOL_classification> (753) 33796(C) high 33797 33798> <smiles> (753) 33799O=C(NC(=O)C1)C1 33800 33801$$$$ 338022,5-Piperazinedione 33803 RDKit 2D 33804 33805 8 8 0 0 0 0 0 0 0 0999 V2000 33806 2.3383 -1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33807 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33808 1.2990 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 33809 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33810 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33811 -2.3383 1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33812 -1.2990 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 33813 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33814 1 2 2 0 33815 2 3 1 0 33816 3 4 1 0 33817 4 5 1 0 33818 5 6 2 0 33819 5 7 1 0 33820 2 8 1 0 33821 8 7 1 0 33822M END 33823> <ID> (754) 33824949 33825 33826> <NAME> (754) 338272,5-Piperazinedione 33828 33829> <SOL> (754) 33830-0.83 33831 33832> <SOL_classification> (754) 33833(C) high 33834 33835> <smiles> (754) 33836O=C(NCC(=O)N1)C1 33837 33838$$$$ 33839Allantoin 33840 RDKit 2D 33841 33842 11 11 0 0 0 0 0 0 0 0999 V2000 33843 3.8329 -3.0529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33844 3.1255 -2.0835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33845 1.6332 -2.2426 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 33846 0.7500 -1.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33847 1.2135 0.3943 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 33848 0.0000 1.2760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33849 0.0000 2.4760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33850 -1.2135 0.3943 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 33851 -0.7500 -1.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33852 -1.4553 -2.0031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33853 3.6117 -0.9864 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 33854 1 2 2 0 33855 2 3 1 0 33856 3 4 1 0 33857 4 5 1 0 33858 5 6 1 0 33859 6 7 2 0 33860 6 8 1 0 33861 4 9 1 0 33862 9 8 1 0 33863 9 10 2 0 33864 2 11 1 0 33865M END 33866> <ID> (755) 33867950 33868 33869> <NAME> (755) 33870Allantoin 33871 33872> <SOL> (755) 33873-1.6 33874 33875> <SOL_classification> (755) 33876(B) medium 33877 33878> <smiles> (755) 33879O=C(NC(NC(=O)N1)C1=O)N 33880 33881$$$$ 33882bis-(2-chloroethyl)-sulfoxide 33883 RDKit 2D 33884 33885 8 7 0 0 0 0 0 0 0 0999 V2000 33886 0.2606 0.1503 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 33887 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33888 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33889 3.9000 0.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 33890 3.9000 1.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33891 5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33892 6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33893 7.5394 0.1503 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 33894 1 2 1 0 33895 2 3 1 0 33896 3 4 1 0 33897 4 5 2 0 33898 4 6 1 0 33899 6 7 1 0 33900 7 8 1 0 33901M END 33902> <ID> (756) 33903951 33904 33905> <NAME> (756) 33906bis-(2-chloroethyl)-sulfoxide 33907 33908> <SOL> (756) 33909-1.16 33910 33911> <SOL_classification> (756) 33912(B) medium 33913 33914> <smiles> (756) 33915ClCCS(=O)CCCl 33916 33917$$$$ 33918bis-(2.chloroethyl)-sulfone 33919 RDKit 2D 33920 33921 8 7 0 0 0 0 0 0 0 0999 V2000 33922 0.2606 0.1503 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 33923 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33924 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33925 3.9000 0.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 33926 3.9000 1.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33927 2.8608 1.3502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33928 5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33929 6.2394 0.5997 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 33930 1 2 1 0 33931 2 3 1 0 33932 3 4 1 0 33933 4 5 2 0 33934 4 6 2 0 33935 4 7 1 0 33936 7 8 1 0 33937M END 33938> <ID> (757) 33939952 33940 33941> <NAME> (757) 33942bis-(2.chloroethyl)-sulfone 33943 33944> <SOL> (757) 33945-1.5 33946 33947> <SOL_classification> (757) 33948(B) medium 33949 33950> <smiles> (757) 33951ClCCS(=O)(=O)CCl 33952 33953$$$$ 339543-Hydroxytetrahydrofuran 33955 RDKit 2D 33956 33957 6 6 0 0 0 0 0 0 0 0999 V2000 33958 0.7500 -1.0323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33959 1.2135 0.3943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33960 0.0000 1.2760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33961 0.0000 2.4760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33962 -1.2135 0.3943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33963 -0.7500 -1.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33964 1 2 1 0 33965 2 3 1 0 33966 3 4 1 0 33967 3 5 1 0 33968 1 6 1 0 33969 6 5 1 0 33970M END 33971> <ID> (758) 33972954 33973 33974> <NAME> (758) 339753-Hydroxytetrahydrofuran 33976 33977> <SOL> (758) 339781.05 33979 33980> <SOL_classification> (758) 33981(C) high 33982 33983> <smiles> (758) 33984O(CC(O)C1)C1 33985 33986$$$$ 33987alpha-Aminobutyric_Acid 33988 RDKit 2D 33989 33990 7 6 0 0 0 0 0 0 0 0999 V2000 33991 0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33992 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33993 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33994 2.6000 -1.2000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 33995 3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33996 4.9394 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33997 3.9000 1.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33998 1 2 1 0 33999 2 3 1 0 34000 3 4 1 0 34001 3 5 1 0 34002 5 6 2 0 34003 5 7 1 0 34004M END 34005> <ID> (759) 34006955 34007 34008> <NAME> (759) 34009alpha-Aminobutyric_Acid 34010 34011> <SOL> (759) 340120.31 34013 34014> <SOL_classification> (759) 34015(C) high 34016 34017> <smiles> (759) 34018CCC(N)C(=O)O 34019 34020$$$$ 34021beta-Aminobutyric_Acid 34022 RDKit 2D 34023 34024 7 6 0 0 0 0 0 0 0 0999 V2000 34025 0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 34026 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34027 1.3000 1.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 34028 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34029 3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34030 4.9394 0.1503 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34031 3.9000 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34032 1 2 2 0 34033 2 3 1 0 34034 2 4 1 0 34035 4 5 1 0 34036 5 6 1 0 34037 5 7 1 0 34038M END 34039> <ID> (760) 34040956 34041 34042> <NAME> (760) 34043beta-Aminobutyric_Acid 34044 34045> <SOL> (760) 340461.08 34047 34048> <SOL_classification> (760) 34049(C) high 34050 34051> <smiles> (760) 34052O=C(O)CC(N)C 34053 34054$$$$ 34055Threonine 34056 RDKit 2D 34057 34058 8 7 0 0 0 0 0 0 0 0999 V2000 34059 0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 34060 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34061 1.3000 1.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 34062 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34063 2.6000 -1.2000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34064 3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34065 4.9394 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 34066 3.9000 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34067 1 2 2 0 34068 2 3 1 0 34069 2 4 1 0 34070 4 5 1 0 34071 4 6 1 0 34072 6 7 1 0 34073 6 8 1 0 34074M END 34075> <ID> (761) 34076957 34077 34078> <NAME> (761) 34079Threonine 34080 34081> <SOL> (761) 34082-0.09 34083 34084> <SOL_classification> (761) 34085(C) high 34086 34087> <smiles> (761) 34088O=C(O)C(N)C(O)C 34089 34090$$$$ 34091Orotic_Acid 34092 RDKit 2D 34093 34094 11 11 0 0 0 0 0 0 0 0999 V2000 34095 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34096 2.3383 -1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 34097 1.2990 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34098 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34099 0.0000 2.7000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 34100 -1.2990 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34101 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34102 -2.5972 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34103 -2.5955 -2.7031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 34104 -3.6375 -0.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 34105 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34106 1 2 2 0 34107 1 3 1 0 34108 3 4 1 0 34109 4 5 2 0 34110 4 6 1 0 34111 6 7 1 0 34112 7 8 1 0 34113 8 9 2 0 34114 8 10 1 0 34115 7 11 2 3 34116 11 1 1 0 34117M END 34118> <ID> (762) 34119959 34120 34121> <NAME> (762) 34122Orotic_Acid 34123 34124> <SOL> (762) 34125-1.93 34126 34127> <SOL_classification> (762) 34128(B) medium 34129 34130> <smiles> (762) 34131C1(=O)NC(=O)NC(C(=O)O)=C1 34132 34133$$$$ 34134Hypoxanthine 34135 RDKit 2D 34136 34137 10 11 0 0 0 0 0 0 0 0999 V2000 34138 -2.3155 0.7475 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34139 -2.3155 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34140 -1.0028 -1.5132 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34141 0.2917 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34142 1.7138 -1.2033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34143 2.5889 0.0182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34144 1.7138 1.2033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34145 0.2917 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34146 -1.0028 1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34147 -0.9991 2.7132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 34148 1 2 1 0 34149 2 3 2 3 34150 3 4 1 0 34151 4 5 1 0 34152 5 6 1 0 34153 6 7 2 0 34154 7 8 1 0 34155 8 4 2 0 34156 8 9 1 0 34157 9 1 1 0 34158 9 10 2 0 34159M END 34160> <ID> (763) 34161960 34162 34163> <NAME> (763) 34164Hypoxanthine 34165 34166> <SOL> (763) 34167-2.29 34168 34169> <SOL_classification> (763) 34170(B) medium 34171 34172> <smiles> (763) 34173N1C=Nc2ncnc2C1(=O) 34174 34175$$$$ 341762-Hydroxypyridine 34177 RDKit 2D 34178 34179 7 7 0 0 0 0 0 0 0 0999 V2000 34180 1.2990 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34181 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34182 2.3383 1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 34183 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34184 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34185 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34186 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34187 1 2 2 0 34188 2 3 1 0 34189 2 4 1 0 34190 4 5 2 0 34191 5 6 1 0 34192 1 7 1 0 34193 7 6 2 0 34194M END 34195> <ID> (764) 34196961 34197 34198> <NAME> (764) 341992-Hydroxypyridine 34200 34201> <SOL> (764) 342021.02 34203 34204> <SOL_classification> (764) 34205(C) high 34206 34207> <smiles> (764) 34208n(c(O)ccc1)c1 34209 34210$$$$ 342113-Hydroxypyridine 34212 RDKit 2D 34213 34214 7 7 0 0 0 0 0 0 0 0999 V2000 34215 1.2990 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34216 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34217 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34218 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34219 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34220 -2.3383 -1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 34221 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34222 1 2 2 0 34223 2 3 1 0 34224 3 4 2 0 34225 4 5 1 0 34226 5 6 1 0 34227 1 7 1 0 34228 7 5 2 0 34229M END 34230> <ID> (765) 34231962 34232 34233> <NAME> (765) 342343-Hydroxypyridine 34235 34236> <SOL> (765) 34237-0.46 34238 34239> <SOL_classification> (765) 34240(C) high 34241 34242> <smiles> (765) 34243n(cccc1O)c1 34244 34245$$$$ 34246Adenine 34247 RDKit 2D 34248 34249 10 11 0 0 0 0 0 0 0 0999 V2000 34250 -2.3155 0.7475 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34251 -1.0028 1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34252 0.2917 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34253 1.7138 1.2033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34254 2.5889 0.0182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34255 1.7138 -1.2033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34256 0.2917 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34257 -1.0028 -1.5132 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34258 -0.9991 2.7132 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34259 -2.3155 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34260 1 2 2 0 34261 2 3 1 0 34262 3 4 1 0 34263 4 5 1 0 34264 5 6 2 0 34265 3 7 2 0 34266 7 6 1 0 34267 7 8 1 0 34268 2 9 1 0 34269 1 10 1 0 34270 10 8 2 0 34271M END 34272> <ID> (766) 34273964 34274 34275> <NAME> (766) 34276Adenine 34277 34278> <SOL> (766) 34279-2.12 34280 34281> <SOL_classification> (766) 34282(B) medium 34283 34284> <smiles> (766) 34285n(c(c(ncn1)c1n2)N)c2 34286 34287$$$$ 342881,3-Dichloro-5,5-dimethylhydantoin 34289 RDKit 2D 34290 34291 11 11 0 0 0 0 0 0 0 0999 V2000 34292 1.4553 -2.0031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 34293 0.7500 -1.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34294 1.2135 0.3943 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34295 0.0000 1.2760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34296 -1.2135 0.3943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34297 -2.3548 0.7651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 34298 1.0481 1.8603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34299 -1.0480 1.8605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34300 2.3548 0.7651 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 34301 -0.7500 -1.0323 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34302 -1.4553 -2.0031 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 34303 1 2 2 0 34304 2 3 1 0 34305 3 4 1 0 34306 4 5 1 0 34307 5 6 2 0 34308 4 7 1 0 34309 4 8 1 0 34310 3 9 1 0 34311 2 10 1 0 34312 10 5 1 0 34313 10 11 1 0 34314M END 34315> <ID> (767) 34316965 34317 34318> <NAME> (767) 343191,3-Dichloro-5,5-dimethylhydantoin 34320 34321> <SOL> (767) 34322-2.6 34323 34324> <SOL_classification> (767) 34325(B) medium 34326 34327> <smiles> (767) 34328O=C(N(C(C1=O)(C)C)Cl)N1Cl 34329 34330$$$$ 343315-Methyl-2-thiouracil 34332 RDKit 2D 34333 34334 9 9 0 0 0 0 0 0 0 0999 V2000 34335 1.2990 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34336 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34337 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34338 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34339 -1.2990 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34340 -2.3383 1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 34341 0.0000 2.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34342 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34343 0.0000 -2.7000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 34344 1 2 2 0 34345 2 3 1 0 34346 3 4 2 0 34347 4 5 1 0 34348 4 6 1 0 34349 3 7 1 0 34350 1 8 1 0 34351 8 5 2 0 34352 8 9 1 0 34353M END 34354> <ID> (768) 34355966 34356 34357> <NAME> (768) 343585-Methyl-2-thiouracil 34359 34360> <SOL> (768) 34361-2.45 34362 34363> <SOL_classification> (768) 34364(B) medium 34365 34366> <smiles> (768) 34367n(cc(c(n1)O)C)c1S 34368 34369$$$$ 34370Methylthiouracil 34371 RDKit 2D 34372 34373 9 9 0 0 0 0 0 0 0 0999 V2000 34374 1.2990 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34375 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34376 2.3383 1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 34377 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34378 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34379 -1.2990 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34380 -2.3383 1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34381 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34382 0.0000 -2.7000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 34383 1 2 2 0 34384 2 3 1 0 34385 2 4 1 0 34386 4 5 2 0 34387 5 6 1 0 34388 5 7 1 0 34389 1 8 1 0 34390 8 6 2 0 34391 8 9 1 0 34392M END 34393> <ID> (769) 34394967 34395 34396> <NAME> (769) 34397Methylthiouracil 34398 34399> <SOL> (769) 34400-2.43 34401 34402> <SOL_classification> (769) 34403(B) medium 34404 34405> <smiles> (769) 34406n(c(O)cc(n1)C)c1S 34407 34408$$$$ 344095-Ethylhydantoin 34410 RDKit 2D 34411 34412 9 9 0 0 0 0 0 0 0 0999 V2000 34413 2.8264 -2.1154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34414 1.6332 -2.2426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34415 0.7500 -1.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34416 1.2135 0.3943 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34417 0.0000 1.2760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34418 0.0000 2.4760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 34419 -1.2135 0.3943 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34420 -0.7500 -1.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34421 -1.4553 -2.0031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 34422 1 2 1 0 34423 2 3 1 0 34424 3 4 1 0 34425 4 5 1 0 34426 5 6 2 0 34427 5 7 1 0 34428 7 8 1 0 34429 8 3 1 0 34430 8 9 2 0 34431M END 34432> <ID> (770) 34433969 34434 34435> <NAME> (770) 344365-Ethylhydantoin 34437 34438> <SOL> (770) 34439-0.06 34440 34441> <SOL_classification> (770) 34442(C) high 34443 34444> <smiles> (770) 34445CCC1NC(=O)NC1(=O) 34446 34447$$$$ 34448Methazolamide 34449 RDKit 2D 34450 34451 14 14 0 0 0 0 0 0 0 0999 V2000 34452 -0.1779 -3.7398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34453 1.0157 -3.6164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34454 1.7191 -4.5887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 34455 1.6281 -2.2462 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34456 0.7500 -1.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34457 1.2135 0.3943 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34458 2.3548 0.7651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34459 0.0000 1.2760 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34460 -1.2135 0.3943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34461 -2.6384 0.8573 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 34462 -2.8887 2.0309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 34463 -3.5300 0.0540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 34464 -3.7799 1.2275 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34465 -0.7500 -1.0323 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 34466 1 2 1 0 34467 2 3 2 0 34468 2 4 1 0 34469 4 5 2 3 34470 5 6 1 0 34471 6 7 1 0 34472 6 8 1 0 34473 8 9 2 3 34474 9 10 1 0 34475 10 11 2 0 34476 10 12 2 0 34477 10 13 1 0 34478 9 14 1 0 34479 14 5 1 0 34480M END 34481> <ID> (771) 34482970 34483 34484> <NAME> (771) 34485Methazolamide 34486 34487> <SOL> (771) 34488-1.83 34489 34490> <SOL_classification> (771) 34491(B) medium 34492 34493> <smiles> (771) 34494CC(=O)N=C1N(C)N=C(S(=O)(=O)N)S1 34495 34496$$$$ 34497Glutamine 34498 RDKit 2D 34499 34500 10 9 0 0 0 0 0 0 0 0999 V2000 34501 0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 34502 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34503 1.3000 1.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 34504 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34505 2.6000 -1.2000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34506 3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34507 5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34508 6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34509 7.5394 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 34510 6.5000 1.9500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34511 1 2 2 0 34512 2 3 1 0 34513 2 4 1 0 34514 4 5 1 0 34515 4 6 1 0 34516 6 7 1 0 34517 7 8 1 0 34518 8 9 2 0 34519 8 10 1 0 34520M END 34521> <ID> (772) 34522971 34523 34524> <NAME> (772) 34525Glutamine 34526 34527> <SOL> (772) 34528-0.55 34529 34530> <SOL_classification> (772) 34531(C) high 34532 34533> <smiles> (772) 34534O=C(O)C(N)CCC(=O)N 34535 34536$$$$ 34537Dazomet 34538 RDKit 2D 34539 34540 9 9 0 0 0 0 0 0 0 0999 V2000 34541 1.2990 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34542 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34543 0.0000 1.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 34544 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34545 -1.2990 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34546 -2.3383 -1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34547 -2.3383 1.3500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 34548 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34549 2.3383 -1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34550 1 2 1 0 34551 2 3 1 0 34552 3 4 1 0 34553 4 5 1 0 34554 5 6 1 0 34555 4 7 2 0 34556 1 8 1 0 34557 8 5 1 0 34558 1 9 1 0 34559M END 34560> <ID> (773) 34561972 34562 34563> <NAME> (773) 34564Dazomet 34565 34566> <SOL> (773) 34567-2.13 34568 34569> <SOL_classification> (773) 34570(B) medium 34571 34572> <smiles> (773) 34573N(CSC(N1C)=S)(C1)C 34574 34575$$$$ 345764,5,7-Trichloro-2,1,3-benzothiadiazole 34577 RDKit 2D 34578 34579 12 13 0 0 0 0 0 0 0 0999 V2000 34580 -2.3155 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34581 -2.3155 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34582 -3.3560 -1.3452 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 34583 -1.0028 -1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34584 -0.9991 -2.7132 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 34585 0.2917 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34586 1.7138 -1.2033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34587 2.5889 0.0182 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 34588 1.7138 1.2033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34589 0.2917 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34590 -1.0028 1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34591 -0.9991 2.7132 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 34592 1 2 1 0 34593 2 3 1 0 34594 2 4 2 0 34595 4 5 1 0 34596 4 6 1 0 34597 6 7 2 0 34598 7 8 1 0 34599 8 9 1 0 34600 9 10 2 0 34601 10 6 1 0 34602 10 11 1 0 34603 11 1 2 0 34604 11 12 1 0 34605M END 34606> <ID> (774) 34607975 34608 34609> <NAME> (774) 346104,5,7-Trichloro-2,1,3-benzothiadiazole 34611 34612> <SOL> (774) 34613-4.98 34614 34615> <SOL_classification> (774) 34616(A) low 34617 34618> <smiles> (774) 34619c1c(Cl)c(Cl)c2nsnc2c1Cl 34620 34621$$$$ 34622Pteridine 34623 RDKit 2D 34624 34625 10 11 0 0 0 0 0 0 0 0999 V2000 34626 -2.6111 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34627 -2.6111 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34628 -1.2964 -1.4973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34629 0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34630 1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34631 2.5929 -0.7486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34632 2.5929 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34633 1.2964 1.4973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34634 0.0000 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34635 -1.2964 1.4973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34636 1 2 2 0 34637 2 3 1 0 34638 3 4 2 0 34639 4 5 1 0 34640 5 6 2 0 34641 6 7 1 0 34642 7 8 2 0 34643 8 9 1 0 34644 9 4 1 0 34645 9 10 2 0 34646 10 1 1 0 34647M END 34648> <ID> (775) 34649977 34650 34651> <NAME> (775) 34652Pteridine 34653 34654> <SOL> (775) 346550.02 34656 34657> <SOL_classification> (775) 34658(C) high 34659 34660> <smiles> (775) 34661c1cnc2cncnc2n1 34662 34663$$$$ 34664Urocanic_Acid 34665 RDKit 2D 34666 34667 10 10 0 0 0 0 0 0 0 0999 V2000 34668 1.4057 -5.9280 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 34669 1.8954 -4.8324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34670 3.0890 -4.7091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 34671 1.0157 -3.6164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34672 1.6281 -2.2462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34673 0.7500 -1.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34674 1.2135 0.3943 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34675 0.0000 1.2760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34676 -1.2135 0.3943 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34677 -0.7500 -1.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34678 1 2 2 0 34679 2 3 1 0 34680 2 4 1 0 34681 4 5 2 3 34682 5 6 1 0 34683 6 7 1 0 34684 7 8 2 3 34685 8 9 1 0 34686 6 10 2 3 34687 10 9 1 0 34688M END 34689> <ID> (776) 34690981 34691 34692> <NAME> (776) 34693Urocanic_Acid 34694 34695> <SOL> (776) 34696-1.96 34697 34698> <SOL_classification> (776) 34699(B) medium 34700 34701> <smiles> (776) 34702O=C(O)C=CC(N=CN1)=C1 34703 34704$$$$ 347051-Methyluric_Acid 34706 RDKit 2D 34707 34708 13 14 0 0 0 0 0 0 0 0999 V2000 34709 -3.3560 1.3452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34710 -2.3155 0.7475 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34711 -2.3155 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34712 -3.3560 -1.3452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 34713 -1.0028 -1.5132 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34714 0.2917 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34715 1.7138 -1.2033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34716 2.5889 0.0182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34717 3.7889 0.0269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 34718 0.2917 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34719 1.7138 1.2033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34720 -1.0028 1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34721 -0.9991 2.7132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 34722 1 2 1 0 34723 2 3 1 0 34724 3 4 2 0 34725 3 5 1 0 34726 5 6 1 0 34727 6 7 1 0 34728 7 8 1 0 34729 8 9 2 0 34730 6 10 2 3 34731 10 11 1 0 34732 11 8 1 0 34733 10 12 1 0 34734 12 2 1 0 34735 12 13 2 0 34736M END 34737> <ID> (777) 34738982 34739 34740> <NAME> (777) 347411-Methyluric_Acid 34742 34743> <SOL> (777) 34744-1.56 34745 34746> <SOL_classification> (777) 34747(B) medium 34748 34749> <smiles> (777) 34750CN1C(=O)NC(NC2=O)=C(N2)C1=O 34751 34752$$$$ 34753Isosorbide_Dinitrate 34754 RDKit 2D 34755 34756 16 17 0 0 0 0 0 0 0 0999 V2000 34757 -4.7849 2.8126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 34758 -4.0924 1.8325 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34759 -4.5952 0.7430 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 34760 -2.5978 1.9688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 34761 -1.7333 0.7457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34762 -0.2419 0.7054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34763 0.9876 1.5922 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 34764 2.1968 0.6852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34765 1.7333 -0.7256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34766 2.6107 -1.9399 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 34767 4.1038 -1.7877 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34768 4.8067 -2.7603 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 34769 4.5950 -0.6929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 34770 0.2217 -0.7054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34771 -0.9876 -1.5720 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 34772 -2.1968 -0.7054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34773 1 2 1 0 34774 2 3 2 0 34775 2 4 1 0 34776 4 5 1 0 34777 5 6 1 0 34778 6 7 1 0 34779 7 8 1 0 34780 8 9 1 0 34781 9 10 1 0 34782 10 11 1 0 34783 11 12 1 0 34784 11 13 2 0 34785 6 14 1 0 34786 14 9 1 0 34787 14 15 1 0 34788 5 16 1 0 34789 16 15 1 0 34790M CHG 4 1 -1 2 1 11 1 12 -1 34791M END 34792> <ID> (778) 34793984 34794 34795> <NAME> (778) 34796Isosorbide_Dinitrate 34797 34798> <SOL> (778) 34799-2.63 34800 34801> <SOL_classification> (778) 34802(B) medium 34803 34804> <smiles> (778) 34805O=N(=O)OC(C(OCC1ON(=O)=O)C1O2)C2 34806 34807$$$$ 34808Histidine 34809 RDKit 2D 34810 34811 11 11 0 0 0 0 0 0 0 0999 V2000 34812 1.4057 -5.9280 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 34813 1.8954 -4.8324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34814 3.0890 -4.7091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 34815 1.0157 -3.6164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34816 -0.1779 -3.7398 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34817 1.6281 -2.2462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34818 0.7500 -1.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34819 1.2135 0.3943 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34820 0.0000 1.2760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34821 -1.2135 0.3943 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34822 -0.7500 -1.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34823 1 2 2 0 34824 2 3 1 0 34825 2 4 1 0 34826 4 5 1 0 34827 4 6 1 0 34828 6 7 1 0 34829 7 8 1 0 34830 8 9 2 3 34831 9 10 1 0 34832 7 11 2 3 34833 11 10 1 0 34834M END 34835> <ID> (779) 34836985 34837 34838> <NAME> (779) 34839Histidine 34840 34841> <SOL> (779) 34842-0.53 34843 34844> <SOL_classification> (779) 34845(C) high 34846 34847> <smiles> (779) 34848O=C(O)C(N)CC(N=CN1)=C1 34849 34850$$$$ 34851Allicin 34852 RDKit 2D 34853 34854 9 8 0 0 0 0 0 0 0 0999 V2000 34855 0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34856 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34857 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34858 3.9000 0.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 34859 3.9000 1.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 34860 5.2000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 34861 6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34862 7.7999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34863 8.8394 0.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34864 1 2 2 0 34865 2 3 1 0 34866 3 4 1 0 34867 4 5 2 0 34868 4 6 1 0 34869 6 7 1 0 34870 7 8 1 0 34871 8 9 2 0 34872M END 34873> <ID> (780) 34874986 34875 34876> <NAME> (780) 34877Allicin 34878 34879> <SOL> (780) 34880-0.83 34881 34882> <SOL_classification> (780) 34883(C) high 34884 34885> <smiles> (780) 34886C=CCS(=O)SCC=C 34887 34888$$$$ 34889Daminozide 34890 RDKit 2D 34891 34892 11 10 0 0 0 0 0 0 0 0999 V2000 34893 0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34894 1.3000 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34895 1.3000 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34896 2.6000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34897 3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34898 3.9000 1.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 34899 5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34900 6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34901 7.7999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34902 7.7999 -1.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 34903 8.8394 0.5997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 34904 1 2 1 0 34905 2 3 1 0 34906 2 4 1 0 34907 4 5 1 0 34908 5 6 2 0 34909 5 7 1 0 34910 7 8 1 0 34911 8 9 1 0 34912 9 10 1 0 34913 9 11 2 0 34914M END 34915> <ID> (781) 34916987 34917 34918> <NAME> (781) 34919Daminozide 34920 34921> <SOL> (781) 34922-0.2 34923 34924> <SOL_classification> (781) 34925(C) high 34926 34927> <smiles> (781) 34928CN(C)NC(=O)CCC(O)=O 34929 34930$$$$ 34931d-Quercitol 34932 RDKit 2D 34933 34934 11 11 0 0 0 0 0 0 0 0999 V2000 34935 2.3383 -1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 34936 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34937 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34938 2.3383 1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 34939 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34940 0.0000 2.7000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 34941 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34942 -2.3383 1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 34943 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34944 -2.3383 -1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 34945 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34946 1 2 1 0 34947 2 3 1 0 34948 3 4 1 0 34949 3 5 1 0 34950 5 6 1 0 34951 5 7 1 0 34952 7 8 1 0 34953 7 9 1 0 34954 9 10 1 0 34955 9 11 1 0 34956 11 2 1 0 34957M END 34958> <ID> (782) 34959989 34960 34961> <NAME> (782) 34962d-Quercitol 34963 34964> <SOL> (782) 34965-0.17 34966 34967> <SOL_classification> (782) 34968(C) high 34969 34970> <smiles> (782) 34971OC1C(O)C(O)C(O)C(O)C1 34972 34973$$$$ 34974D-Inositol 34975 RDKit 2D 34976 34977 12 12 0 0 0 0 0 0 0 0999 V2000 34978 2.3383 -1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 34979 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34980 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34981 2.3383 1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 34982 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34983 0.0000 2.7000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 34984 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34985 -2.3383 1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 34986 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34987 -2.3383 -1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 34988 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34989 0.0000 -2.7000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 34990 1 2 1 0 34991 2 3 1 0 34992 3 4 1 0 34993 3 5 1 0 34994 5 6 1 0 34995 5 7 1 0 34996 7 8 1 0 34997 7 9 1 0 34998 9 10 1 0 34999 9 11 1 0 35000 11 2 1 0 35001 11 12 1 0 35002M END 35003> <ID> (783) 35004990 35005 35006> <NAME> (783) 35007D-Inositol 35008 35009> <SOL> (783) 350100.35 35011 35012> <SOL_classification> (783) 35013(C) high 35014 35015> <smiles> (783) 35016OC1C(O)C(O)C(O)C(O)C1O 35017 35018$$$$ 35019n-Amyl_Carbamate 35020 RDKit 2D 35021 35022 9 8 0 0 0 0 0 0 0 0999 V2000 35023 1.3000 1.9500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 35024 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35025 0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35026 2.6000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35027 3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35028 5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35029 6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35030 7.7999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35031 8.8394 0.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35032 1 2 1 0 35033 2 3 2 0 35034 2 4 1 0 35035 4 5 1 0 35036 5 6 1 0 35037 6 7 1 0 35038 7 8 1 0 35039 8 9 1 0 35040M END 35041> <ID> (784) 35042991 35043 35044> <NAME> (784) 35045n-Amyl_Carbamate 35046 35047> <SOL> (784) 35048-1.47 35049 35050> <SOL_classification> (784) 35051(B) medium 35052 35053> <smiles> (784) 35054NC(=O)OCCCCC 35055 35056$$$$ 35057Sorbitol 35058 RDKit 2D 35059 35060 12 11 0 0 0 0 0 0 0 0999 V2000 35061 0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35062 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35063 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35064 2.6000 -1.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35065 3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35066 3.9000 1.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35067 5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35068 5.2000 -1.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35069 6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35070 6.5000 1.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35071 7.7999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35072 8.8394 0.5997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35073 1 2 1 0 35074 2 3 1 0 35075 3 4 1 0 35076 3 5 1 0 35077 5 6 1 0 35078 5 7 1 0 35079 7 8 1 0 35080 7 9 1 0 35081 9 10 1 0 35082 9 11 1 0 35083 11 12 1 0 35084M END 35085> <ID> (785) 35086994 35087 35088> <NAME> (785) 35089Sorbitol 35090 35091> <SOL> (785) 350921.09 35093 35094> <SOL_classification> (785) 35095(C) high 35096 35097> <smiles> (785) 35098OCC(O)C(O)C(O)C(O)CO 35099 35100$$$$ 35101Quintozene 35102 RDKit 2D 35103 35104 14 14 0 0 0 0 0 0 0 0999 V2000 35105 2.5956 -2.7031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35106 2.5973 -1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 35107 3.6375 -0.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35108 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35109 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35110 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35111 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35112 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35113 -2.3383 -1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 35114 -2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 35115 0.0000 2.7000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 35116 2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 35117 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35118 0.0000 -2.7000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 35119 1 2 1 0 35120 2 3 2 0 35121 2 4 1 0 35122 4 5 2 0 35123 5 6 1 0 35124 6 7 2 0 35125 7 8 1 0 35126 8 9 1 0 35127 7 10 1 0 35128 6 11 1 0 35129 5 12 1 0 35130 4 13 1 0 35131 13 8 2 0 35132 13 14 1 0 35133M CHG 2 1 -1 2 1 35134M END 35135> <ID> (786) 35136995 35137 35138> <NAME> (786) 35139Quintozene 35140 35141> <SOL> (786) 35142-5.82 35143 35144> <SOL_classification> (786) 35145(A) low 35146 35147> <smiles> (786) 35148O=N(=O)c(c(c(c(c1Cl)Cl)Cl)Cl)c1Cl 35149 35150$$$$ 35151Bromoxynil 35152 RDKit 2D 35153 35154 11 11 0 0 0 0 0 0 0 0999 V2000 35155 2.3383 -1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35156 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35157 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35158 2.3383 1.3500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 35159 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35160 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35161 -2.5988 1.5004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35162 -3.6380 2.1004 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 35163 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35164 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35165 0.0000 -2.7000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 35166 1 2 1 0 35167 2 3 2 0 35168 3 4 1 0 35169 3 5 1 0 35170 5 6 2 0 35171 6 7 1 0 35172 7 8 3 0 35173 6 9 1 0 35174 9 10 2 0 35175 10 2 1 0 35176 10 11 1 0 35177M END 35178> <ID> (787) 35179996 35180 35181> <NAME> (787) 35182Bromoxynil 35183 35184> <SOL> (787) 35185-3.33 35186 35187> <SOL_classification> (787) 35188(A) low 35189 35190> <smiles> (787) 35191Oc1c(Br)cc(C#N)cc1Br 35192 35193$$$$ 351943,5-Diiodosalicylic_Acid 35195 RDKit 2D 35196 35197 12 12 0 0 0 0 0 0 0 0999 V2000 35198 2.5956 -2.7031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35199 2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35200 3.6375 -0.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35201 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35202 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35203 2.3383 1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35204 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35205 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35206 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35207 -2.3383 -1.3500 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 35208 0.0000 2.7000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 35209 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35210 1 2 2 0 35211 2 3 1 0 35212 2 4 1 0 35213 4 5 2 0 35214 5 6 1 0 35215 5 7 1 0 35216 7 8 2 0 35217 8 9 1 0 35218 9 10 1 0 35219 7 11 1 0 35220 4 12 1 0 35221 12 9 2 0 35222M END 35223> <ID> (788) 35224997 35225 35226> <NAME> (788) 352273,5-Diiodosalicylic_Acid 35228 35229> <SOL> (788) 35230-3.31 35231 35232> <SOL_classification> (788) 35233(A) low 35234 35235> <smiles> (788) 35236O=C(O)c(c(O)c(cc1I)I)c1 35237 35238$$$$ 35239o-Iodobenzoic_Acid 35240 RDKit 2D 35241 35242 10 10 0 0 0 0 0 0 0 0999 V2000 35243 2.5956 -2.7031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35244 2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35245 3.6375 -0.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35246 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35247 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35248 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35249 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35250 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35251 2.3383 1.3500 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 35252 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35253 1 2 2 0 35254 2 3 1 0 35255 2 4 1 0 35256 4 5 2 0 35257 5 6 1 0 35258 6 7 2 0 35259 7 8 1 0 35260 5 9 1 0 35261 4 10 1 0 35262 10 8 2 0 35263M END 35264> <ID> (789) 35265999 35266 35267> <NAME> (789) 35268o-Iodobenzoic_Acid 35269 35270> <SOL> (789) 35271-2.73 35272 35273> <SOL_classification> (789) 35274(B) medium 35275 35276> <smiles> (789) 35277O=C(O)c(c(ccc1)I)c1 35278 35279$$$$ 352802-Methylpteridine 35281 RDKit 2D 35282 35283 11 12 0 0 0 0 0 0 0 0999 V2000 35284 -2.6111 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35285 -2.6111 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35286 -1.2964 -1.4973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 35287 0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35288 1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35289 1.2964 -2.6973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35290 2.5929 -0.7486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 35291 2.5929 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35292 1.2964 1.4973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 35293 0.0000 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35294 -1.2964 1.4973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 35295 1 2 2 0 35296 2 3 1 0 35297 3 4 2 0 35298 4 5 1 0 35299 5 6 1 0 35300 5 7 2 0 35301 7 8 1 0 35302 8 9 2 0 35303 9 10 1 0 35304 10 4 1 0 35305 10 11 2 0 35306 11 1 1 0 35307M END 35308> <ID> (790) 353091000 35310 35311> <NAME> (790) 353122-Methylpteridine 35313 35314> <SOL> (790) 35315-0.12 35316 35317> <SOL_classification> (790) 35318(C) high 35319 35320> <smiles> (790) 35321c1cnc2c(C)ncnc2n1 35322 35323$$$$ 353244-Methylpteridine 35325 RDKit 2D 35326 35327 11 12 0 0 0 0 0 0 0 0999 V2000 35328 -2.6111 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35329 -2.6111 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35330 -1.2964 -1.4973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 35331 0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35332 1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35333 2.5929 -0.7486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 35334 2.5929 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35335 3.6321 1.3486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35336 1.2964 1.4973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 35337 0.0000 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35338 -1.2964 1.4973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 35339 1 2 2 0 35340 2 3 1 0 35341 3 4 2 0 35342 4 5 1 0 35343 5 6 2 0 35344 6 7 1 0 35345 7 8 1 0 35346 7 9 2 0 35347 9 10 1 0 35348 10 4 1 0 35349 10 11 2 0 35350 11 1 1 0 35351M END 35352> <ID> (791) 353531001 35354 35355> <NAME> (791) 353564-Methylpteridine 35357 35358> <SOL> (791) 35359-0.47 35360 35361> <SOL_classification> (791) 35362(C) high 35363 35364> <smiles> (791) 35365c1cnc2cnc(C)nc2n1 35366 35367$$$$ 353687-Methylpteridine 35369 RDKit 2D 35370 35371 11 12 0 0 0 0 0 0 0 0999 V2000 35372 -2.6111 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35373 -2.6111 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35374 -3.6486 -1.3517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35375 -1.2964 -1.4973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 35376 0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35377 1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35378 2.5929 -0.7486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 35379 2.5929 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35380 1.2964 1.4973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 35381 0.0000 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35382 -1.2964 1.4973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 35383 1 2 2 0 35384 2 3 1 0 35385 2 4 1 0 35386 4 5 2 0 35387 5 6 1 0 35388 6 7 2 0 35389 7 8 1 0 35390 8 9 2 0 35391 9 10 1 0 35392 10 5 1 0 35393 10 11 2 0 35394 11 1 1 0 35395M END 35396> <ID> (792) 353971002 35398 35399> <NAME> (792) 354007-Methylpteridine 35401 35402> <SOL> (792) 354030.06 35404 35405> <SOL_classification> (792) 35406(C) high 35407 35408> <smiles> (792) 35409c1c(C)nc2cncnc2n1 35410 35411$$$$ 354124-Methoxypteridine 35413 RDKit 2D 35414 35415 12 13 0 0 0 0 0 0 0 0999 V2000 35416 -2.6111 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35417 -2.6111 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35418 -1.2964 -1.4973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 35419 0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35420 1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35421 2.5929 -0.7486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 35422 2.5929 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35423 3.8911 1.5017 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35424 3.8894 2.7017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35425 1.2964 1.4973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 35426 0.0000 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35427 -1.2964 1.4973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 35428 1 2 2 0 35429 2 3 1 0 35430 3 4 2 0 35431 4 5 1 0 35432 5 6 2 0 35433 6 7 1 0 35434 7 8 1 0 35435 8 9 1 0 35436 7 10 2 0 35437 10 11 1 0 35438 11 4 1 0 35439 11 12 2 0 35440 12 1 1 0 35441M END 35442> <ID> (793) 354431004 35444 35445> <NAME> (793) 354464-Methoxypteridine 35447 35448> <SOL> (793) 35449-1.11 35450 35451> <SOL_classification> (793) 35452(B) medium 35453 35454> <smiles> (793) 35455c1cnc2cnc(OC)nc2n1 35456 35457$$$$ 354587-Methoxypteridine 35459 RDKit 2D 35460 35461 12 13 0 0 0 0 0 0 0 0999 V2000 35462 -2.6111 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35463 -2.6111 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35464 -3.9091 -1.5019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35465 -3.9072 -2.7019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35466 -1.2964 -1.4973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 35467 0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35468 1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35469 2.5929 -0.7486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 35470 2.5929 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35471 1.2964 1.4973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 35472 0.0000 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35473 -1.2964 1.4973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 35474 1 2 2 0 35475 2 3 1 0 35476 3 4 1 0 35477 2 5 1 0 35478 5 6 2 0 35479 6 7 1 0 35480 7 8 2 0 35481 8 9 1 0 35482 9 10 2 0 35483 10 11 1 0 35484 11 6 1 0 35485 11 12 2 0 35486 12 1 1 0 35487M END 35488> <ID> (794) 354891005 35490 35491> <NAME> (794) 354927-Methoxypteridine 35493 35494> <SOL> (794) 35495-0.91 35496 35497> <SOL_classification> (794) 35498(C) high 35499 35500> <smiles> (794) 35501c1c(OC)nc2cncnc2n1 35502 35503$$$$ 355042-Methylthiopteridine 35505 RDKit 2D 35506 35507 12 13 0 0 0 0 0 0 0 0999 V2000 35508 -2.6111 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35509 -2.6111 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35510 -1.2964 -1.4973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 35511 0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35512 1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35513 1.2995 -2.9981 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 35514 2.3396 -3.5967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35515 2.5929 -0.7486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 35516 2.5929 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35517 1.2964 1.4973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 35518 0.0000 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35519 -1.2964 1.4973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 35520 1 2 2 0 35521 2 3 1 0 35522 3 4 2 0 35523 4 5 1 0 35524 5 6 1 0 35525 6 7 1 0 35526 5 8 2 0 35527 8 9 1 0 35528 9 10 2 0 35529 10 11 1 0 35530 11 4 1 0 35531 11 12 2 0 35532 12 1 1 0 35533M END 35534> <ID> (795) 355351006 35536 35537> <NAME> (795) 355382-Methylthiopteridine 35539 35540> <SOL> (795) 35541-1.76 35542 35543> <SOL_classification> (795) 35544(B) medium 35545 35546> <smiles> (795) 35547c1cnc2c(SC)ncnc2n1 35548 35549$$$$ 355504-Methylthiopteridine 35551 RDKit 2D 35552 35553 12 13 0 0 0 0 0 0 0 0999 V2000 35554 -2.6111 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35555 -2.6111 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35556 -1.2964 -1.4973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 35557 0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35558 1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35559 2.5929 -0.7486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 35560 2.5929 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35561 3.8911 1.5017 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 35562 3.8894 2.7017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35563 1.2964 1.4973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 35564 0.0000 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35565 -1.2964 1.4973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 35566 1 2 2 0 35567 2 3 1 0 35568 3 4 2 0 35569 4 5 1 0 35570 5 6 2 0 35571 6 7 1 0 35572 7 8 1 0 35573 8 9 1 0 35574 7 10 2 0 35575 10 11 1 0 35576 11 4 1 0 35577 11 12 2 0 35578 12 1 1 0 35579M END 35580> <ID> (796) 355811007 35582 35583> <NAME> (796) 355844-Methylthiopteridine 35585 35586> <SOL> (796) 35587-2.36 35588 35589> <SOL_classification> (796) 35590(B) medium 35591 35592> <smiles> (796) 35593c1cnc2cnc(SC)nc2n1 35594 35595$$$$ 35596Salicylaldehyde 35597 RDKit 2D 35598 35599 9 9 0 0 0 0 0 0 0 0999 V2000 35600 2.5956 -2.7031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35601 2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35602 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35603 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35604 2.3383 1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35605 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35606 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35607 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35608 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35609 1 2 2 0 35610 2 3 1 0 35611 3 4 2 0 35612 4 5 1 0 35613 4 6 1 0 35614 6 7 2 0 35615 7 8 1 0 35616 3 9 1 0 35617 9 8 2 0 35618M END 35619> <ID> (797) 356201009 35621 35622> <NAME> (797) 35623Salicylaldehyde 35624 35625> <SOL> (797) 35626-0.86 35627 35628> <SOL_classification> (797) 35629(C) high 35630 35631> <smiles> (797) 35632O=Cc(c(O)ccc1)c1 35633 35634$$$$ 35635Gallic_Acid 35636 RDKit 2D 35637 35638 12 12 0 0 0 0 0 0 0 0999 V2000 35639 2.5956 -2.7031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35640 2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35641 3.6375 -0.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35642 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35643 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35644 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35645 0.0000 2.7000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35646 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35647 -2.3383 1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35648 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35649 -2.3383 -1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35650 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35651 1 2 2 0 35652 2 3 1 0 35653 2 4 1 0 35654 4 5 2 0 35655 5 6 1 0 35656 6 7 1 0 35657 6 8 2 0 35658 8 9 1 0 35659 8 10 1 0 35660 10 11 1 0 35661 4 12 1 0 35662 12 10 2 0 35663M END 35664> <ID> (798) 356651010 35666 35667> <NAME> (798) 35668Gallic_Acid 35669 35670> <SOL> (798) 35671-1.16 35672 35673> <SOL_classification> (798) 35674(B) medium 35675 35676> <smiles> (798) 35677O=C(O)c(cc(O)c(O)c1O)c1 35678 35679$$$$ 35680Salicylamide 35681 RDKit 2D 35682 35683 10 10 0 0 0 0 0 0 0 0999 V2000 35684 2.5956 -2.7031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35685 2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35686 3.6375 -0.9049 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 35687 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35688 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35689 2.3383 1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35690 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35691 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35692 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35693 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35694 1 2 2 0 35695 2 3 1 0 35696 2 4 1 0 35697 4 5 2 0 35698 5 6 1 0 35699 5 7 1 0 35700 7 8 2 0 35701 8 9 1 0 35702 4 10 1 0 35703 10 9 2 0 35704M END 35705> <ID> (799) 357061011 35707 35708> <NAME> (799) 35709Salicylamide 35710 35711> <SOL> (799) 35712-1.76 35713 35714> <SOL_classification> (799) 35715(B) medium 35716 35717> <smiles> (799) 35718O=C(N)c(c(O)ccc1)c1 35719 35720$$$$ 357214-Phenylsemicarbazide 35722 RDKit 2D 35723 35724 11 11 0 0 0 0 0 0 0 0999 V2000 35725 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35726 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35727 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35728 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35729 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35730 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35731 0.0031 -3.0008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 35732 1.3039 -3.7494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35733 2.3421 -3.1476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35734 1.3070 -5.2502 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 35735 2.3471 -5.8487 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 35736 1 2 2 0 35737 2 3 1 0 35738 3 4 2 0 35739 4 5 1 0 35740 5 6 2 0 35741 6 1 1 0 35742 6 7 1 0 35743 7 8 1 0 35744 8 9 2 0 35745 8 10 1 0 35746 10 11 1 0 35747M END 35748> <ID> (800) 357491012 35750 35751> <NAME> (800) 357524-Phenylsemicarbazide 35753 35754> <SOL> (800) 35755-2.33 35756 35757> <SOL_classification> (800) 35758(B) medium 35759 35760> <smiles> (800) 35761c1ccccc1NC(=O)NN 35762 35763$$$$ 35764Sulfaguanidine 35765 RDKit 2D 35766 35767 14 14 0 0 0 0 0 0 0 0999 V2000 35768 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35769 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35770 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35771 0.0000 2.7000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 35772 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35773 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35774 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35775 0.0000 -3.0008 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 35776 1.0394 -3.6005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35777 0.0006 -4.2008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35778 -1.2993 -3.7521 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 35779 -1.2993 -5.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35780 -2.3381 -5.8536 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 35781 -0.2598 -5.8526 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 35782 1 2 2 0 35783 2 3 1 0 35784 3 4 1 0 35785 3 5 2 0 35786 5 6 1 0 35787 6 7 2 0 35788 7 1 1 0 35789 7 8 1 0 35790 8 9 2 0 35791 8 10 2 0 35792 8 11 1 0 35793 11 12 1 0 35794 12 13 2 0 35795 12 14 1 0 35796M END 35797> <ID> (801) 357981014 35799 35800> <NAME> (801) 35801Sulfaguanidine 35802 35803> <SOL> (801) 35804-1.99 35805 35806> <SOL_classification> (801) 35807(B) medium 35808 35809> <smiles> (801) 35810c1cc(N)ccc1S(=O)(=O)NC(=N)N 35811 35812$$$$ 358133-Methylcyclohexanone 35814 RDKit 2D 35815 35816 8 8 0 0 0 0 0 0 0 0999 V2000 35817 2.3383 -1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35818 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35819 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35820 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35821 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35822 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35823 -2.3383 -1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35824 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35825 1 2 2 0 35826 2 3 1 0 35827 3 4 1 0 35828 4 5 1 0 35829 5 6 1 0 35830 6 7 1 0 35831 2 8 1 0 35832 8 6 1 0 35833M END 35834> <ID> (802) 358351015 35836 35837> <NAME> (802) 358383-Methylcyclohexanone 35839 35840> <SOL> (802) 35841-1.87 35842 35843> <SOL_classification> (802) 35844(B) medium 35845 35846> <smiles> (802) 35847O=C(CCCC1C)C1 35848 35849$$$$ 358502-Methylcyclohexanone 35851 RDKit 2D 35852 35853 8 8 0 0 0 0 0 0 0 0999 V2000 35854 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35855 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35856 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35857 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35858 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35859 -2.3383 -1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35860 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35861 0.0000 -2.7000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35862 1 2 1 0 35863 2 3 1 0 35864 3 4 1 0 35865 4 5 1 0 35866 5 6 1 0 35867 5 7 1 0 35868 7 1 1 0 35869 7 8 2 0 35870M END 35871> <ID> (803) 358721016 35873 35874> <NAME> (803) 358752-Methylcyclohexanone 35876 35877> <SOL> (803) 35878-0.94 35879 35880> <SOL_classification> (803) 35881(C) high 35882 35883> <smiles> (803) 35884C1CCCC(C)C1=O 35885 35886$$$$ 35887n-Hexyl_Carbamate 35888 RDKit 2D 35889 35890 10 9 0 0 0 0 0 0 0 0999 V2000 35891 1.3000 1.9500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 35892 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35893 0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35894 2.6000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35895 3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35896 5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35897 6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35898 7.7999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35899 9.0999 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35900 10.1394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35901 1 2 1 0 35902 2 3 2 0 35903 2 4 1 0 35904 4 5 1 0 35905 5 6 1 0 35906 6 7 1 0 35907 7 8 1 0 35908 8 9 1 0 35909 9 10 1 0 35910M END 35911> <ID> (804) 359121017 35913 35914> <NAME> (804) 35915n-Hexyl_Carbamate 35916 35917> <SOL> (804) 35918-1.92 35919 35920> <SOL_classification> (804) 35921(B) medium 35922 35923> <smiles> (804) 35924NC(=O)OCCCCCC 35925 35926$$$$ 35927Phthalic_Anhydride 35928 RDKit 2D 35929 35930 11 12 0 0 0 0 0 0 0 0999 V2000 35931 2.0907 -2.3426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35932 1.7138 -1.2033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35933 2.5889 0.0182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35934 1.7138 1.2033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35935 2.0825 2.3453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35936 0.2917 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35937 -1.0028 1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35938 -2.3155 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35939 -2.3155 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35940 -1.0028 -1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35941 0.2917 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35942 1 2 2 0 35943 2 3 1 0 35944 3 4 1 0 35945 4 5 2 0 35946 4 6 1 0 35947 6 7 2 0 35948 7 8 1 0 35949 8 9 2 0 35950 9 10 1 0 35951 2 11 1 0 35952 11 6 1 0 35953 11 10 2 0 35954M END 35955> <ID> (805) 359561019 35957 35958> <NAME> (805) 35959Phthalic_Anhydride 35960 35961> <SOL> (805) 35962-1.39 35963 35964> <SOL_classification> (805) 35965(B) medium 35966 35967> <smiles> (805) 35968O=C(OC(=O)c1cccc2)c12 35969 35970$$$$ 35971Chlorfenac 35972 RDKit 2D 35973 35974 13 13 0 0 0 0 0 0 0 0999 V2000 35975 3.6331 -3.6060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35976 2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35977 1.5548 -3.6021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35978 2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35979 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35980 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35981 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35982 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35983 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35984 -2.3383 -1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 35985 2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 35986 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35987 0.0000 -2.7000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 35988 1 2 2 0 35989 2 3 1 0 35990 2 4 1 0 35991 4 5 1 0 35992 5 6 2 0 35993 6 7 1 0 35994 7 8 2 0 35995 8 9 1 0 35996 9 10 1 0 35997 6 11 1 0 35998 5 12 1 0 35999 12 9 2 0 36000 12 13 1 0 36001M END 36002> <ID> (806) 360031020 36004 36005> <NAME> (806) 36006Chlorfenac 36007 36008> <SOL> (806) 36009-3.08 36010 36011> <SOL_classification> (806) 36012(A) low 36013 36014> <smiles> (806) 36015O=C(O)Cc(c(ccc1Cl)Cl)c1Cl 36016 36017$$$$ 360182,4,5-T 36019 RDKit 2D 36020 36021 14 14 0 0 0 0 0 0 0 0999 V2000 36022 3.8916 -4.9570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36023 3.8933 -3.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36024 4.9336 -3.1588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36025 2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36026 2.5973 -1.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36027 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36028 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36029 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36030 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36031 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36032 -2.3383 -1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 36033 -2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 36034 2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 36035 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36036 1 2 2 0 36037 2 3 1 0 36038 2 4 1 0 36039 4 5 1 0 36040 5 6 1 0 36041 6 7 2 0 36042 7 8 1 0 36043 8 9 2 0 36044 9 10 1 0 36045 10 11 1 0 36046 9 12 1 0 36047 7 13 1 0 36048 6 14 1 0 36049 14 10 2 0 36050M END 36051> <ID> (807) 360521021 36053 36054> <NAME> (807) 360552,4,5-T 36056 36057> <SOL> (807) 36058-2.96 36059 36060> <SOL_classification> (807) 36061(B) medium 36062 36063> <smiles> (807) 36064O=C(O)COc(c(cc(c1Cl)Cl)Cl)c1 36065 36066$$$$ 36067Trifluoro-o-toluic_Acid 36068 RDKit 2D 36069 36070 13 13 0 0 0 0 0 0 0 0999 V2000 36071 2.6024 -2.6977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36072 2.6003 -1.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36073 3.6387 -0.8963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36074 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36075 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36076 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36077 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36078 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36079 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36080 0.0000 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36081 -1.0388 -3.6015 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 36082 1.0394 -3.6005 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 36083 0.0006 -4.2008 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 36084 1 2 1 0 36085 2 3 2 0 36086 2 4 1 0 36087 4 5 2 0 36088 5 6 1 0 36089 6 7 2 0 36090 7 8 1 0 36091 8 9 2 0 36092 9 4 1 0 36093 9 10 1 0 36094 10 11 1 0 36095 10 12 1 0 36096 10 13 1 0 36097M END 36098> <ID> (808) 360991022 36100 36101> <NAME> (808) 36102Trifluoro-o-toluic_Acid 36103 36104> <SOL> (808) 36105-1.6 36106 36107> <SOL_classification> (808) 36108(B) medium 36109 36110> <smiles> (808) 36111OC(=O)c1ccccc1C(F)(F)F 36112 36113$$$$ 361142-Chlorophenoxyacetic_Acid 36115 RDKit 2D 36116 36117 12 12 0 0 0 0 0 0 0 0999 V2000 36118 5.2024 -2.6932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36119 5.2003 -1.4932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36120 6.2387 -0.8917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36121 3.8990 -0.7455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36122 2.6003 -1.4977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36123 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36124 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36125 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36126 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36127 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36128 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36129 0.0000 -2.7000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 36130 1 2 1 0 36131 2 3 2 0 36132 2 4 1 0 36133 4 5 1 0 36134 5 6 1 0 36135 6 7 2 0 36136 7 8 1 0 36137 8 9 2 0 36138 9 10 1 0 36139 10 11 2 0 36140 11 6 1 0 36141 11 12 1 0 36142M END 36143> <ID> (809) 361441024 36145 36146> <NAME> (809) 361472-Chlorophenoxyacetic_Acid 36148 36149> <SOL> (809) 36150-2.16 36151 36152> <SOL_classification> (809) 36153(B) medium 36154 36155> <smiles> (809) 36156OC(=O)COc1ccccc1Cl 36157 36158$$$$ 361594-Chlorophenoxyacetic_Acid 36160 RDKit 2D 36161 36162 12 12 0 0 0 0 0 0 0 0999 V2000 36163 3.8916 -4.9570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36164 3.8933 -3.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36165 4.9336 -3.1588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36166 2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36167 2.5973 -1.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36168 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36169 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36170 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36171 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36172 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36173 -2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 36174 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36175 1 2 2 0 36176 2 3 1 0 36177 2 4 1 0 36178 4 5 1 0 36179 5 6 1 0 36180 6 7 2 0 36181 7 8 1 0 36182 8 9 2 0 36183 9 10 1 0 36184 9 11 1 0 36185 6 12 1 0 36186 12 10 2 0 36187M END 36188> <ID> (810) 361891025 36190 36191> <NAME> (810) 361924-Chlorophenoxyacetic_Acid 36193 36194> <SOL> (810) 36195-2.29 36196 36197> <SOL_classification> (810) 36198(B) medium 36199 36200> <smiles> (810) 36201O=C(O)COc(ccc(c1)Cl)c1 36202 36203$$$$ 36204Chloramben_Methyl_Ester 36205 RDKit 2D 36206 36207 13 13 0 0 0 0 0 0 0 0999 V2000 36208 3.6375 -0.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36209 2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36210 2.5951 -3.0039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36211 3.6331 -3.6060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36212 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36213 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36214 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36215 0.0000 2.7000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 36216 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36217 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36218 -2.3383 -1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 36219 2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 36220 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36221 1 2 2 0 36222 2 3 1 0 36223 3 4 1 0 36224 2 5 1 0 36225 5 6 2 0 36226 6 7 1 0 36227 7 8 1 0 36228 7 9 2 0 36229 9 10 1 0 36230 10 11 1 0 36231 6 12 1 0 36232 5 13 1 0 36233 13 10 2 0 36234M END 36235> <ID> (811) 362361026 36237 36238> <NAME> (811) 36239Chloramben_Methyl_Ester 36240 36241> <SOL> (811) 36242-3.26 36243 36244> <SOL_classification> (811) 36245(A) low 36246 36247> <smiles> (811) 36248O=C(OC)c(c(c(N)cc1Cl)Cl)c1 36249 36250$$$$ 36251Cyclohexanol_Acetate 36252 RDKit 2D 36253 36254 10 10 0 0 0 0 0 0 0 0999 V2000 36255 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36256 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36257 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36258 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36259 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36260 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36261 0.0031 -3.0008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36262 1.3039 -3.7494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36263 1.3064 -4.9494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36264 2.3421 -3.1476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36265 1 2 1 0 36266 2 3 1 0 36267 3 4 1 0 36268 4 5 1 0 36269 5 6 1 0 36270 6 1 1 0 36271 6 7 1 0 36272 7 8 1 0 36273 8 9 2 0 36274 8 10 1 0 36275M END 36276> <ID> (812) 362771027 36278 36279> <NAME> (812) 36280Cyclohexanol_Acetate 36281 36282> <SOL> (812) 36283-1.67 36284 36285> <SOL_classification> (812) 36286(B) medium 36287 36288> <smiles> (812) 36289C1CCCCC1OC(=O)C 36290 36291$$$$ 36292Vanillic_Acid 36293 RDKit 2D 36294 36295 12 12 0 0 0 0 0 0 0 0999 V2000 36296 2.5956 -2.7031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36297 2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36298 3.6375 -0.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36299 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36300 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36301 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36302 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36303 -2.3383 1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36304 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36305 -2.5972 -1.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36306 -2.5955 -2.7031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36307 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36308 1 2 2 0 36309 2 3 1 0 36310 2 4 1 0 36311 4 5 2 0 36312 5 6 1 0 36313 6 7 2 0 36314 7 8 1 0 36315 7 9 1 0 36316 9 10 1 0 36317 10 11 1 0 36318 4 12 1 0 36319 12 9 2 0 36320M END 36321> <ID> (813) 363221029 36323 36324> <NAME> (813) 36325Vanillic_Acid 36326 36327> <SOL> (813) 36328-2.05 36329 36330> <SOL_classification> (813) 36331(B) medium 36332 36333> <smiles> (813) 36334O=C(O)c(ccc(O)c1OC)c1 36335 36336$$$$ 36337Phenol,_4-chloro-3,5-dimethyl- 36338 RDKit 2D 36339 36340 10 10 0 0 0 0 0 0 0 0999 V2000 36341 2.3383 -1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36342 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36343 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36344 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36345 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36346 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36347 -2.3383 -1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36348 -2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 36349 0.0000 2.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36350 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36351 1 2 1 0 36352 2 3 2 0 36353 3 4 1 0 36354 4 5 2 0 36355 5 6 1 0 36356 6 7 1 0 36357 5 8 1 0 36358 4 9 1 0 36359 2 10 1 0 36360 10 6 2 0 36361M END 36362> <ID> (814) 363631030 36364 36365> <NAME> (814) 36366Phenol,_4-chloro-3,5-dimethyl- 36367 36368> <SOL> (814) 36369-2.8 36370 36371> <SOL_classification> (814) 36372(B) medium 36373 36374> <smiles> (814) 36375Oc(cc(c(c1C)Cl)C)c1 36376 36377$$$$ 36378m-Aminoacetophenone 36379 RDKit 2D 36380 36381 10 10 0 0 0 0 0 0 0 0999 V2000 36382 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36383 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36384 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36385 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36386 -2.3383 1.3500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 36387 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36388 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36389 0.0031 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36390 1.0432 -3.5993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36391 -1.0351 -3.6026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36392 1 2 2 0 36393 2 3 1 0 36394 3 4 2 0 36395 4 5 1 0 36396 4 6 1 0 36397 6 7 2 0 36398 7 1 1 0 36399 7 8 1 0 36400 8 9 2 0 36401 8 10 1 0 36402M END 36403> <ID> (815) 364041031 36405 36406> <NAME> (815) 36407m-Aminoacetophenone 36408 36409> <SOL> (815) 36410-1.28 36411 36412> <SOL_classification> (815) 36413(B) medium 36414 36415> <smiles> (815) 36416c1ccc(N)cc1C(=O)C 36417 36418$$$$ 36419p-Aminoacetophenone 36420 RDKit 2D 36421 36422 10 10 0 0 0 0 0 0 0 0999 V2000 36423 2.5956 -2.7031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36424 2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36425 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36426 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36427 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36428 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36429 -2.3383 1.3500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 36430 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36431 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36432 3.6375 -0.9049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36433 1 2 2 0 36434 2 3 1 0 36435 3 4 2 0 36436 4 5 1 0 36437 5 6 2 0 36438 6 7 1 0 36439 6 8 1 0 36440 3 9 1 0 36441 9 8 2 0 36442 2 10 1 0 36443M END 36444> <ID> (816) 364451032 36446 36447> <NAME> (816) 36448p-Aminoacetophenone 36449 36450> <SOL> (816) 36451-1.61 36452 36453> <SOL_classification> (816) 36454(B) medium 36455 36456> <smiles> (816) 36457O=C(c(ccc(N)c1)c1)C 36458 36459$$$$ 364602,3-Xylenol 36461 RDKit 2D 36462 36463 9 9 0 0 0 0 0 0 0 0999 V2000 36464 2.3383 -1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36465 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36466 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36467 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36468 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36469 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36470 0.0000 2.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36471 2.3383 1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36472 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36473 1 2 1 0 36474 2 3 2 0 36475 3 4 1 0 36476 4 5 2 0 36477 5 6 1 0 36478 4 7 1 0 36479 3 8 1 0 36480 2 9 1 0 36481 9 6 2 0 36482M END 36483> <ID> (817) 364841034 36485 36486> <NAME> (817) 364872,3-Xylenol 36488 36489> <SOL> (817) 36490-1.43 36491 36492> <SOL_classification> (817) 36493(B) medium 36494 36495> <smiles> (817) 36496Oc(c(c(cc1)C)C)c1 36497 36498$$$$ 364992,5-Xylenol 36500 RDKit 2D 36501 36502 9 9 0 0 0 0 0 0 0 0999 V2000 36503 2.3383 -1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36504 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36505 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36506 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36507 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36508 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36509 -2.3383 -1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36510 2.3383 1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36511 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36512 1 2 1 0 36513 2 3 2 0 36514 3 4 1 0 36515 4 5 2 0 36516 5 6 1 0 36517 6 7 1 0 36518 3 8 1 0 36519 2 9 1 0 36520 9 6 2 0 36521M END 36522> <ID> (818) 365231035 36524 36525> <NAME> (818) 365262,5-Xylenol 36527 36528> <SOL> (818) 36529-1.54 36530 36531> <SOL_classification> (818) 36532(B) medium 36533 36534> <smiles> (818) 36535Oc(c(ccc1C)C)c1 36536 36537$$$$ 365382,6-Xylenol 36539 RDKit 2D 36540 36541 9 9 0 0 0 0 0 0 0 0999 V2000 36542 2.3383 -1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36543 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36544 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36545 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36546 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36547 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36548 2.3383 1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36549 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36550 0.0000 -2.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36551 1 2 1 0 36552 2 3 2 0 36553 3 4 1 0 36554 4 5 2 0 36555 5 6 1 0 36556 3 7 1 0 36557 2 8 1 0 36558 8 6 2 0 36559 8 9 1 0 36560M END 36561> <ID> (819) 365621036 36563 36564> <NAME> (819) 365652,6-Xylenol 36566 36567> <SOL> (819) 36568-1.31 36569 36570> <SOL_classification> (819) 36571(B) medium 36572 36573> <smiles> (819) 36574Oc(c(ccc1)C)c1C 36575 36576$$$$ 365773,4-Xylenol 36578 RDKit 2D 36579 36580 9 9 0 0 0 0 0 0 0 0999 V2000 36581 2.3383 -1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36582 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36583 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36584 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36585 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36586 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36587 -2.3383 -1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36588 -2.3383 1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36589 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36590 1 2 1 0 36591 2 3 2 0 36592 3 4 1 0 36593 4 5 2 0 36594 5 6 1 0 36595 6 7 1 0 36596 5 8 1 0 36597 2 9 1 0 36598 9 6 2 0 36599M END 36600> <ID> (820) 366011037 36602 36603> <NAME> (820) 366043,4-Xylenol 36605 36606> <SOL> (820) 36607-1.41 36608 36609> <SOL_classification> (820) 36610(B) medium 36611 36612> <smiles> (820) 36613Oc(ccc(c1C)C)c1 36614 36615$$$$ 36616Endothall 36617 RDKit 2D 36618 36619 13 14 0 0 0 0 0 0 0 0999 V2000 36620 1.2313 0.6904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36621 0.0477 0.4929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36622 -0.3728 -0.6310 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36623 -0.9064 1.6493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36624 -0.4903 2.3476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36625 1.0007 2.4712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36626 1.6855 1.4858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36627 1.5120 3.5569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36628 -1.9910 2.8677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36629 -2.3179 4.6507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36630 -3.5214 2.1099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36631 -3.6849 1.5304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36632 -2.3179 2.1545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36633 1 2 2 0 36634 2 3 1 0 36635 2 4 1 0 36636 4 5 1 0 36637 5 6 1 0 36638 6 7 2 0 36639 6 8 1 0 36640 5 9 1 0 36641 9 10 1 0 36642 9 11 1 0 36643 11 12 1 0 36644 4 13 1 0 36645 13 10 1 0 36646 13 12 1 0 36647M END 36648> <ID> (821) 366491039 36650 36651> <NAME> (821) 36652Endothall 36653 36654> <SOL> (821) 36655-0.27 36656 36657> <SOL_classification> (821) 36658(C) high 36659 36660> <smiles> (821) 36661O=C(O)C(C(C(=O)O)C(O1)CC2)C12 36662 36663$$$$ 36664N,N-Diallyldichloroacetamide 36665 RDKit 2D 36666 36667 12 11 0 0 0 0 0 0 0 0999 V2000 36668 2.8649 2.8526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36669 3.9031 2.2508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36670 3.9000 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 36671 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36672 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36673 0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36674 5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36675 6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36676 7.5394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36677 5.2039 2.9994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36678 5.2063 4.1994 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 36679 6.2421 2.3976 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 36680 1 2 2 0 36681 2 3 1 0 36682 3 4 1 0 36683 4 5 1 0 36684 5 6 2 0 36685 3 7 1 0 36686 7 8 1 0 36687 8 9 2 0 36688 2 10 1 0 36689 10 11 1 0 36690 10 12 1 0 36691M END 36692> <ID> (822) 366931040 36694 36695> <NAME> (822) 36696N,N-Diallyldichloroacetamide 36697 36698> <SOL> (822) 36699-1.62 36700 36701> <SOL_classification> (822) 36702(B) medium 36703 36704> <smiles> (822) 36705O=C(N(CC=C)CC=C)C(Cl)Cl 36706 36707$$$$ 36708Chloralose 36709 RDKit 2D 36710 36711 17 18 0 0 0 0 0 0 0 0999 V2000 36712 -1.7333 0.7457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36713 -0.2419 0.7054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36714 0.9876 1.5922 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36715 2.1968 0.6852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36716 1.7333 -0.7256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36717 2.4305 -1.7022 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36718 3.6269 1.1328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36719 4.5095 0.3198 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36720 3.9559 2.5971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36721 5.1012 2.9553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36722 0.2217 -0.7054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36723 -0.9876 -1.5720 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36724 -2.1968 -0.7054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36725 -3.6167 -1.1834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36726 -4.5175 -0.3906 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 36727 -3.8532 -2.3599 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 36728 -4.7537 -1.5670 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 36729 1 2 1 0 36730 2 3 1 0 36731 3 4 1 0 36732 4 5 1 0 36733 5 6 1 0 36734 4 7 1 0 36735 7 8 1 0 36736 7 9 1 0 36737 9 10 1 0 36738 2 11 1 0 36739 11 5 1 0 36740 11 12 1 0 36741 1 13 1 0 36742 13 12 1 0 36743 13 14 1 0 36744 14 15 1 0 36745 14 16 1 0 36746 14 17 1 0 36747M END 36748> <ID> (823) 367491041 36750 36751> <NAME> (823) 36752Chloralose 36753 36754> <SOL> (823) 36755-1.84 36756 36757> <SOL_classification> (823) 36758(B) medium 36759 36760> <smiles> (823) 36761O(C(OC(C1O)C(O)CO)C1O2)C2C(Cl)(Cl)Cl 36762 36763$$$$ 36764Phenylethanolamine 36765 RDKit 2D 36766 36767 10 10 0 0 0 0 0 0 0 0999 V2000 36768 3.6375 -0.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36769 2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36770 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36771 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36772 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36773 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36774 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36775 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36776 2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36777 3.6331 -3.6060 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 36778 1 2 1 0 36779 2 3 1 0 36780 3 4 2 0 36781 4 5 1 0 36782 5 6 2 0 36783 6 7 1 0 36784 3 8 1 0 36785 8 7 2 0 36786 2 9 1 0 36787 9 10 1 0 36788M END 36789> <ID> (824) 367901042 36791 36792> <NAME> (824) 36793Phenylethanolamine 36794 36795> <SOL> (824) 36796-0.48 36797 36798> <SOL_classification> (824) 36799(C) high 36800 36801> <smiles> (824) 36802OC(c(cccc1)c1)CN 36803 36804$$$$ 368052-Chloroallyl_Diethyldithiocarbamate 36806 RDKit 2D 36807 36808 12 11 0 0 0 0 0 0 0 0999 V2000 36809 0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36810 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36811 2.6000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 36812 2.5969 -1.5008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36813 1.5568 -2.0994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36814 3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36815 3.9000 1.9500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 36816 5.2000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 36817 6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36818 7.7999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36819 7.7999 -1.2000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 36820 8.8394 0.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36821 1 2 1 0 36822 2 3 1 0 36823 3 4 1 0 36824 4 5 1 0 36825 3 6 1 0 36826 6 7 2 0 36827 6 8 1 0 36828 8 9 1 0 36829 9 10 1 0 36830 10 11 1 0 36831 10 12 2 0 36832M END 36833> <ID> (825) 368341044 36835 36836> <NAME> (825) 368372-Chloroallyl_Diethyldithiocarbamate 36838 36839> <SOL> (825) 36840-3.39 36841 36842> <SOL_classification> (825) 36843(A) low 36844 36845> <smiles> (825) 36846CCN(CC)C(=S)SCC(Cl)=C 36847 36848$$$$ 368492,4-Octadione 36850 RDKit 2D 36851 36852 10 9 0 0 0 0 0 0 0 0999 V2000 36853 0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36854 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36855 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36856 3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36857 5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36858 5.2000 -1.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36859 6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36860 7.7999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36861 8.8394 0.5997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36862 7.7999 -1.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36863 1 2 1 0 36864 2 3 1 0 36865 3 4 1 0 36866 4 5 1 0 36867 5 6 2 0 36868 5 7 1 0 36869 7 8 1 0 36870 8 9 2 0 36871 8 10 1 0 36872M END 36873> <ID> (826) 368741045 36875 36876> <NAME> (826) 368772,4-Octadione 36878 36879> <SOL> (826) 36880-1.56 36881 36882> <SOL_classification> (826) 36883(B) medium 36884 36885> <smiles> (826) 36886CCCCC(=O)CC(=O)C 36887 36888$$$$ 368893-Propyl-2,4-pentadione 36890 RDKit 2D 36891 36892 10 9 0 0 0 0 0 0 0 0999 V2000 36893 1.3000 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36894 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36895 0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36896 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36897 3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36898 5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36899 6.2394 0.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36900 2.6031 -1.5008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36901 3.6432 -2.0994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36902 1.5649 -2.1026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36903 1 2 1 0 36904 2 3 2 0 36905 2 4 1 0 36906 4 5 1 0 36907 5 6 1 0 36908 6 7 1 0 36909 4 8 1 0 36910 8 9 2 0 36911 8 10 1 0 36912M END 36913> <ID> (827) 369141046 36915 36916> <NAME> (827) 369173-Propyl-2,4-pentadione 36918 36919> <SOL> (827) 36920-0.88 36921 36922> <SOL_classification> (827) 36923(C) high 36924 36925> <smiles> (827) 36926CC(=O)C(CCC)C(=O)C 36927 36928$$$$ 369295,5-Dimethyl-2,4-hexadione 36930 RDKit 2D 36931 36932 10 9 0 0 0 0 0 0 0 0999 V2000 36933 0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36934 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36935 1.3000 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36936 0.2609 1.3502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36937 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36938 2.6000 -1.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36939 3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36940 5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36941 6.2394 0.5997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36942 5.2000 -1.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36943 1 2 1 0 36944 2 3 1 0 36945 2 4 1 0 36946 2 5 1 0 36947 5 6 2 0 36948 5 7 1 0 36949 7 8 1 0 36950 8 9 2 0 36951 8 10 1 0 36952M END 36953> <ID> (828) 369541047 36955 36956> <NAME> (828) 369575,5-Dimethyl-2,4-hexadione 36958 36959> <SOL> (828) 36960-1.63 36961 36962> <SOL_classification> (828) 36963(B) medium 36964 36965> <smiles> (828) 36966CC(C)(C)C(=O)CC(=O)C 36967 36968$$$$ 36969Pelletierine 36970 RDKit 2D 36971 36972 10 10 0 0 0 0 0 0 0 0999 V2000 36973 1.2990 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 36974 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36975 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36976 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36977 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36978 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36979 0.0031 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36980 1.3039 -3.7494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36981 1.3064 -4.9494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36982 2.3421 -3.1476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36983 1 2 1 0 36984 2 3 1 0 36985 3 4 1 0 36986 4 5 1 0 36987 5 6 1 0 36988 6 1 1 0 36989 6 7 1 0 36990 7 8 1 0 36991 8 9 2 0 36992 8 10 1 0 36993M END 36994> <ID> (829) 369951049 36996 36997> <NAME> (829) 36998Pelletierine 36999 37000> <SOL> (829) 37001-0.45 37002 37003> <SOL_classification> (829) 37004(C) high 37005 37006> <smiles> (829) 37007N1CCCCC1CC(=O)C 37008 37009$$$$ 37010Isocarbamid 37011 RDKit 2D 37012 37013 13 13 0 0 0 0 0 0 0 0999 V2000 37014 1.4553 -2.0031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 37015 0.7500 -1.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37016 1.2135 0.3943 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 37017 0.0000 1.2760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37018 -1.2135 0.3943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37019 -0.7500 -1.0323 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 37020 -1.6332 -2.2426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37021 -1.1470 -3.3397 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 37022 -3.1255 -2.0835 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 37023 -4.0102 -3.2959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37024 -5.5026 -3.1369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37025 -6.2099 -4.1062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37026 -5.9887 -2.0398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37027 1 2 2 0 37028 2 3 1 0 37029 3 4 1 0 37030 4 5 1 0 37031 5 6 1 0 37032 6 2 1 0 37033 6 7 1 0 37034 7 8 2 0 37035 7 9 1 0 37036 9 10 1 0 37037 10 11 1 0 37038 11 12 1 0 37039 11 13 1 0 37040M END 37041> <ID> (830) 370421050 37043 37044> <NAME> (830) 37045Isocarbamid 37046 37047> <SOL> (830) 37048-2.15 37049 37050> <SOL_classification> (830) 37051(B) medium 37052 37053> <smiles> (830) 37054O=C1NCCN1C(=O)NCC(C)C 37055 37056$$$$ 370571,1,3-Trimethylcyclopentane 37058 RDKit 2D 37059 37060 8 8 0 0 0 0 0 0 0 0999 V2000 37061 1.9414 -0.8890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37062 0.7500 -1.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37063 0.2457 -2.1212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37064 1.2135 0.3943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37065 0.0000 1.2760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37066 0.0000 2.4760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37067 -1.2135 0.3943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37068 -0.7500 -1.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37069 1 2 1 0 37070 2 3 1 0 37071 2 4 1 0 37072 4 5 1 0 37073 5 6 1 0 37074 5 7 1 0 37075 7 8 1 0 37076 8 2 1 0 37077M END 37078> <ID> (831) 370791051 37080 37081> <NAME> (831) 370821,1,3-Trimethylcyclopentane 37083 37084> <SOL> (831) 37085-4.48 37086 37087> <SOL_classification> (831) 37088(A) low 37089 37090> <smiles> (831) 37091CC1(C)CC(C)CC1 37092 37093$$$$ 370941,4-Dimethylcyclohexane 37095 RDKit 2D 37096 37097 8 8 0 0 0 0 0 0 0 0999 V2000 37098 2.3383 -1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37099 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37100 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37101 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37102 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37103 -2.3383 1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37104 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37105 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37106 1 2 1 0 37107 2 3 1 0 37108 3 4 1 0 37109 4 5 1 0 37110 5 6 1 0 37111 5 7 1 0 37112 7 8 1 0 37113 8 2 1 0 37114M END 37115> <ID> (832) 371161052 37117 37118> <NAME> (832) 371191,4-Dimethylcyclohexane 37120 37121> <SOL> (832) 37122-4.47 37123 37124> <SOL_classification> (832) 37125(A) low 37126 37127> <smiles> (832) 37128CC1CCC(C)CC1 37129 37130$$$$ 37131n-Propylcyclopentane 37132 RDKit 2D 37133 37134 8 8 0 0 0 0 0 0 0 0999 V2000 37135 0.7500 -1.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37136 1.2135 0.3943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37137 2.6375 0.8603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37138 2.9474 2.3287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37139 4.0879 2.7019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37140 0.0000 1.2760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37141 -1.2135 0.3943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37142 -0.7500 -1.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37143 1 2 1 0 37144 2 3 1 0 37145 3 4 1 0 37146 4 5 1 0 37147 2 6 1 0 37148 6 7 1 0 37149 7 8 1 0 37150 8 1 1 0 37151M END 37152> <ID> (833) 371531054 37154 37155> <NAME> (833) 37156n-Propylcyclopentane 37157 37158> <SOL> (833) 37159-4.74 37160 37161> <SOL_classification> (833) 37162(A) low 37163 37164> <smiles> (833) 37165C1C(CCC)CCC1 37166 37167$$$$ 37168trans-1,2-Dimethylcyclohexane 37169 RDKit 2D 37170 37171 8 8 0 0 0 0 0 0 0 0999 V2000 37172 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37173 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37174 2.3383 1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37175 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37176 0.0000 2.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37177 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37178 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37179 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37180 1 2 1 0 37181 2 3 1 0 37182 2 4 1 0 37183 4 5 1 0 37184 4 6 1 0 37185 6 7 1 0 37186 7 8 1 0 37187 8 1 1 0 37188M END 37189> <ID> (834) 371901055 37191 37192> <NAME> (834) 37193trans-1,2-Dimethylcyclohexane 37194 37195> <SOL> (834) 37196-4.33 37197 37198> <SOL_classification> (834) 37199(A) low 37200 37201> <smiles> (834) 37202C1C(C)C(C)CCC1 37203 37204$$$$ 37205n-Heptyl_Carbamate 37206 RDKit 2D 37207 37208 11 10 0 0 0 0 0 0 0 0999 V2000 37209 1.3000 1.9500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 37210 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37211 0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 37212 2.6000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 37213 3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37214 5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37215 6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37216 7.7999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37217 9.0999 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37218 10.3999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37219 11.4393 0.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37220 1 2 1 0 37221 2 3 2 0 37222 2 4 1 0 37223 4 5 1 0 37224 5 6 1 0 37225 6 7 1 0 37226 7 8 1 0 37227 8 9 1 0 37228 9 10 1 0 37229 10 11 1 0 37230M END 37231> <ID> (835) 372321056 37233 37234> <NAME> (835) 37235n-Heptyl_Carbamate 37236 37237> <SOL> (835) 37238-2.62 37239 37240> <SOL_classification> (835) 37241(B) medium 37242 37243> <smiles> (835) 37244NC(=O)OCCCCCCC 37245 37246$$$$ 372472-Ethyl-1,3-hexanediol 37248 RDKit 2D 37249 37250 10 9 0 0 0 0 0 0 0 0999 V2000 37251 0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37252 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37253 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37254 3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37255 3.9000 1.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 37256 5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37257 5.2030 -1.5008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37258 6.2431 -2.0994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37259 6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37260 7.5394 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 37261 1 2 1 0 37262 2 3 1 0 37263 3 4 1 0 37264 4 5 1 0 37265 4 6 1 0 37266 6 7 1 0 37267 7 8 1 0 37268 6 9 1 0 37269 9 10 1 0 37270M END 37271> <ID> (836) 372721057 37273 37274> <NAME> (836) 372752-Ethyl-1,3-hexanediol 37276 37277> <SOL> (836) 37278-0.54 37279 37280> <SOL_classification> (836) 37281(C) high 37282 37283> <smiles> (836) 37284CCCC(O)C(CC)CO 37285 37286$$$$ 37287Methazole 37288 RDKit 2D 37289 37290 16 17 0 0 0 0 0 0 0 0999 V2000 37291 6.1467 -1.8742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37292 4.9531 -1.9978 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 37293 4.2010 -3.2956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37294 4.6873 -4.3927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 37295 2.7343 -2.9815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 37296 2.5987 -1.5004 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 37297 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37298 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37299 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37300 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37301 -2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 37302 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37303 -2.3383 -1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 37304 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37305 3.9511 -0.8815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37306 4.1955 0.2934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 37307 1 2 1 0 37308 2 3 1 0 37309 3 4 2 0 37310 3 5 1 0 37311 5 6 1 0 37312 6 7 1 0 37313 7 8 2 0 37314 8 9 1 0 37315 9 10 2 0 37316 10 11 1 0 37317 10 12 1 0 37318 12 13 1 0 37319 12 14 2 0 37320 14 7 1 0 37321 6 15 1 0 37322 15 2 1 0 37323 15 16 2 0 37324M END 37325> <ID> (837) 373261059 37327 37328> <NAME> (837) 37329Methazole 37330 37331> <SOL> (837) 37332-2.82 37333 37334> <SOL_classification> (837) 37335(B) medium 37336 37337> <smiles> (837) 37338CN2C(=O)ON(c1ccc(Cl)c(Cl)c1)C2=O 37339 37340$$$$ 37341Tricyclazole 37342 RDKit 2D 37343 37344 13 15 0 0 0 0 0 0 0 0999 V2000 37345 -1.8591 2.6716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37346 -2.2225 1.5280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37347 -3.6810 1.1807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37348 -4.1672 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37349 -3.1485 -1.3659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37350 -1.6669 -1.0186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37351 -0.4399 -1.9215 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 37352 0.7408 -1.0186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37353 2.2688 -1.0186 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 37354 2.7318 0.3704 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 37355 1.5048 1.2733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37356 0.3010 0.3704 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 37357 -1.2039 0.3704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37358 1 2 1 0 37359 2 3 2 0 37360 3 4 1 0 37361 4 5 2 0 37362 5 6 1 0 37363 6 7 1 0 37364 7 8 1 0 37365 8 9 2 0 37366 9 10 1 0 37367 10 11 2 0 37368 11 12 1 0 37369 12 8 1 0 37370 12 13 1 0 37371 13 2 1 0 37372 13 6 2 0 37373M END 37374> <ID> (838) 373751060 37376 37377> <NAME> (838) 37378Tricyclazole 37379 37380> <SOL> (838) 37381-2.07 37382 37383> <SOL_classification> (838) 37384(B) medium 37385 37386> <smiles> (838) 37387Cc1cccc2sc3nncn3c12 37388 37389$$$$ 37390Dichlorprop 37391 RDKit 2D 37392 37393 14 14 0 0 0 0 0 0 0 0999 V2000 37394 3.8916 -4.9570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 37395 3.8933 -3.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37396 4.9336 -3.1588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 37397 2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37398 2.5973 -1.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 37399 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37400 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37401 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37402 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37403 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37404 -2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 37405 2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 37406 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37407 1.5548 -3.6021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37408 1 2 2 0 37409 2 3 1 0 37410 2 4 1 0 37411 4 5 1 0 37412 5 6 1 0 37413 6 7 2 0 37414 7 8 1 0 37415 8 9 2 0 37416 9 10 1 0 37417 9 11 1 0 37418 7 12 1 0 37419 6 13 1 0 37420 13 10 2 0 37421 4 14 1 0 37422M END 37423> <ID> (839) 374241061 37425 37426> <NAME> (839) 37427Dichlorprop 37428 37429> <SOL> (839) 37430-2.45 37431 37432> <SOL_classification> (839) 37433(B) medium 37434 37435> <smiles> (839) 37436O=C(O)C(Oc(c(cc(c1)Cl)Cl)c1)C 37437 37438$$$$ 37439Atropic_Acid 37440 RDKit 2D 37441 37442 11 11 0 0 0 0 0 0 0 0999 V2000 37443 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37444 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37445 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37446 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37447 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37448 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37449 0.0031 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37450 -1.0351 -3.6026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37451 1.3039 -3.7494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37452 1.3064 -4.9494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 37453 2.3421 -3.1476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 37454 1 2 2 0 37455 2 3 1 0 37456 3 4 2 0 37457 4 5 1 0 37458 5 6 2 0 37459 6 1 1 0 37460 6 7 1 0 37461 7 8 2 0 37462 7 9 1 0 37463 9 10 2 0 37464 9 11 1 0 37465M END 37466> <ID> (840) 374671062 37468 37469> <NAME> (840) 37470Atropic_Acid 37471 37472> <SOL> (840) 37473-2.06 37474 37475> <SOL_classification> (840) 37476(B) medium 37477 37478> <smiles> (840) 37479c1ccccc1C(=C)C(=O)O 37480 37481$$$$ 37482(4-Chloro-2-methylphenoxy)acetic_Acid 37483 RDKit 2D 37484 37485 13 13 0 0 0 0 0 0 0 0999 V2000 37486 3.8916 -4.9570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 37487 3.8933 -3.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37488 4.9336 -3.1588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 37489 2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37490 2.5973 -1.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 37491 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37492 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37493 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37494 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37495 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37496 -2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 37497 2.3383 1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37498 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37499 1 2 2 0 37500 2 3 1 0 37501 2 4 1 0 37502 4 5 1 0 37503 5 6 1 0 37504 6 7 2 0 37505 7 8 1 0 37506 8 9 2 0 37507 9 10 1 0 37508 9 11 1 0 37509 7 12 1 0 37510 6 13 1 0 37511 13 10 2 0 37512M END 37513> <ID> (841) 375141064 37515 37516> <NAME> (841) 37517(4-Chloro-2-methylphenoxy)acetic_Acid 37518 37519> <SOL> (841) 37520-2.23 37521 37522> <SOL_classification> (841) 37523(B) medium 37524 37525> <smiles> (841) 37526O=C(O)COc(c(cc(c1)Cl)C)c1 37527 37528$$$$ 375293,5-Diiodotyrosine 37530 RDKit 2D 37531 37532 15 15 0 0 0 0 0 0 0 0999 V2000 37533 3.8916 -4.9570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 37534 3.8933 -3.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37535 2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37536 2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37537 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37538 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37539 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37540 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37541 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37542 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37543 -2.3383 -1.3500 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 37544 -2.3383 1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 37545 0.0000 2.7000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 37546 1.5548 -3.6021 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 37547 4.9336 -3.1588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 37548 1 2 2 0 37549 2 3 1 0 37550 3 4 1 0 37551 4 5 1 0 37552 5 6 2 0 37553 6 7 1 0 37554 7 8 2 0 37555 8 9 1 0 37556 9 10 2 0 37557 10 5 1 0 37558 9 11 1 0 37559 8 12 1 0 37560 7 13 1 0 37561 3 14 1 0 37562 2 15 1 0 37563M END 37564> <ID> (842) 375651065 37566 37567> <NAME> (842) 375683,5-Diiodotyrosine 37569 37570> <SOL> (842) 37571-2.86 37572 37573> <SOL_classification> (842) 37574(B) medium 37575 37576> <smiles> (842) 37577O=C(C(Cc1cc(c(c(c1)I)O)I)N)O 37578 37579$$$$ 37580Hydrocinnamic_Acid 37581 RDKit 2D 37582 37583 11 11 0 0 0 0 0 0 0 0999 V2000 37584 3.8916 -4.9570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 37585 3.8933 -3.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37586 4.9336 -3.1588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 37587 2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37588 2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37589 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37590 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37591 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37592 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37593 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37594 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37595 1 2 2 0 37596 2 3 1 0 37597 2 4 1 0 37598 4 5 1 0 37599 5 6 1 0 37600 6 7 2 0 37601 7 8 1 0 37602 8 9 2 0 37603 9 10 1 0 37604 6 11 1 0 37605 11 10 2 0 37606M END 37607> <ID> (843) 376081066 37609 37610> <NAME> (843) 37611Hydrocinnamic_Acid 37612 37613> <SOL> (843) 37614-1.41 37615 37616> <SOL_classification> (843) 37617(B) medium 37618 37619> <smiles> (843) 37620O=C(O)CCc(cccc1)c1 37621 37622$$$$ 37623dl-Tropic_Acid 37624 RDKit 2D 37625 37626 12 12 0 0 0 0 0 0 0 0999 V2000 37627 4.9372 -1.3609 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 37628 3.8999 -0.7576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37629 2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37630 2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37631 1.5548 -3.6021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 37632 3.6331 -3.6060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 37633 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37634 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37635 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37636 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37637 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37638 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37639 1 2 1 0 37640 2 3 1 0 37641 3 4 1 0 37642 4 5 1 0 37643 4 6 2 0 37644 3 7 1 0 37645 7 8 2 0 37646 8 9 1 0 37647 9 10 2 0 37648 10 11 1 0 37649 11 12 2 0 37650 12 7 1 0 37651M END 37652> <ID> (844) 376531067 37654 37655> <NAME> (844) 37656dl-Tropic_Acid 37657 37658> <SOL> (844) 37659-0.93 37660 37661> <SOL_classification> (844) 37662(C) high 37663 37664> <smiles> (844) 37665OCC(C(O)=O)c1ccccc1 37666 37667$$$$ 37668p-Aminopropiophenone 37669 RDKit 2D 37670 37671 11 11 0 0 0 0 0 0 0 0999 V2000 37672 3.6375 -0.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 37673 2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37674 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37675 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37676 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37677 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37678 -2.3383 1.3500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 37679 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37680 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37681 2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37682 3.6331 -3.6060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37683 1 2 2 0 37684 2 3 1 0 37685 3 4 2 0 37686 4 5 1 0 37687 5 6 2 0 37688 6 7 1 0 37689 6 8 1 0 37690 3 9 1 0 37691 9 8 2 0 37692 2 10 1 0 37693 10 11 1 0 37694M END 37695> <ID> (845) 376961069 37697 37698> <NAME> (845) 37699p-Aminopropiophenone 37700 37701> <SOL> (845) 37702-2.63 37703 37704> <SOL_classification> (845) 37705(B) medium 37706 37707> <smiles> (845) 37708O=C(c(ccc(N)c1)c1)CC 37709 37710$$$$ 37711Propionanilide 37712 RDKit 2D 37713 37714 11 11 0 0 0 0 0 0 0 0999 V2000 37715 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37716 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37717 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37718 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37719 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37720 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37721 0.0031 -3.0008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 37722 1.3039 -3.7494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37723 2.3421 -3.1476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 37724 1.3070 -5.2502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37725 2.3471 -5.8487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37726 1 2 2 0 37727 2 3 1 0 37728 3 4 2 0 37729 4 5 1 0 37730 5 6 2 0 37731 6 1 1 0 37732 6 7 1 0 37733 7 8 1 0 37734 8 9 2 0 37735 8 10 1 0 37736 10 11 1 0 37737M END 37738> <ID> (846) 377391070 37740 37741> <NAME> (846) 37742Propionanilide 37743 37744> <SOL> (846) 37745-1.92 37746 37747> <SOL_classification> (846) 37748(B) medium 37749 37750> <smiles> (846) 37751c1ccccc1NC(=O)CC 37752 37753$$$$ 37754m-Tolyl_Methylcarbamate 37755 RDKit 2D 37756 37757 12 12 0 0 0 0 0 0 0 0999 V2000 37758 1.5548 -3.6021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 37759 2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37760 2.5973 -1.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 37761 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37762 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37763 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37764 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37765 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37766 -2.3383 -1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37767 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37768 3.8933 -3.7570 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 37769 3.8916 -4.9570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37770 1 2 2 0 37771 2 3 1 0 37772 3 4 1 0 37773 4 5 2 0 37774 5 6 1 0 37775 6 7 2 0 37776 7 8 1 0 37777 8 9 1 0 37778 4 10 1 0 37779 10 8 2 0 37780 2 11 1 0 37781 11 12 1 0 37782M END 37783> <ID> (847) 377841071 37785 37786> <NAME> (847) 37787m-Tolyl_Methylcarbamate 37788 37789> <SOL> (847) 37790-1.8 37791 37792> <SOL_classification> (847) 37793(B) medium 37794 37795> <smiles> (847) 37796O=C(Oc(cccc1C)c1)NC 37797 37798$$$$ 37799Levodopa 37800 RDKit 2D 37801 37802 14 14 0 0 0 0 0 0 0 0999 V2000 37803 3.8916 -4.9570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 37804 3.8933 -3.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37805 4.9336 -3.1588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 37806 2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37807 1.5548 -3.6021 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 37808 2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37809 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37810 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37811 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37812 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37813 -2.3383 1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 37814 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37815 -2.3383 -1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 37816 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37817 1 2 2 0 37818 2 3 1 0 37819 2 4 1 0 37820 4 5 1 0 37821 4 6 1 0 37822 6 7 1 0 37823 7 8 2 0 37824 8 9 1 0 37825 9 10 2 0 37826 10 11 1 0 37827 10 12 1 0 37828 12 13 1 0 37829 7 14 1 0 37830 14 12 2 0 37831M END 37832> <ID> (848) 378331072 37834 37835> <NAME> (848) 37836Levodopa 37837 37838> <SOL> (848) 37839-1.6 37840 37841> <SOL_classification> (848) 37842(B) medium 37843 37844> <smiles> (848) 37845O=C(O)C(N)Cc(ccc(O)c1O)c1 37846 37847$$$$ 37848l-Camphoronic_Acid 37849 RDKit 2D 37850 37851 15 14 0 0 0 0 0 0 0 0999 V2000 37852 1.3000 1.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 37853 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37854 0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 37855 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37856 3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37857 2.8608 1.3502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37858 3.9000 2.2507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37859 4.9388 2.8514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 37860 2.8605 2.8504 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 37861 5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37862 5.2000 -1.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37863 6.2391 -0.6002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37864 6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37865 7.5394 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 37866 6.5000 1.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 37867 1 2 1 0 37868 2 3 2 0 37869 2 4 1 0 37870 4 5 1 0 37871 5 6 1 0 37872 5 7 1 0 37873 7 8 2 0 37874 7 9 1 0 37875 5 10 1 0 37876 10 11 1 0 37877 10 12 1 0 37878 10 13 1 0 37879 13 14 2 0 37880 13 15 1 0 37881M END 37882> <ID> (849) 378831074 37884 37885> <NAME> (849) 37886l-Camphoronic_Acid 37887 37888> <SOL> (849) 37889-0.29 37890 37891> <SOL_classification> (849) 37892(C) high 37893 37894> <smiles> (849) 37895OC(=O)CC(C)(C(=O)O)C(C)(C)C(=O)O 37896 37897$$$$ 37898Ecgonine 37899 RDKit 2D 37900 37901 13 14 0 0 0 0 0 0 0 0999 V2000 37902 -2.9059 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37903 -1.5915 0.5722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37904 -1.0551 3.3082 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 37905 -1.0551 4.5082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37906 -0.4292 -0.1073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37907 0.7421 0.0626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37908 1.7500 -0.5887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 37909 0.4113 1.2071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37910 1.5819 2.1379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37911 2.6984 1.6979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 37912 1.4051 3.3248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 37913 -0.7689 1.8776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37914 -2.2889 1.3322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37915 1 2 1 0 37916 2 3 1 0 37917 3 4 1 0 37918 2 5 1 0 37919 5 6 1 0 37920 6 7 1 0 37921 6 8 1 0 37922 8 9 1 0 37923 9 10 2 0 37924 9 11 1 0 37925 8 12 1 0 37926 12 3 1 0 37927 12 13 1 0 37928 13 1 1 0 37929M END 37930> <ID> (850) 379311075 37932 37933> <NAME> (850) 37934Ecgonine 37935 37936> <SOL> (850) 37937-0.02 37938 37939> <SOL_classification> (850) 37940(C) high 37941 37942> <smiles> (850) 37943C1C(N2C)CC(O)C(C(=O)O)C2C1 37944 37945$$$$ 37946Azelaic_Acid 37947 RDKit 2D 37948 37949 13 12 0 0 0 0 0 0 0 0999 V2000 37950 0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 37951 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37952 1.3000 1.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 37953 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37954 3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37955 5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37956 6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37957 7.7999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37958 9.0999 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37959 10.3999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37960 11.6999 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37961 12.7393 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 37962 11.6999 1.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 37963 1 2 2 0 37964 2 3 1 0 37965 2 4 1 0 37966 4 5 1 0 37967 5 6 1 0 37968 6 7 1 0 37969 7 8 1 0 37970 8 9 1 0 37971 9 10 1 0 37972 10 11 1 0 37973 11 12 2 0 37974 11 13 1 0 37975M END 37976> <ID> (851) 379771076 37978 37979> <NAME> (851) 37980Azelaic_Acid 37981 37982> <SOL> (851) 37983-1.89 37984 37985> <SOL_classification> (851) 37986(B) medium 37987 37988> <smiles> (851) 37989O=C(O)CCCCCCCC(=O)O 37990 37991$$$$ 37992Thiofanox 37993 RDKit 2D 37994 37995 14 13 0 0 0 0 0 0 0 0999 V2000 37996 7.7999 -1.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 37997 7.7999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37998 6.5000 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 37999 5.2000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 38000 3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38001 3.8969 2.2508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38002 2.8568 2.8494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38003 3.8950 3.4508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38004 4.9351 2.8526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38005 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38006 1.3000 0.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 38007 0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38008 9.0999 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 38009 10.1394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38010 1 2 2 0 38011 2 3 1 0 38012 3 4 1 0 38013 4 5 2 3 38014 5 6 1 0 38015 6 7 1 0 38016 6 8 1 0 38017 6 9 1 0 38018 5 10 1 0 38019 10 11 1 0 38020 11 12 1 0 38021 2 13 1 0 38022 13 14 1 0 38023M END 38024> <ID> (852) 380251077 38026 38027> <NAME> (852) 38028Thiofanox 38029 38030> <SOL> (852) 38031-1.62 38032 38033> <SOL_classification> (852) 38034(B) medium 38035 38036> <smiles> (852) 38037O=C(ON=C(C(C)(C)C)CSC)NC 38038 38039$$$$ 38040n-Octyl_Carbamate 38041 RDKit 2D 38042 38043 12 11 0 0 0 0 0 0 0 0999 V2000 38044 0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38045 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38046 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38047 3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38048 5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38049 6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38050 7.7999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38051 9.0999 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38052 10.3999 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38053 11.6999 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38054 12.7393 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38055 11.6999 1.9500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 38056 1 2 1 0 38057 2 3 1 0 38058 3 4 1 0 38059 4 5 1 0 38060 5 6 1 0 38061 6 7 1 0 38062 7 8 1 0 38063 8 9 1 0 38064 9 10 1 0 38065 10 11 2 0 38066 10 12 1 0 38067M END 38068> <ID> (853) 380691079 38070 38071> <NAME> (853) 38072n-Octyl_Carbamate 38073 38074> <SOL> (853) 38075-3.3 38076 38077> <SOL_classification> (853) 38078(A) low 38079 38080> <smiles> (853) 38081CCCCCCCCOC(=O)N 38082 38083$$$$ 38084Chlordene 38085 RDKit 2D 38086 38087 16 18 0 0 0 0 0 0 0 0999 V2000 38088 -2.6522 0.1786 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 38089 -1.4900 -0.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38090 -2.0200 -0.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38091 -2.9501 -1.7482 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 38092 -0.2800 -0.3300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38093 -0.9384 -1.3333 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 38094 -0.1100 1.9100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38095 0.7769 2.7184 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 38096 -1.2361 2.3246 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 38097 1.1100 -0.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38098 1.9300 -1.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38099 3.0300 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38100 2.8900 -0.3900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38101 1.6000 -0.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38102 0.1700 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38103 0.8859 1.4631 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 38104 1 2 1 0 38105 2 3 2 3 38106 3 4 1 0 38107 3 5 1 0 38108 5 6 1 0 38109 5 7 1 0 38110 7 8 1 0 38111 7 9 1 0 38112 5 10 1 0 38113 10 11 1 0 38114 11 12 1 0 38115 12 13 2 3 38116 13 14 1 0 38117 14 10 1 0 38118 14 15 1 0 38119 15 2 1 0 38120 15 7 1 0 38121 15 16 1 0 38122M END 38123> <ID> (854) 381241080 38125 38126> <NAME> (854) 38127Chlordene 38128 38129> <SOL> (854) 38130-5.64 38131 38132> <SOL_classification> (854) 38133(A) low 38134 38135> <smiles> (854) 38136ClC1=C(Cl)C(Cl)(C2(Cl)Cl)C3CC=CC3C12Cl 38137 38138$$$$ 381391-Hydroxychlordene 38140 RDKit 2D 38141 38142 17 19 0 0 0 0 0 0 0 0999 V2000 38143 1.0011 -2.8494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38144 1.6500 -1.8400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38145 2.8100 -1.6100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38146 2.8100 -0.4300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38147 1.7100 -0.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38148 1.3000 -0.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38149 -0.3200 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38150 -1.0900 -0.9204 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 38151 -2.2900 -0.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38152 -1.8000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38153 -2.9233 0.4222 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 38154 0.1000 0.7200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38155 0.7968 1.6969 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 38156 -0.1500 2.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38157 -1.2382 2.7958 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 38158 0.8084 3.0121 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 38159 -2.6915 -1.9308 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 38160 1 2 1 0 38161 2 3 1 0 38162 3 4 2 3 38163 4 5 1 0 38164 5 6 1 0 38165 6 2 1 0 38166 6 7 1 0 38167 7 8 1 0 38168 7 9 1 0 38169 9 10 2 3 38170 10 11 1 0 38171 10 12 1 0 38172 12 5 1 0 38173 12 13 1 0 38174 12 14 1 0 38175 14 7 1 0 38176 14 15 1 0 38177 14 16 1 0 38178 9 17 1 0 38179M END 38180> <ID> (855) 381811081 38182 38183> <NAME> (855) 381841-Hydroxychlordene 38185 38186> <SOL> (855) 38187-5.46 38188 38189> <SOL_classification> (855) 38190(A) low 38191 38192> <smiles> (855) 38193OC1C=CC2C1C3(Cl)C(=C(Cl)C2(Cl)C3(Cl)Cl)Cl 38194 38195$$$$ 38196Brompyrazone 38197 RDKit 2D 38198 38199 15 16 0 0 0 0 0 0 0 0999 V2000 38200 2.3383 -1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38201 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38202 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38203 2.3383 1.3500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 38204 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38205 0.0000 2.7000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 38206 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38207 -1.2990 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 38208 0.0000 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 38209 0.0000 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38210 -1.2978 -3.7529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38211 -1.2955 -5.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38212 0.0048 -6.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38213 1.3026 -5.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38214 1.3002 -3.7488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38215 1 2 2 0 38216 2 3 1 0 38217 3 4 1 0 38218 3 5 2 3 38219 5 6 1 0 38220 5 7 1 0 38221 7 8 2 3 38222 8 9 1 0 38223 9 2 1 0 38224 9 10 1 0 38225 10 11 2 0 38226 11 12 1 0 38227 12 13 2 0 38228 13 14 1 0 38229 14 15 2 0 38230 15 10 1 0 38231M END 38232> <ID> (856) 382331082 38234 38235> <NAME> (856) 38236Brompyrazone 38237 38238> <SOL> (856) 38239-3.12 38240 38241> <SOL_classification> (856) 38242(A) low 38243 38244> <smiles> (856) 38245O=C1C(Br)=C(N)C=NN1c2ccccc2 38246 38247$$$$ 38248Captafol 38249 RDKit 2D 38250 38251 18 19 0 0 0 0 0 0 0 0999 V2000 38252 6.9616 -2.2794 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 38253 6.3513 -1.2462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38254 6.9413 -0.2013 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 38255 4.8506 -1.2602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38256 3.6506 -1.2719 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 38257 4.2606 -2.3052 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 38258 4.0872 0.0320 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 38259 2.5889 0.0182 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 38260 1.7138 1.2033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38261 2.0825 2.3453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38262 0.2917 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38263 -1.0028 1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38264 -2.3155 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38265 -2.3155 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38266 -1.0028 -1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38267 0.2917 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38268 1.7138 -1.2033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38269 2.0907 -2.3426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38270 1 2 1 0 38271 2 3 1 0 38272 2 4 1 0 38273 4 5 1 0 38274 4 6 1 0 38275 4 7 1 0 38276 7 8 1 0 38277 8 9 1 0 38278 9 10 2 0 38279 9 11 1 0 38280 11 12 1 0 38281 12 13 1 0 38282 13 14 2 3 38283 14 15 1 0 38284 15 16 1 0 38285 16 11 1 0 38286 16 17 1 0 38287 17 8 1 0 38288 17 18 2 0 38289M END 38290> <ID> (857) 382911084 38292 38293> <NAME> (857) 38294Captafol 38295 38296> <SOL> (857) 38297-5.4 38298 38299> <SOL_classification> (857) 38300(A) low 38301 38302> <smiles> (857) 38303ClC(Cl)C(Cl)(Cl)SN2C(=O)C1CC=CCC1C2=O 38304 38305$$$$ 383064-Hydroxy-2-methylquinoline 38307 RDKit 2D 38308 38309 12 13 0 0 0 0 0 0 0 0999 V2000 38310 -2.6111 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38311 -2.6111 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38312 -1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38313 0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38314 1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38315 1.2964 -2.6973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38316 2.5929 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38317 2.5929 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38318 3.6321 1.3486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38319 1.2964 1.4973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 38320 0.0000 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38321 -1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38322 1 2 2 0 38323 2 3 1 0 38324 3 4 2 0 38325 4 5 1 0 38326 5 6 1 0 38327 5 7 2 0 38328 7 8 1 0 38329 8 9 1 0 38330 8 10 2 0 38331 10 11 1 0 38332 11 4 1 0 38333 11 12 2 0 38334 12 1 1 0 38335M END 38336> <ID> (858) 383371085 38338 38339> <NAME> (858) 383404-Hydroxy-2-methylquinoline 38341 38342> <SOL> (858) 38343-1.2 38344 38345> <SOL_classification> (858) 38346(B) medium 38347 38348> <smiles> (858) 38349c1ccc2c(O)cc(C)nc2c1 38350 38351$$$$ 38352Chlorfenprop-methyl 38353 RDKit 2D 38354 38355 14 14 0 0 0 0 0 0 0 0999 V2000 38356 4.9292 -5.8600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38357 3.8912 -5.2578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38358 3.8933 -3.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38359 4.9336 -3.1588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38360 2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38361 1.5548 -3.6021 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 38362 2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38363 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38364 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38365 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38366 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38367 -2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 38368 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38369 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38370 1 2 1 0 38371 2 3 1 0 38372 3 4 2 0 38373 3 5 1 0 38374 5 6 1 0 38375 5 7 1 0 38376 7 8 1 0 38377 8 9 2 0 38378 9 10 1 0 38379 10 11 2 0 38380 11 12 1 0 38381 11 13 1 0 38382 13 14 2 0 38383 14 8 1 0 38384M END 38385> <ID> (859) 383861086 38387 38388> <NAME> (859) 38389Chlorfenprop-methyl 38390 38391> <SOL> (859) 38392-3.77 38393 38394> <SOL_classification> (859) 38395(A) low 38396 38397> <smiles> (859) 38398COC(=O)C(Cl)Cc1ccc(Cl)cc1 38399 38400$$$$ 384012,4-DB 38402 RDKit 2D 38403 38404 15 15 0 0 0 0 0 0 0 0999 V2000 38405 7.8024 -2.6887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38406 7.8003 -1.4887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38407 8.8387 -0.8872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38408 6.4990 -0.7409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38409 5.2003 -1.4932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38410 3.8990 -0.7455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38411 2.6003 -1.4977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38412 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38413 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38414 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38415 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38416 -2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 38417 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38418 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38419 0.0000 -2.7000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 38420 1 2 1 0 38421 2 3 2 0 38422 2 4 1 0 38423 4 5 1 0 38424 5 6 1 0 38425 6 7 1 0 38426 7 8 1 0 38427 8 9 2 0 38428 9 10 1 0 38429 10 11 2 0 38430 11 12 1 0 38431 11 13 1 0 38432 13 14 2 0 38433 14 8 1 0 38434 14 15 1 0 38435M END 38436> <ID> (860) 384371087 38438 38439> <NAME> (860) 384402,4-DB 38441 38442> <SOL> (860) 38443-3.67 38444 38445> <SOL_classification> (860) 38446(A) low 38447 38448> <smiles> (860) 38449OC(=O)CCCOc1ccc(Cl)cc1Cl 38450 38451$$$$ 38452Sulfapyrazine 38453 RDKit 2D 38454 38455 17 18 0 0 0 0 0 0 0 0999 V2000 38456 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38457 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38458 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38459 0.0000 2.7000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 38460 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38461 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38462 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38463 0.0000 -3.0008 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 38464 1.0394 -3.6005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38465 0.0006 -4.2008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38466 -1.2993 -3.7521 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 38467 -1.2993 -5.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38468 -2.5968 -6.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38469 -2.5937 -7.5056 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 38470 -1.2931 -8.2530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38471 0.0044 -7.5003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38472 0.0013 -6.0003 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 38473 1 2 2 0 38474 2 3 1 0 38475 3 4 1 0 38476 3 5 2 0 38477 5 6 1 0 38478 6 7 2 0 38479 7 1 1 0 38480 7 8 1 0 38481 8 9 2 0 38482 8 10 2 0 38483 8 11 1 0 38484 11 12 1 0 38485 12 13 2 0 38486 13 14 1 0 38487 14 15 2 0 38488 15 16 1 0 38489 16 17 2 0 38490 17 12 1 0 38491M END 38492> <ID> (861) 384931089 38494 38495> <NAME> (861) 38496Sulfapyrazine 38497 38498> <SOL> (861) 38499-3.7 38500 38501> <SOL_classification> (861) 38502(A) low 38503 38504> <smiles> (861) 38505c1cc(N)ccc1S(=O)(=O)Nc2cnccn2 38506 38507$$$$ 38508Meconin 38509 RDKit 2D 38510 38511 14 15 0 0 0 0 0 0 0 0999 V2000 38512 -4.6560 0.8780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38513 -3.6217 1.4865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38514 -2.3155 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38515 -2.3155 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38516 -1.0028 -1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38517 0.2917 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38518 1.7138 -1.2033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38519 2.5889 0.0182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38520 1.7138 1.2033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38521 2.0825 2.3453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38522 0.2917 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38523 -1.0028 1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38524 -0.9971 3.0138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38525 -2.0337 3.6184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38526 1 2 1 0 38527 2 3 1 0 38528 3 4 2 0 38529 4 5 1 0 38530 5 6 2 0 38531 6 7 1 0 38532 7 8 1 0 38533 8 9 1 0 38534 9 10 2 0 38535 9 11 1 0 38536 11 6 1 0 38537 11 12 2 0 38538 12 3 1 0 38539 12 13 1 0 38540 13 14 1 0 38541M END 38542> <ID> (862) 385431090 38544 38545> <NAME> (862) 38546Meconin 38547 38548> <SOL> (862) 38549-1.89 38550 38551> <SOL_classification> (862) 38552(B) medium 38553 38554> <smiles> (862) 38555COc1ccc2COC(=O)c2c1OC 38556 38557$$$$ 38558Opianic_Acid 38559 RDKit 2D 38560 38561 15 15 0 0 0 0 0 0 0 0999 V2000 38562 3.6375 -0.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38563 2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38564 2.5956 -2.7031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38565 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38566 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38567 2.5972 1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38568 2.5955 2.7031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38569 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38570 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38571 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38572 -2.6003 -1.4978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38573 -3.6387 -0.8963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38574 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38575 0.0031 -3.0008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38576 1.0432 -3.5993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38577 1 2 1 0 38578 2 3 2 0 38579 2 4 1 0 38580 4 5 2 0 38581 5 6 1 0 38582 6 7 2 0 38583 5 8 1 0 38584 8 9 2 0 38585 9 10 1 0 38586 10 11 1 0 38587 11 12 1 0 38588 10 13 2 0 38589 13 4 1 0 38590 13 14 1 0 38591 14 15 1 0 38592M END 38593> <ID> (863) 385941091 38595 38596> <NAME> (863) 38597Opianic_Acid 38598 38599> <SOL> (863) 38600-1.92 38601 38602> <SOL_classification> (863) 38603(B) medium 38604 38605> <smiles> (863) 38606OC(=O)c1c(C=O)ccc(OC)c1OC 38607 38608$$$$ 38609Mecoprop 38610 RDKit 2D 38611 38612 14 14 0 0 0 0 0 0 0 0999 V2000 38613 3.8916 -4.9570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38614 3.8933 -3.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38615 4.9336 -3.1588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38616 2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38617 2.5973 -1.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38618 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38619 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38620 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38621 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38622 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38623 -2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 38624 2.3383 1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38625 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38626 1.5548 -3.6021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38627 1 2 2 0 38628 2 3 1 0 38629 2 4 1 0 38630 4 5 1 0 38631 5 6 1 0 38632 6 7 2 0 38633 7 8 1 0 38634 8 9 2 0 38635 9 10 1 0 38636 9 11 1 0 38637 7 12 1 0 38638 6 13 1 0 38639 13 10 2 0 38640 4 14 1 0 38641M END 38642> <ID> (864) 386431092 38644 38645> <NAME> (864) 38646Mecoprop 38647 38648> <SOL> (864) 38649-2.55 38650 38651> <SOL_classification> (864) 38652(B) medium 38653 38654> <smiles> (864) 38655O=C(O)C(Oc(c(cc(c1)Cl)C)c1)C 38656 38657$$$$ 38658Tranid 38659 RDKit 2D 38660 38661 16 17 0 0 0 0 0 0 0 0999 V2000 38662 8.6528 1.1753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38663 7.4997 1.5074 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 38664 6.4182 0.4668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38665 6.7068 -0.6980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38666 4.9760 0.8821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38667 3.8946 -0.1585 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 38668 2.4505 0.2546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38669 1.1616 -0.4455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38670 1.7822 0.9706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38671 0.0000 0.2546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38672 -1.3478 -0.4177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38673 -2.4213 -0.9542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 38674 0.0000 1.7663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38675 1.1616 2.5141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38676 2.4505 1.7663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38677 3.6009 2.1076 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 38678 1 2 1 0 38679 2 3 1 0 38680 3 4 2 0 38681 3 5 1 0 38682 5 6 1 0 38683 6 7 2 3 38684 7 8 1 0 38685 8 9 1 0 38686 8 10 1 0 38687 10 11 1 0 38688 11 12 3 0 38689 10 13 1 0 38690 13 14 1 0 38691 14 9 1 0 38692 14 15 1 0 38693 15 7 1 0 38694 15 16 1 0 38695M END 38696> <ID> (865) 386971094 38698 38699> <NAME> (865) 38700Tranid 38701 38702> <SOL> (865) 38703-2.08 38704 38705> <SOL_classification> (865) 38706(B) medium 38707 38708> <smiles> (865) 38709CNC(=O)ON=C1C(C2)C(C#N)CC2C1Cl 38710 38711$$$$ 38712Quinethazone 38713 RDKit 2D 38714 38715 18 19 0 0 0 0 0 0 0 0999 V2000 38716 -3.9072 2.7019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38717 -3.9091 1.5019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38718 -2.6111 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38719 -2.6111 -0.7486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 38720 -1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38721 -1.2928 -2.6973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38722 0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38723 1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38724 2.5929 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38725 2.5929 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38726 3.6321 1.3486 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 38727 1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38728 0.0000 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38729 -1.2964 1.4973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 38730 3.8926 -1.4991 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 38731 4.9317 -0.8987 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 38732 3.8934 -2.6991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38733 4.9322 -2.0986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38734 1 2 1 0 38735 2 3 1 0 38736 3 4 1 0 38737 4 5 1 0 38738 5 6 2 0 38739 5 7 1 0 38740 7 8 2 0 38741 8 9 1 0 38742 9 10 2 0 38743 10 11 1 0 38744 10 12 1 0 38745 12 13 2 0 38746 13 7 1 0 38747 13 14 1 0 38748 14 3 1 0 38749 9 15 1 0 38750 15 16 1 0 38751 15 17 2 0 38752 15 18 2 0 38753M END 38754> <ID> (866) 387551095 38756 38757> <NAME> (866) 38758Quinethazone 38759 38760> <SOL> (866) 38761-3.29 38762 38763> <SOL_classification> (866) 38764(A) low 38765 38766> <smiles> (866) 38767CCC2NC(=O)c1cc(c(Cl)cc1N2)S(N)(=O)=O 38768 38769$$$$ 38770Bentazon 38771 RDKit 2D 38772 38773 16 17 0 0 0 0 0 0 0 0999 V2000 38774 -1.2928 2.6973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38775 -1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38776 -2.6111 0.7486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 38777 -2.6111 -0.7486 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 38778 -3.6379 -0.1276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38779 -2.5797 -1.9482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38780 -1.2964 -1.4973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 38781 0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38782 1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38783 2.5929 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38784 2.5929 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38785 1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38786 -3.9091 1.5019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38787 -3.9072 2.7019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38788 -4.9494 0.9039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38789 0.0000 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38790 1 2 2 0 38791 2 3 1 0 38792 3 4 1 0 38793 4 5 2 0 38794 4 6 2 0 38795 4 7 1 0 38796 7 8 1 0 38797 8 9 1 0 38798 9 10 2 0 38799 10 11 1 0 38800 11 12 2 0 38801 3 13 1 0 38802 13 14 1 0 38803 13 15 1 0 38804 2 16 1 0 38805 16 8 2 0 38806 16 12 1 0 38807M END 38808> <ID> (867) 388091096 38810 38811> <NAME> (867) 38812Bentazon 38813 38814> <SOL> (867) 38815-2.68 38816 38817> <SOL_classification> (867) 38818(B) medium 38819 38820> <smiles> (867) 38821O=C(N(S(=O)(=O)Nc1cccc2)C(C)C)c12 38822 38823$$$$ 38824Inosine 38825 RDKit 2D 38826 38827 19 21 0 0 0 0 0 0 0 0999 V2000 38828 6.1003 -4.6309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38829 5.0501 -5.2115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38830 3.7662 -4.4393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38831 3.6393 -2.9446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38832 2.1852 -2.6281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38833 1.4028 -3.8873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38834 0.2065 -3.9814 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38835 2.3840 -5.0218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38836 2.1111 -6.1904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38837 1.7138 -1.2033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 38838 2.5889 0.0182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38839 1.7138 1.2033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 38840 0.2917 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38841 -1.0028 1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38842 -0.9991 2.7132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38843 -2.3155 0.7475 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 38844 -2.3155 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38845 -1.0028 -1.5132 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 38846 0.2917 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38847 1 2 1 0 38848 2 3 1 0 38849 3 4 1 0 38850 4 5 1 0 38851 5 6 1 0 38852 6 7 1 0 38853 6 8 1 0 38854 8 3 1 0 38855 8 9 1 0 38856 5 10 1 0 38857 10 11 1 0 38858 11 12 2 0 38859 12 13 1 0 38860 13 14 1 0 38861 14 15 2 0 38862 14 16 1 0 38863 16 17 1 0 38864 17 18 2 3 38865 18 19 1 0 38866 19 10 1 0 38867 19 13 2 0 38868M END 38869> <ID> (868) 388701097 38871 38872> <NAME> (868) 38873Inosine 38874 38875> <SOL> (868) 38876-1.23 38877 38878> <SOL_classification> (868) 38879(B) medium 38880 38881> <smiles> (868) 38882OCC1OC(C(O)C1O)n2cnc3C(=O)NC=Nc23 38883 38884$$$$ 38885Anethole 38886 RDKit 2D 38887 38888 11 11 0 0 0 0 0 0 0 0999 V2000 38889 2.5973 -1.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38890 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38891 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38892 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38893 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38894 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38895 -2.6003 1.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38896 -3.8990 0.7455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38897 -4.9395 1.3433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38898 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38899 2.5956 -2.7031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38900 1 2 1 0 38901 2 3 2 0 38902 3 4 1 0 38903 4 5 2 0 38904 5 6 1 0 38905 5 7 1 0 38906 7 8 2 3 38907 8 9 1 0 38908 2 10 1 0 38909 10 6 2 0 38910 1 11 1 0 38911M END 38912> <ID> (869) 389131099 38914 38915> <NAME> (869) 38916Anethole 38917 38918> <SOL> (869) 38919-3.13 38920 38921> <SOL_classification> (869) 38922(A) low 38923 38924> <smiles> (869) 38925O(c(ccc(c1)C=CC)c1)C 38926 38927$$$$ 38928Chlorpropamide 38929 RDKit 2D 38930 38931 17 17 0 0 0 0 0 0 0 0999 V2000 38932 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38933 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38934 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38935 0.0000 2.7000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 38936 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38937 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38938 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38939 0.0000 -3.0008 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 38940 1.0394 -3.6005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38941 0.0006 -4.2008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38942 -1.2993 -3.7521 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 38943 -1.2993 -5.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38944 -0.2598 -5.8526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38945 -2.5985 -6.0041 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 38946 -2.5985 -7.5050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38947 -3.8978 -8.2562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38948 -3.8978 -9.4562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38949 1 2 2 0 38950 2 3 1 0 38951 3 4 1 0 38952 3 5 2 0 38953 5 6 1 0 38954 6 7 2 0 38955 7 1 1 0 38956 7 8 1 0 38957 8 9 2 0 38958 8 10 2 0 38959 8 11 1 0 38960 11 12 1 0 38961 12 13 2 0 38962 12 14 1 0 38963 14 15 1 0 38964 15 16 1 0 38965 16 17 1 0 38966M END 38967> <ID> (870) 389681100 38969 38970> <NAME> (870) 38971Chlorpropamide 38972 38973> <SOL> (870) 38974-3.03 38975 38976> <SOL_classification> (870) 38977(A) low 38978 38979> <smiles> (870) 38980c1cc(Cl)ccc1S(=O)(=O)NC(=O)NCCC 38981 38982$$$$ 38983Triforine 38984 RDKit 2D 38985 38986 22 22 0 0 0 0 0 0 0 0999 V2000 38987 4.9372 -1.3609 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 38988 3.8999 -0.7576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38989 4.9411 -0.1611 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 38990 3.9040 0.4424 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 38991 2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38992 2.5951 -3.0039 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 38993 3.8933 -3.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38994 3.8916 -4.9570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38995 1.2990 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 38996 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38997 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38998 -1.2990 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 38999 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39000 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39001 -2.6003 1.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39002 -3.8990 0.7455 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 39003 -5.2003 1.4932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39004 -6.2387 0.8917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 39005 -2.6061 2.9986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39006 -3.6472 3.5953 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 39007 -2.6100 4.1985 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 39008 -1.5689 3.6022 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 39009 1 2 1 0 39010 2 3 1 0 39011 2 4 1 0 39012 2 5 1 0 39013 5 6 1 0 39014 6 7 1 0 39015 7 8 2 0 39016 5 9 1 0 39017 9 10 1 0 39018 10 11 1 0 39019 11 12 1 0 39020 12 13 1 0 39021 13 14 1 0 39022 14 9 1 0 39023 12 15 1 0 39024 15 16 1 0 39025 16 17 1 0 39026 17 18 2 0 39027 15 19 1 0 39028 19 20 1 0 39029 19 21 1 0 39030 19 22 1 0 39031M END 39032> <ID> (871) 390331101 39034 39035> <NAME> (871) 39036Triforine 39037 39038> <SOL> (871) 39039-4.19 39040 39041> <SOL_classification> (871) 39042(A) low 39043 39044> <smiles> (871) 39045ClC(Cl)(Cl)C(NC=O)N1CCN(CC1)C(NC=O)C(Cl)(Cl)Cl 39046 39047$$$$ 39048Dyphylline 39049 RDKit 2D 39050 39051 18 19 0 0 0 0 0 0 0 0999 V2000 39052 -3.3560 1.3452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 39053 -2.3155 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39054 -2.3155 -0.7475 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 39055 -1.0028 -1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39056 -0.9991 -2.7132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 39057 0.2917 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39058 1.7138 -1.2033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 39059 2.5889 0.0182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39060 1.7138 1.2033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 39061 2.1855 -2.6254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39062 3.6552 -2.9294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39063 4.4530 -2.0330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 39064 4.1277 -4.3539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39065 5.3028 -4.5970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 39066 0.2917 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39067 -3.3560 -1.3452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39068 -1.0028 1.5132 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 39069 -0.9991 2.7132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39070 1 2 2 0 39071 2 3 1 0 39072 3 4 1 0 39073 4 5 2 0 39074 4 6 1 0 39075 6 7 1 0 39076 7 8 1 0 39077 8 9 2 3 39078 7 10 1 0 39079 10 11 1 0 39080 11 12 1 0 39081 11 13 1 0 39082 13 14 1 0 39083 6 15 2 3 39084 15 9 1 0 39085 3 16 1 0 39086 2 17 1 0 39087 17 15 1 0 39088 17 18 1 0 39089M END 39090> <ID> (872) 390911102 39092 39093> <NAME> (872) 39094Dyphylline 39095 39096> <SOL> (872) 39097-0.17 39098 39099> <SOL_classification> (872) 39100(C) high 39101 39102> <smiles> (872) 39103O=C(N(C(=O)C(N(C=N1)CC(O)CO)=C12)C)N2C 39104 39105$$$$ 391062,6-Diethylaniline 39107 RDKit 2D 39108 39109 11 11 0 0 0 0 0 0 0 0999 V2000 39110 2.3383 -1.3500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 39111 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39112 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39113 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39114 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39115 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39116 2.5972 1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39117 2.5955 2.7031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39118 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39119 -0.0031 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39120 -1.0432 -3.5994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39121 1 2 1 0 39122 2 3 2 0 39123 3 4 1 0 39124 4 5 2 0 39125 5 6 1 0 39126 3 7 1 0 39127 7 8 1 0 39128 2 9 1 0 39129 9 6 2 0 39130 9 10 1 0 39131 10 11 1 0 39132M END 39133> <ID> (873) 391341104 39135 39136> <NAME> (873) 391372,6-Diethylaniline 39138 39139> <SOL> (873) 39140-2.35 39141 39142> <SOL_classification> (873) 39143(B) medium 39144 39145> <smiles> (873) 39146Nc(c(ccc1)CC)c1CC 39147 39148$$$$ 39149N-Phenyldiethanolamine 39150 RDKit 2D 39151 39152 13 13 0 0 0 0 0 0 0 0999 V2000 39153 3.8916 -4.9570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 39154 3.8933 -3.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39155 2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39156 2.5973 -1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 39157 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39158 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39159 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39160 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39161 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39162 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39163 3.8999 -0.7576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39164 5.1972 -1.5121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39165 6.2387 -0.9161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 39166 1 2 1 0 39167 2 3 1 0 39168 3 4 1 0 39169 4 5 1 0 39170 5 6 2 0 39171 6 7 1 0 39172 7 8 2 0 39173 8 9 1 0 39174 5 10 1 0 39175 10 9 2 0 39176 4 11 1 0 39177 11 12 1 0 39178 12 13 1 0 39179M END 39180> <ID> (874) 391811105 39182 39183> <NAME> (874) 39184N-Phenyldiethanolamine 39185 39186> <SOL> (874) 39187-0.73 39188 39189> <SOL_classification> (874) 39190(C) high 39191 39192> <smiles> (874) 39193OCCN(c(cccc1)c1)CCO 39194 39195$$$$ 39196Camphor 39197 RDKit 2D 39198 39199 11 12 0 0 0 0 0 0 0 0999 V2000 39200 0.5952 1.7693 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 39201 -0.4408 1.1638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39202 -1.8868 1.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39203 -1.9045 0.3879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39204 -1.8868 -1.3225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39205 -3.3152 -0.4761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39206 -0.8607 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39207 -3.0160 -0.0642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39208 -3.3152 1.1638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39209 -1.8868 3.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39210 -0.4408 -0.4761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39211 1 2 2 0 39212 2 3 1 0 39213 3 4 1 0 39214 4 5 1 0 39215 5 6 1 0 39216 4 7 1 0 39217 4 8 1 0 39218 3 9 1 0 39219 9 6 1 0 39220 3 10 1 0 39221 2 11 1 0 39222 11 5 1 0 39223M END 39224> <ID> (875) 392251106 39226 39227> <NAME> (875) 39228Camphor 39229 39230> <SOL> (875) 39231-1.99 39232 39233> <SOL_classification> (875) 39234(B) medium 39235 39236> <smiles> (875) 39237O=C(C(C(C1C2)(C)C)(C2)C)C1 39238 39239$$$$ 39240Citral 39241 RDKit 2D 39242 39243 11 10 0 0 0 0 0 0 0 0999 V2000 39244 0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 39245 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39246 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39247 3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39248 5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39249 6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39250 7.7999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39251 9.0999 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39252 10.1394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39253 9.0999 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39254 3.9000 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39255 1 2 2 0 39256 2 3 1 0 39257 3 4 2 3 39258 4 5 1 0 39259 5 6 1 0 39260 6 7 1 0 39261 7 8 2 3 39262 8 9 1 0 39263 8 10 1 0 39264 4 11 1 0 39265M END 39266> <ID> (876) 392671107 39268 39269> <NAME> (876) 39270Citral 39271 39272> <SOL> (876) 39273-2.06 39274 39275> <SOL_classification> (876) 39276(B) medium 39277 39278> <smiles> (876) 39279O=CC=C(CCC=C(C)C)C 39280 39281$$$$ 39282l-Dihydrocarvone 39283 RDKit 2D 39284 39285 11 11 0 0 0 0 0 0 0 0999 V2000 39286 2.3383 -1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 39287 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39288 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39289 2.3383 1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39290 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39291 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39292 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39293 -2.5972 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39294 -3.6375 -0.9049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39295 -2.5955 -2.7031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39296 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39297 1 2 2 0 39298 2 3 1 0 39299 3 4 1 0 39300 3 5 1 0 39301 5 6 1 0 39302 6 7 1 0 39303 7 8 1 0 39304 8 9 1 0 39305 8 10 2 0 39306 7 11 1 0 39307 11 2 1 0 39308M END 39309> <ID> (877) 393101109 39311 39312> <NAME> (877) 39313l-Dihydrocarvone 39314 39315> <SOL> (877) 39316-2.18 39317 39318> <SOL_classification> (877) 39319(B) medium 39320 39321> <smiles> (877) 39322O=C1C(C)CCC(C(C)=C)C1 39323 39324$$$$ 39325d-Camphoric_Acid 39326 RDKit 2D 39327 39328 14 14 0 0 0 0 0 0 0 0999 V2000 39329 -1.0701 -2.5072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 39330 0.1233 -2.3813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39331 0.8288 -3.3521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 39332 0.7500 -1.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39333 1.2135 0.3943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39334 0.0000 1.2760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39335 -0.0031 2.7742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39336 -1.0432 3.3727 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 39337 1.0350 3.3761 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 39338 -1.2135 0.3943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39339 2.0932 -0.4219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39340 1.4456 1.5717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39341 -0.7500 -1.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39342 1.9413 -0.8879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39343 1 2 2 0 39344 2 3 1 0 39345 2 4 1 0 39346 4 5 1 0 39347 5 6 1 0 39348 6 7 1 0 39349 7 8 2 0 39350 7 9 1 0 39351 6 10 1 0 39352 5 11 1 0 39353 5 12 1 0 39354 4 13 1 0 39355 13 10 1 0 39356 4 14 1 0 39357M END 39358> <ID> (878) 393591110 39360 39361> <NAME> (878) 39362d-Camphoric_Acid 39363 39364> <SOL> (878) 39365-1.42 39366 39367> <SOL_classification> (878) 39368(B) medium 39369 39370> <smiles> (878) 39371O=C(O)C(C(C(C(=O)O)C1)(C)C)(C1)C 39372 39373$$$$ 39374Borneol 39375 RDKit 2D 39376 39377 11 12 0 0 0 0 0 0 0 0999 V2000 39378 0.5952 1.7693 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 39379 -0.4408 1.1638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39380 -1.8868 1.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39381 -1.9045 0.3879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39382 -1.8868 -1.3225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39383 -3.3152 -0.4761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39384 -0.8607 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39385 -3.0160 -0.0642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39386 -3.3152 1.1638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39387 -1.8868 3.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39388 -0.4408 -0.4761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39389 1 2 1 0 39390 2 3 1 0 39391 3 4 1 0 39392 4 5 1 0 39393 5 6 1 0 39394 4 7 1 0 39395 4 8 1 0 39396 3 9 1 0 39397 9 6 1 0 39398 3 10 1 0 39399 2 11 1 0 39400 11 5 1 0 39401M END 39402> <ID> (879) 394031111 39404 39405> <NAME> (879) 39406Borneol 39407 39408> <SOL> (879) 39409-2.32 39410 39411> <SOL_classification> (879) 39412(B) medium 39413 39414> <smiles> (879) 39415OC(C(C(C1C2)(C)C)(C2)C)C1 39416 39417$$$$ 39418Eucalyptol 39419 RDKit 2D 39420 39421 11 12 0 0 0 0 0 0 0 0999 V2000 39422 0.7200 -0.7900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 39423 -0.7400 -1.6400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39424 -1.0900 -0.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39425 -1.0900 0.4300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39426 -0.7400 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39427 -2.2200 0.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39428 -2.2200 -0.7900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39429 -0.7400 -2.8400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39430 0.7200 0.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39431 1.9173 0.9810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39432 0.1912 1.9772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39433 1 2 1 0 39434 2 3 1 0 39435 3 4 1 0 39436 4 5 1 0 39437 5 6 1 0 39438 2 7 1 0 39439 7 6 1 0 39440 2 8 1 0 39441 1 9 1 0 39442 9 5 1 0 39443 9 10 1 0 39444 9 11 1 0 39445M END 39446> <ID> (880) 394471112 39448 39449> <NAME> (880) 39450Eucalyptol 39451 39452> <SOL> (880) 39453-1.64 39454 39455> <SOL_classification> (880) 39456(B) medium 39457 39458> <smiles> (880) 39459O(C(CCC1C2)(C2)C)C1(C)C 39460 39461$$$$ 39462Linalool 39463 RDKit 2D 39464 39465 11 10 0 0 0 0 0 0 0 0999 V2000 39466 2.6000 -1.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 39467 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39468 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39469 0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39470 3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39471 5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39472 6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39473 7.7999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39474 8.8394 0.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39475 7.7999 -1.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39476 1.5608 -0.6002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39477 1 2 1 0 39478 2 3 1 0 39479 3 4 2 0 39480 2 5 1 0 39481 5 6 1 0 39482 6 7 1 0 39483 7 8 2 3 39484 8 9 1 0 39485 8 10 1 0 39486 2 11 1 0 39487M END 39488> <ID> (881) 394891114 39490 39491> <NAME> (881) 39492Linalool 39493 39494> <SOL> (881) 39495-1.99 39496 39497> <SOL_classification> (881) 39498(B) medium 39499 39500> <smiles> (881) 39501OC(C=C)(CCC=C(C)C)C 39502 39503$$$$ 39504Menthol 39505 RDKit 2D 39506 39507 11 11 0 0 0 0 0 0 0 0999 V2000 39508 2.3383 -1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 39509 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39510 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39511 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39512 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39513 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39514 -2.3383 -1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39515 2.5972 1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39516 2.5955 2.7031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39517 3.6375 0.9049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39518 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39519 1 2 1 0 39520 2 3 1 0 39521 3 4 1 0 39522 4 5 1 0 39523 5 6 1 0 39524 6 7 1 0 39525 3 8 1 0 39526 8 9 1 0 39527 8 10 1 0 39528 2 11 1 0 39529 11 6 1 0 39530M END 39531> <ID> (882) 395321115 39533 39534> <NAME> (882) 39535Menthol 39536 39537> <SOL> (882) 39538-2.53 39539 39540> <SOL_classification> (882) 39541(B) medium 39542 39543> <smiles> (882) 39544OC(C(CCC1C)C(C)C)C1 39545 39546$$$$ 39547Menadione 39548 RDKit 2D 39549 39550 13 14 0 0 0 0 0 0 0 0999 V2000 39551 -2.6111 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39552 -1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39553 0.0000 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39554 1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39555 1.2964 2.6973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 39556 2.5929 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39557 2.5929 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39558 3.6321 -1.3486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39559 1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39560 1.2964 -2.6973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 39561 0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39562 -1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39563 -2.6111 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39564 1 2 2 0 39565 2 3 1 0 39566 3 4 1 0 39567 4 5 2 0 39568 4 6 1 0 39569 6 7 2 3 39570 7 8 1 0 39571 7 9 1 0 39572 9 10 2 0 39573 9 11 1 0 39574 11 3 2 0 39575 11 12 1 0 39576 12 13 2 0 39577 13 1 1 0 39578M END 39579> <ID> (883) 395801116 39581 39582> <NAME> (883) 39583Menadione 39584 39585> <SOL> (883) 39586-3.03 39587 39588> <SOL_classification> (883) 39589(A) low 39590 39591> <smiles> (883) 39592c1cc2C(=O)C=C(C)C(=O)c2cc1 39593 39594$$$$ 39595Vasicinone 39596 RDKit 2D 39597 39598 15 17 0 0 0 0 0 0 0 0999 V2000 39599 4.6043 -0.6682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39600 4.6043 0.8382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39601 3.3044 1.5915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39602 1.9924 0.8382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39603 0.7168 1.5915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39604 0.7217 2.7914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 39605 -0.5831 0.8382 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 39606 -2.0045 1.2999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39607 -2.8792 0.0850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39608 -2.0045 -1.1298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39609 -2.3778 -2.2703 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 39610 -0.5831 -0.6682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39611 0.7168 -1.4214 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 39612 1.9924 -0.6682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39613 3.3044 -1.4214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39614 1 2 2 0 39615 2 3 1 0 39616 3 4 2 0 39617 4 5 1 0 39618 5 6 1 0 39619 5 7 1 0 39620 7 8 1 0 39621 8 9 1 0 39622 9 10 1 0 39623 10 11 1 0 39624 10 12 1 0 39625 12 7 1 0 39626 12 13 2 3 39627 13 14 1 0 39628 14 4 1 0 39629 14 15 2 0 39630 15 1 1 0 39631M END 39632> <ID> (884) 396331117 39634 39635> <NAME> (884) 39636Vasicinone 39637 39638> <SOL> (884) 39639-2.07 39640 39641> <SOL_classification> (884) 39642(B) medium 39643 39644> <smiles> (884) 39645c1ccc2C(O)N3CCC(O)C3=Nc2c1 39646 39647$$$$ 396482,7-Dimethylquinoline 39649 RDKit 2D 39650 39651 12 13 0 0 0 0 0 0 0 0999 V2000 39652 1.2964 -1.4973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 39653 0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39654 0.0000 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39655 -1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39656 -2.6111 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39657 -2.6111 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39658 -3.6486 -1.3517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39659 1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39660 2.5929 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39661 -1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39662 2.5929 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39663 3.6321 -1.3486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39664 1 2 2 0 39665 2 3 1 0 39666 3 4 1 0 39667 4 5 2 0 39668 5 6 1 0 39669 6 7 1 0 39670 3 8 2 0 39671 8 9 1 0 39672 2 10 1 0 39673 10 6 2 0 39674 1 11 1 0 39675 11 9 2 0 39676 11 12 1 0 39677M END 39678> <ID> (885) 396791119 39680 39681> <NAME> (885) 396822,7-Dimethylquinoline 39683 39684> <SOL> (885) 39685-1.94 39686 39687> <SOL_classification> (885) 39688(B) medium 39689 39690> <smiles> (885) 39691n(c(c(ccc1C)cc2)c1)c2C 39692 39693$$$$ 39694Sulfapyridine 39695 RDKit 2D 39696 39697 17 18 0 0 0 0 0 0 0 0999 V2000 39698 1.5548 -3.6021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 39699 2.5951 -3.0039 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 39700 1.5568 -2.4023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 39701 2.5973 -1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 39702 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39703 1.2990 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 39704 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39705 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39706 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39707 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39708 3.8933 -3.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39709 3.8902 -5.2570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39710 5.1877 -6.0097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39711 6.4883 -5.2623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39712 7.5263 -5.8645 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 39713 6.4914 -3.7623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39714 5.1939 -3.0097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39715 1 2 2 0 39716 2 3 2 0 39717 2 4 1 0 39718 4 5 1 0 39719 5 6 2 0 39720 6 7 1 0 39721 7 8 2 0 39722 8 9 1 0 39723 5 10 1 0 39724 10 9 2 0 39725 2 11 1 0 39726 11 12 2 0 39727 12 13 1 0 39728 13 14 2 0 39729 14 15 1 0 39730 14 16 1 0 39731 11 17 1 0 39732 17 16 2 0 39733M END 39734> <ID> (886) 397351120 39736 39737> <NAME> (886) 39738Sulfapyridine 39739 39740> <SOL> (886) 39741-2.7 39742 39743> <SOL_classification> (886) 39744(B) medium 39745 39746> <smiles> (886) 39747O=S(=O)(Nc(nccc1)c1)c(ccc(N)c2)c2 39748 39749$$$$ 39750Sulfamerazine 39751 RDKit 2D 39752 39753 18 19 0 0 0 0 0 0 0 0999 V2000 39754 1.5548 -3.6021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 39755 2.5951 -3.0039 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 39756 1.5568 -2.4023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 39757 2.5973 -1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 39758 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39759 1.2990 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 39760 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39761 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39762 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39763 -2.3383 -1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39764 0.0000 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 39765 3.8933 -3.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39766 3.8902 -5.2570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39767 5.1877 -6.0097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39768 6.4883 -5.2623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39769 7.5263 -5.8645 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 39770 6.4914 -3.7623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39771 5.1939 -3.0097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39772 1 2 2 0 39773 2 3 2 0 39774 2 4 1 0 39775 4 5 1 0 39776 5 6 2 0 39777 6 7 1 0 39778 7 8 2 0 39779 8 9 1 0 39780 9 10 1 0 39781 5 11 1 0 39782 11 9 2 0 39783 2 12 1 0 39784 12 13 2 0 39785 13 14 1 0 39786 14 15 2 0 39787 15 16 1 0 39788 15 17 1 0 39789 12 18 1 0 39790 18 17 2 0 39791M END 39792> <ID> (887) 397931121 39794 39795> <NAME> (887) 39796Sulfamerazine 39797 39798> <SOL> (887) 39799-2.85 39800 39801> <SOL_classification> (887) 39802(B) medium 39803 39804> <smiles> (887) 39805O=S(=O)(Nc(nccc1C)n1)c(ccc(N)c2)c2 39806 39807$$$$ 39808Mefluidide 39809 RDKit 2D 39810 39811 20 20 0 0 0 0 0 0 0 0999 V2000 39812 2.3383 -1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39813 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39814 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39815 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39816 0.0000 2.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39817 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39818 -2.6003 1.4977 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 39819 -3.8990 0.7455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39820 -4.9395 1.3433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 39821 -3.8969 -0.4545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39822 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39823 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39824 -0.0031 -3.0008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 39825 -1.3039 -3.7494 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 39826 -2.3421 -3.1476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 39827 -1.3020 -2.5494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 39828 -1.3070 -5.2502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39829 -2.3471 -5.8487 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 39830 -0.2688 -5.8520 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 39831 -1.3089 -6.4502 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 39832 1 2 1 0 39833 2 3 2 0 39834 3 4 1 0 39835 4 5 1 0 39836 4 6 2 0 39837 6 7 1 0 39838 7 8 1 0 39839 8 9 2 0 39840 8 10 1 0 39841 6 11 1 0 39842 11 12 2 0 39843 12 2 1 0 39844 12 13 1 0 39845 13 14 1 0 39846 14 15 2 0 39847 14 16 2 0 39848 14 17 1 0 39849 17 18 1 0 39850 17 19 1 0 39851 17 20 1 0 39852M END 39853> <ID> (888) 398541122 39855 39856> <NAME> (888) 39857Mefluidide 39858 39859> <SOL> (888) 39860-3.24 39861 39862> <SOL_classification> (888) 39863(A) low 39864 39865> <smiles> (888) 39866Cc1cc(C)c(NC(=O)C)cc1NS(=O)(=O)C(F)(F)F 39867 39868$$$$ 39869Aminophenazone 39870 RDKit 2D 39871 39872 15 16 0 0 0 0 0 0 0 0999 V2000 39873 4.1955 0.2934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 39874 3.9511 -0.8815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39875 2.5987 -1.5004 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 39876 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39877 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39878 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39879 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39880 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39881 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39882 2.7343 -2.9815 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 39883 1.8365 -3.7777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39884 4.2010 -3.2956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39885 4.6873 -4.3927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39886 4.9531 -1.9978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39887 6.1467 -1.8743 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 39888 1 2 2 0 39889 2 3 1 0 39890 3 4 1 0 39891 4 5 2 0 39892 5 6 1 0 39893 6 7 2 0 39894 7 8 1 0 39895 8 9 2 0 39896 9 4 1 0 39897 3 10 1 0 39898 10 11 1 0 39899 10 12 1 0 39900 12 13 1 0 39901 12 14 2 3 39902 14 2 1 0 39903 14 15 1 0 39904M END 39905> <ID> (889) 399061124 39907 39908> <NAME> (889) 39909Aminophenazone 39910 39911> <SOL> (889) 39912-0.62 39913 39914> <SOL_classification> (889) 39915(C) high 39916 39917> <smiles> (889) 39918O=C1N(c2ccccc2)N(C)C(C)=C1N 39919 39920$$$$ 39921Sulfamoxole 39922 RDKit 2D 39923 39924 18 19 0 0 0 0 0 0 0 0999 V2000 39925 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39926 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39927 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39928 0.0000 2.7000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 39929 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39930 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39931 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39932 0.0000 -3.0008 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 39933 1.0394 -3.6005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 39934 0.0006 -4.2008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 39935 -1.2993 -3.7521 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 39936 -1.2993 -5.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39937 -2.5110 -6.1152 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 39938 -2.0445 -7.5408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39939 -2.7479 -8.5131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39940 -0.5445 -7.5378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39941 0.1628 -8.5071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39942 -0.0840 -6.1102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 39943 1 2 2 0 39944 2 3 1 0 39945 3 4 1 0 39946 3 5 2 0 39947 5 6 1 0 39948 6 7 2 0 39949 7 1 1 0 39950 7 8 1 0 39951 8 9 2 0 39952 8 10 2 0 39953 8 11 1 0 39954 11 12 1 0 39955 12 13 2 0 39956 13 14 1 0 39957 14 15 1 0 39958 14 16 2 0 39959 16 17 1 0 39960 16 18 1 0 39961 18 12 1 0 39962M END 39963> <ID> (890) 399641125 39965 39966> <NAME> (890) 39967Sulfamoxole 39968 39969> <SOL> (890) 39970-2.44 39971 39972> <SOL_classification> (890) 39973(B) medium 39974 39975> <smiles> (890) 39976c1cc(N)ccc1S(=O)(=O)Nc2nc(C)c(C)o2 39977 39978$$$$ 39979Sulfisoxazole 39980 RDKit 2D 39981 39982 18 19 0 0 0 0 0 0 0 0999 V2000 39983 3.6378 -0.9001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 39984 2.5988 -1.5004 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 39985 3.6383 -2.0999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 39986 2.5997 -3.0012 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 39987 3.8995 -3.7516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39988 5.2496 -3.1278 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 39989 6.2556 -4.2405 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 39990 5.5083 -5.5410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39991 5.9986 -6.6363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39992 4.0404 -5.2322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39993 3.1455 -6.0317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39994 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39995 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39996 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39997 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39998 -2.3383 1.3500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 39999 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40000 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40001 1 2 2 0 40002 2 3 2 0 40003 2 4 1 0 40004 4 5 1 0 40005 5 6 1 0 40006 6 7 1 0 40007 7 8 2 0 40008 8 9 1 0 40009 5 10 2 0 40010 10 8 1 0 40011 10 11 1 0 40012 2 12 1 0 40013 12 13 2 0 40014 13 14 1 0 40015 14 15 2 0 40016 15 16 1 0 40017 15 17 1 0 40018 12 18 1 0 40019 18 17 2 0 40020M END 40021> <ID> (891) 400221126 40023 40024> <NAME> (891) 40025Sulfisoxazole 40026 40027> <SOL> (891) 40028-2.91 40029 40030> <SOL_classification> (891) 40031(B) medium 40032 40033> <smiles> (891) 40034O=S(=O)(Nc(onc1C)c1C)c(ccc(N)c2)c2 40035 40036$$$$ 40037Cytisine 40038 RDKit 2D 40039 40040 14 16 0 0 0 0 0 0 0 0999 V2000 40041 -3.2665 0.6601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40042 -3.2665 -0.8124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40043 -1.9125 -1.5402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40044 -1.9125 -2.7402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 40045 -0.6431 -0.8124 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 40046 0.6431 -1.5402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40047 1.8956 -0.7785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40048 1.8956 0.6601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40049 3.2665 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40050 3.2665 1.4555 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 40051 1.9802 2.2510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40052 0.6601 1.4555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40053 -0.6431 0.6939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40054 -1.9125 1.4555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40055 1 2 2 3 40056 2 3 1 0 40057 3 4 2 0 40058 3 5 1 0 40059 5 6 1 0 40060 6 7 1 0 40061 7 8 1 0 40062 7 9 1 0 40063 9 10 1 0 40064 10 11 1 0 40065 11 12 1 0 40066 12 8 1 0 40067 12 13 1 0 40068 13 5 1 0 40069 13 14 2 3 40070 14 1 1 0 40071M END 40072> <ID> (892) 400731127 40074 40075> <NAME> (892) 40076Cytisine 40077 40078> <SOL> (892) 400790.36 40080 40081> <SOL_classification> (892) 40082(C) high 40083 40084> <smiles> (892) 40085C1=CC(=O)N2CC(C3)CNCC3C2=C1 40086 40087$$$$ 40088Ethiofencarb 40089 RDKit 2D 40090 40091 15 15 0 0 0 0 0 0 0 0999 V2000 40092 6.2387 -0.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40093 5.2003 -1.4932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40094 3.8990 -0.7455 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 40095 2.6003 -1.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40096 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40097 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40098 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40099 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40100 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40101 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40102 -0.0031 -3.0008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 40103 -1.3039 -3.7494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40104 -2.3421 -3.1476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 40105 -1.3070 -5.2502 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 40106 -2.3471 -5.8487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40107 1 2 1 0 40108 2 3 1 0 40109 3 4 1 0 40110 4 5 1 0 40111 5 6 2 0 40112 6 7 1 0 40113 7 8 2 0 40114 8 9 1 0 40115 9 10 2 0 40116 10 5 1 0 40117 10 11 1 0 40118 11 12 1 0 40119 12 13 2 0 40120 12 14 1 0 40121 14 15 1 0 40122M END 40123> <ID> (893) 401241129 40125 40126> <NAME> (893) 40127Ethiofencarb 40128 40129> <SOL> (893) 40130-2.09 40131 40132> <SOL_classification> (893) 40133(B) medium 40134 40135> <smiles> (893) 40136CCSCc1ccccc1OC(=O)NC 40137 40138$$$$ 40139Formetanate 40140 RDKit 2D 40141 40142 16 16 0 0 0 0 0 0 0 0999 V2000 40143 3.8916 -4.9570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40144 3.8933 -3.7570 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 40145 2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40146 1.5548 -3.6021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 40147 2.5973 -1.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 40148 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40149 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40150 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40151 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40152 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40153 -2.5972 -1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 40154 -2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40155 -3.8933 -3.7570 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 40156 -3.8916 -4.9570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40157 -4.9336 -3.1588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40158 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40159 1 2 1 0 40160 2 3 1 0 40161 3 4 2 0 40162 3 5 1 0 40163 5 6 1 0 40164 6 7 2 0 40165 7 8 1 0 40166 8 9 2 0 40167 9 10 1 0 40168 10 11 1 0 40169 11 12 2 3 40170 12 13 1 0 40171 13 14 1 0 40172 13 15 1 0 40173 10 16 2 0 40174 16 6 1 0 40175M END 40176> <ID> (894) 401771130 40178 40179> <NAME> (894) 40180Formetanate 40181 40182> <SOL> (894) 40183-2.34 40184 40185> <SOL_classification> (894) 40186(B) medium 40187 40188> <smiles> (894) 40189CNC(=O)Oc1cccc(N=CN(C)C)c1 40190 40191$$$$ 40192Carbophenothion 40193 RDKit 2D 40194 40195 18 18 0 0 0 0 0 0 0 0999 V2000 40196 6.2253 -8.1139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40197 5.1873 -7.5117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40198 5.1894 -6.0109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 40199 3.8912 -5.2578 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 40200 2.8509 -5.8560 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 40201 3.8864 -6.7878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 40202 2.5847 -7.5349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40203 2.5809 -8.7349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40204 3.8933 -3.7570 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 40205 2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40206 2.5973 -1.5031 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 40207 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40208 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40209 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40210 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40211 -2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 40212 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40213 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40214 1 2 1 0 40215 2 3 1 0 40216 3 4 1 0 40217 4 5 2 0 40218 4 6 1 0 40219 6 7 1 0 40220 7 8 1 0 40221 4 9 1 0 40222 9 10 1 0 40223 10 11 1 0 40224 11 12 1 0 40225 12 13 2 0 40226 13 14 1 0 40227 14 15 2 0 40228 15 16 1 0 40229 15 17 1 0 40230 17 18 2 0 40231 18 12 1 0 40232M END 40233> <ID> (895) 402341131 40235 40236> <NAME> (895) 40237Carbophenothion 40238 40239> <SOL> (895) 40240-5.74 40241 40242> <SOL_classification> (895) 40243(A) low 40244 40245> <smiles> (895) 40246CCOP(=S)(OCC)SCSc1ccc(Cl)cc1 40247 40248$$$$ 40249Aminocarb 40250 RDKit 2D 40251 40252 15 15 0 0 0 0 0 0 0 0999 V2000 40253 3.8916 -4.9570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40254 3.8933 -3.7570 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 40255 2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40256 1.5548 -3.6021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 40257 2.5973 -1.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 40258 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40259 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40260 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40261 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40262 -2.5973 1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 40263 -2.5956 2.7031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40264 -3.6375 0.9049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40265 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40266 -2.3383 -1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40267 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40268 1 2 1 0 40269 2 3 1 0 40270 3 4 2 0 40271 3 5 1 0 40272 5 6 1 0 40273 6 7 2 0 40274 7 8 1 0 40275 8 9 2 0 40276 9 10 1 0 40277 10 11 1 0 40278 10 12 1 0 40279 9 13 1 0 40280 13 14 1 0 40281 13 15 2 0 40282 15 6 1 0 40283M END 40284> <ID> (896) 402851132 40286 40287> <NAME> (896) 40288Aminocarb 40289 40290> <SOL> (896) 40291-2.36 40292 40293> <SOL_classification> (896) 40294(B) medium 40295 40296> <smiles> (896) 40297CNC(=O)Oc1ccc(N(C)C)c(C)c1 40298 40299$$$$ 40300Dimetan 40301 RDKit 2D 40302 40303 15 15 0 0 0 0 0 0 0 0999 V2000 40304 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40305 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40306 2.3238 0.1257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40307 1.2708 1.9497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40308 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40309 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40310 -2.3383 1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 40311 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40312 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40313 0.0031 -3.0008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 40314 1.3039 -3.7494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40315 2.3421 -3.1476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 40316 1.3070 -5.2502 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 40317 2.3471 -5.8487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40318 0.2688 -5.8520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40319 1 2 1 0 40320 2 3 1 0 40321 2 4 1 0 40322 2 5 1 0 40323 5 6 1 0 40324 6 7 2 0 40325 6 8 1 0 40326 8 9 2 3 40327 9 1 1 0 40328 9 10 1 0 40329 10 11 1 0 40330 11 12 2 0 40331 11 13 1 0 40332 13 14 1 0 40333 13 15 1 0 40334M END 40335> <ID> (897) 403361134 40337 40338> <NAME> (897) 40339Dimetan 40340 40341> <SOL> (897) 40342-0.85 40343 40344> <SOL_classification> (897) 40345(C) high 40346 40347> <smiles> (897) 40348C1C(C)(C)CC(=O)C=C1OC(=O)N(C)C 40349 40350$$$$ 40351Fensulfothion 40352 RDKit 2D 40353 40354 18 18 0 0 0 0 0 0 0 0999 V2000 40355 4.9292 -5.8600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40356 3.8912 -5.2578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40357 3.8933 -3.7570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 40358 2.5951 -3.0039 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 40359 1.5548 -3.6021 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 40360 2.5903 -4.5339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 40361 1.2886 -5.2810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40362 1.2848 -6.4810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40363 2.5973 -1.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 40364 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40365 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40366 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40367 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40368 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40369 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40370 -2.6003 1.4977 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 40371 -2.6024 2.6977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40372 -3.6387 0.8962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 40373 1 2 1 0 40374 2 3 1 0 40375 3 4 1 0 40376 4 5 2 0 40377 4 6 1 0 40378 6 7 1 0 40379 7 8 1 0 40380 4 9 1 0 40381 9 10 1 0 40382 10 11 2 0 40383 11 12 1 0 40384 12 13 2 0 40385 13 14 1 0 40386 14 15 2 0 40387 15 10 1 0 40388 13 16 1 0 40389 16 17 1 0 40390 16 18 2 0 40391M END 40392> <ID> (898) 403931135 40394 40395> <NAME> (898) 40396Fensulfothion 40397 40398> <SOL> (898) 40399-2.3 40400 40401> <SOL_classification> (898) 40402(B) medium 40403 40404> <smiles> (898) 40405CCOP(=S)(OCC)Oc1ccc(cc1)S(C)=O 40406 40407$$$$ 40408Pirimicarb 40409 RDKit 2D 40410 40411 17 17 0 0 0 0 0 0 0 0999 V2000 40412 6.2387 -0.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40413 5.2003 -1.4932 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 40414 5.2024 -2.6932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40415 3.8990 -0.7455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40416 3.8969 0.4545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 40417 2.6003 -1.4977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 40418 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40419 1.2990 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 40420 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40421 -1.2990 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 40422 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40423 -2.3383 -1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40424 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40425 0.0000 -2.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40426 -0.0031 3.0008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 40427 -1.0432 3.5993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40428 1.0351 3.6026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40429 1 2 1 0 40430 2 3 1 0 40431 2 4 1 0 40432 4 5 2 0 40433 4 6 1 0 40434 6 7 1 0 40435 7 8 2 0 40436 8 9 1 0 40437 9 10 2 0 40438 10 11 1 0 40439 11 12 1 0 40440 11 13 2 0 40441 13 7 1 0 40442 13 14 1 0 40443 9 15 1 0 40444 15 16 1 0 40445 15 17 1 0 40446M END 40447> <ID> (899) 404481136 40449 40450> <NAME> (899) 40451Pirimicarb 40452 40453> <SOL> (899) 40454-1.95 40455 40456> <SOL_classification> (899) 40457(B) medium 40458 40459> <smiles> (899) 40460CN(C)C(=O)Oc1nc(nc(C)c1C)N(C)C 40461 40462$$$$ 40463Dimethirimol 40464 RDKit 2D 40465 40466 15 15 0 0 0 0 0 0 0 0999 V2000 40467 2.3383 -1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40468 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40469 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40470 2.5972 1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40471 2.5951 3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40472 3.8933 3.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40473 3.8916 4.9570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40474 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40475 0.0000 2.7000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 40476 -1.2990 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 40477 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40478 -2.5972 -1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 40479 -2.5955 -2.7031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40480 -3.6375 -0.9049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40481 0.0000 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 40482 1 2 1 0 40483 2 3 2 0 40484 3 4 1 0 40485 4 5 1 0 40486 5 6 1 0 40487 6 7 1 0 40488 3 8 1 0 40489 8 9 1 0 40490 8 10 2 0 40491 10 11 1 0 40492 11 12 1 0 40493 12 13 1 0 40494 12 14 1 0 40495 11 15 2 0 40496 15 2 1 0 40497M END 40498> <ID> (900) 404991137 40500 40501> <NAME> (900) 40502Dimethirimol 40503 40504> <SOL> (900) 40505-2.24 40506 40507> <SOL_classification> (900) 40508(B) medium 40509 40510> <smiles> (900) 40511Cc1c(CCCC)c(O)nc(N(C)C)n1 40512 40513$$$$ 40514Cycloate 40515 RDKit 2D 40516 40517 14 14 0 0 0 0 0 0 0 0999 V2000 40518 4.9292 -5.8600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40519 3.8912 -5.2578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40520 3.8933 -3.7570 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 40521 2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40522 1.5548 -3.6021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 40523 2.5973 -1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 40524 3.8999 -0.7576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40525 4.9372 -1.3609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40526 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40527 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40528 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40529 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40530 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40531 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40532 1 2 1 0 40533 2 3 1 0 40534 3 4 1 0 40535 4 5 2 0 40536 4 6 1 0 40537 6 7 1 0 40538 7 8 1 0 40539 6 9 1 0 40540 9 10 1 0 40541 10 11 1 0 40542 11 12 1 0 40543 12 13 1 0 40544 13 14 1 0 40545 14 9 1 0 40546M END 40547> <ID> (901) 405481139 40549 40550> <NAME> (901) 40551Cycloate 40552 40553> <SOL> (901) 40554-3.4 40555 40556> <SOL_classification> (901) 40557(A) low 40558 40559> <smiles> (901) 40560CCSC(=O)N(CC)C1CCCCC1 40561 40562$$$$ 40563Methyl_Caprate 40564 RDKit 2D 40565 40566 13 12 0 0 0 0 0 0 0 0999 V2000 40567 2.6000 -1.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 40568 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40569 1.3000 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 40570 0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40571 3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40572 5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40573 6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40574 7.7999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40575 9.0999 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40576 10.3999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40577 11.6999 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40578 12.9999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40579 14.0393 0.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40580 1 2 2 0 40581 2 3 1 0 40582 3 4 1 0 40583 2 5 1 0 40584 5 6 1 0 40585 6 7 1 0 40586 7 8 1 0 40587 8 9 1 0 40588 9 10 1 0 40589 10 11 1 0 40590 11 12 1 0 40591 12 13 1 0 40592M END 40593> <ID> (902) 405941140 40595 40596> <NAME> (902) 40597Methyl_Caprate 40598 40599> <SOL> (902) 40600-4.63 40601 40602> <SOL_classification> (902) 40603(A) low 40604 40605> <smiles> (902) 40606O=C(OC)CCCCCCCCC 40607 40608$$$$ 40609Butylate 40610 RDKit 2D 40611 40612 14 13 0 0 0 0 0 0 0 0999 V2000 40613 5.2000 -1.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 40614 5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40615 3.9000 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 40616 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40617 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40618 0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40619 1.3000 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40620 3.8969 2.2508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40621 2.5961 2.9994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40622 2.5936 4.1994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40623 1.5579 2.3976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40624 6.5000 0.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 40625 7.7999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40626 8.8394 0.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40627 1 2 2 0 40628 2 3 1 0 40629 3 4 1 0 40630 4 5 1 0 40631 5 6 1 0 40632 5 7 1 0 40633 3 8 1 0 40634 8 9 1 0 40635 9 10 1 0 40636 9 11 1 0 40637 2 12 1 0 40638 12 13 1 0 40639 13 14 1 0 40640M END 40641> <ID> (903) 406421141 40643 40644> <NAME> (903) 40645Butylate 40646 40647> <SOL> (903) 40648-3.68 40649 40650> <SOL_classification> (903) 40651(A) low 40652 40653> <smiles> (903) 40654O=C(N(CC(C)C)CC(C)C)SCC 40655 40656$$$$ 4065711-Aminoundecanoic_Acid 40658 RDKit 2D 40659 40660 14 13 0 0 0 0 0 0 0 0999 V2000 40661 0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 40662 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40663 1.3000 1.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 40664 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40665 3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40666 5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40667 6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40668 7.7999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40669 9.0999 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40670 10.3999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40671 11.6999 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40672 12.9999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40673 14.2999 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40674 15.3393 0.1503 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 40675 1 2 2 0 40676 2 3 1 0 40677 2 4 1 0 40678 4 5 1 0 40679 5 6 1 0 40680 6 7 1 0 40681 7 8 1 0 40682 8 9 1 0 40683 9 10 1 0 40684 10 11 1 0 40685 11 12 1 0 40686 12 13 1 0 40687 13 14 1 0 40688M END 40689> <ID> (904) 406901142 40691 40692> <NAME> (904) 4069311-Aminoundecanoic_Acid 40694 40695> <SOL> (904) 40696-2.7 40697 40698> <SOL_classification> (904) 40699(B) medium 40700 40701> <smiles> (904) 40702O=C(O)CCCCCCCCCCN 40703 40704$$$$ 40705Triclosan 40706 RDKit 2D 40707 40708 17 18 0 0 0 0 0 0 0 0999 V2000 40709 2.5973 -1.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 40710 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40711 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40712 2.3383 1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 40713 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40714 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40715 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40716 -2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 40717 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40718 2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40719 3.8915 -3.7585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40720 3.8864 -5.2585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40721 2.5847 -6.0040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40722 1.2883 -5.2495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40723 2.5806 -7.2040 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 40724 4.9329 -3.1621 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 40725 1.2935 -3.7495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40726 1 2 1 0 40727 2 3 2 0 40728 3 4 1 0 40729 3 5 1 0 40730 5 6 2 0 40731 6 7 1 0 40732 6 8 1 0 40733 2 9 1 0 40734 9 7 2 0 40735 1 10 1 0 40736 10 11 2 0 40737 11 12 1 0 40738 12 13 2 0 40739 13 14 1 0 40740 13 15 1 0 40741 11 16 1 0 40742 10 17 1 0 40743 17 14 2 0 40744M END 40745> <ID> (905) 407461144 40747 40748> <NAME> (905) 40749Triclosan 40750 40751> <SOL> (905) 40752-4.46 40753 40754> <SOL_classification> (905) 40755(A) low 40756 40757> <smiles> (905) 40758O(c(c(O)cc(c1)Cl)c1)c(c(cc(c2)Cl)Cl)c2 40759 40760$$$$ 40761Methoxsalen 40762 RDKit 2D 40763 40764 16 18 0 0 0 0 0 0 0 0999 V2000 40765 5.6440 -1.2674 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 40766 4.6043 -0.6682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40767 4.6043 0.8382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40768 3.3044 1.5915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40769 1.9924 0.8382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40770 0.7168 1.5915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40771 -0.5831 0.8382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40772 -2.0045 1.2999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40773 -2.8792 0.0850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40774 -2.0045 -1.1298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 40775 -0.5831 -0.6682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40776 0.7168 -1.4214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40777 0.7316 -2.9221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 40778 1.7765 -3.5123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40779 1.9924 -0.6682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40780 3.3044 -1.4214 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 40781 1 2 2 0 40782 2 3 1 0 40783 3 4 2 3 40784 4 5 1 0 40785 5 6 2 0 40786 6 7 1 0 40787 7 8 1 0 40788 8 9 2 0 40789 9 10 1 0 40790 10 11 1 0 40791 11 7 2 0 40792 11 12 1 0 40793 12 13 1 0 40794 13 14 1 0 40795 12 15 2 0 40796 15 5 1 0 40797 15 16 1 0 40798 16 2 1 0 40799M END 40800> <ID> (906) 408011145 40802 40803> <NAME> (906) 40804Methoxsalen 40805 40806> <SOL> (906) 40807-3.66 40808 40809> <SOL_classification> (906) 40810(A) low 40811 40812> <smiles> (906) 40813O=C1C=Cc2cc3ccoc3c(OC)c2O1 40814 40815$$$$ 40816Norflurazon 40817 RDKit 2D 40818 40819 20 21 0 0 0 0 0 0 0 0999 V2000 40820 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40821 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40822 2.5988 1.5004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40823 3.6384 0.9011 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 40824 2.5984 2.7004 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 40825 3.6377 2.1009 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 40826 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40827 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40828 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40829 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40830 0.0000 -3.0008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 40831 -1.2978 -3.7529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40832 -2.3380 -3.1546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 40833 -1.2955 -5.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40834 -2.3337 -5.8546 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 40835 0.0048 -6.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40836 0.0102 -7.5017 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 40837 1.0513 -8.0986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40838 1.3026 -5.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40839 1.3002 -3.7488 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 40840 1 2 2 0 40841 2 3 1 0 40842 3 4 1 0 40843 3 5 1 0 40844 3 6 1 0 40845 2 7 1 0 40846 7 8 2 0 40847 8 9 1 0 40848 9 10 2 0 40849 10 1 1 0 40850 10 11 1 0 40851 11 12 1 0 40852 12 13 2 0 40853 12 14 1 0 40854 14 15 1 0 40855 14 16 2 3 40856 16 17 1 0 40857 17 18 1 0 40858 16 19 1 0 40859 19 20 2 3 40860 20 11 1 0 40861M END 40862> <ID> (907) 408631146 40864 40865> <NAME> (907) 40866Norflurazon 40867 40868> <SOL> (907) 40869-4.04 40870 40871> <SOL_classification> (907) 40872(A) low 40873 40874> <smiles> (907) 40875c1c(C(F)(F)F)cccc1N2C(=O)C(Cl)=C(NC)C=N2 40876 40877$$$$ 40878Diphenylnitrosamine 40879 RDKit 2D 40880 40881 15 16 0 0 0 0 0 0 0 0999 V2000 40882 4.9372 -1.3609 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 40883 3.8999 -0.7576 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 40884 2.5973 -1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 40885 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40886 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40887 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40888 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40889 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40890 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40891 2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40892 3.8915 -3.7585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40893 3.8864 -5.2585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40894 2.5847 -6.0040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40895 1.2883 -5.2495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40896 1.2935 -3.7495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40897 1 2 2 0 40898 2 3 1 0 40899 3 4 1 0 40900 4 5 2 0 40901 5 6 1 0 40902 6 7 2 0 40903 7 8 1 0 40904 4 9 1 0 40905 9 8 2 0 40906 3 10 1 0 40907 10 11 2 0 40908 11 12 1 0 40909 12 13 2 0 40910 13 14 1 0 40911 10 15 1 0 40912 15 14 2 0 40913M END 40914> <ID> (908) 409151147 40916 40917> <NAME> (908) 40918Diphenylnitrosamine 40919 40920> <SOL> (908) 40921-3.75 40922 40923> <SOL_classification> (908) 40924(A) low 40925 40926> <smiles> (908) 40927O=NN(c(cccc1)c1)c(cccc2)c2 40928 40929$$$$ 40930Fenfuram 40931 RDKit 2D 40932 40933 15 16 0 0 0 0 0 0 0 0999 V2000 40934 3.1347 -6.0355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40935 4.0312 -5.2378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40936 5.4984 -5.5497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 40937 6.2484 -4.2507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40938 5.2447 -3.1359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40939 3.8933 -3.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40940 2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40941 1.5548 -3.6021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 40942 2.5973 -1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 40943 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40944 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40945 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40946 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40947 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40948 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40949 1 2 1 0 40950 2 3 1 0 40951 3 4 1 0 40952 4 5 2 0 40953 5 6 1 0 40954 6 2 2 0 40955 6 7 1 0 40956 7 8 2 0 40957 7 9 1 0 40958 9 10 1 0 40959 10 11 2 0 40960 11 12 1 0 40961 12 13 2 0 40962 13 14 1 0 40963 14 15 2 0 40964 15 10 1 0 40965M END 40966> <ID> (909) 409671149 40968 40969> <NAME> (909) 40970Fenfuram 40971 40972> <SOL> (909) 40973-3.3 40974 40975> <SOL_classification> (909) 40976(A) low 40977 40978> <smiles> (909) 40979Cc1occc1C(=O)Nc2ccccc2 40980 40981$$$$ 40982Dapsone 40983 RDKit 2D 40984 40985 17 18 0 0 0 0 0 0 0 0999 V2000 40986 2.5984 -2.7004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 40987 2.5988 -1.5004 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 40988 1.5595 -2.1002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 40989 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40990 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40991 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40992 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40993 -2.3383 1.3500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 40994 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40995 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40996 3.8990 -0.7508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40997 5.1976 -1.5016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40998 6.4971 -0.7525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40999 6.4980 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41000 7.5377 1.3469 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 41001 5.1995 1.4984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41002 3.9000 0.7492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41003 1 2 2 0 41004 2 3 2 0 41005 2 4 1 0 41006 4 5 2 0 41007 5 6 1 0 41008 6 7 2 0 41009 7 8 1 0 41010 7 9 1 0 41011 4 10 1 0 41012 10 9 2 0 41013 2 11 1 0 41014 11 12 2 0 41015 12 13 1 0 41016 13 14 2 0 41017 14 15 1 0 41018 14 16 1 0 41019 11 17 1 0 41020 17 16 2 0 41021M END 41022> <ID> (910) 410231150 41024 41025> <NAME> (910) 41026Dapsone 41027 41028> <SOL> (910) 41029-2.82 41030 41031> <SOL_classification> (910) 41032(B) medium 41033 41034> <smiles> (910) 41035O=S(=O)(c(ccc(N)c1)c1)c(ccc(N)c2)c2 41036 41037$$$$ 41038Buturon 41039 RDKit 2D 41040 41041 16 16 0 0 0 0 0 0 0 0999 V2000 41042 2.8509 -5.8560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41043 3.8912 -5.2578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41044 5.1894 -6.0109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41045 6.2274 -6.6130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41046 3.8933 -3.7570 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 41047 4.9336 -3.1588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41048 2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41049 1.5548 -3.6021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 41050 2.5973 -1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 41051 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41052 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41053 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41054 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41055 -2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 41056 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41057 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41058 1 2 1 0 41059 2 3 1 0 41060 3 4 3 0 41061 2 5 1 0 41062 5 6 1 0 41063 5 7 1 0 41064 7 8 2 0 41065 7 9 1 0 41066 9 10 1 0 41067 10 11 2 0 41068 11 12 1 0 41069 12 13 2 0 41070 13 14 1 0 41071 13 15 1 0 41072 15 16 2 0 41073 16 10 1 0 41074M END 41075> <ID> (911) 410761151 41077 41078> <NAME> (911) 41079Buturon 41080 41081> <SOL> (911) 41082-3.9 41083 41084> <SOL_classification> (911) 41085(A) low 41086 41087> <smiles> (911) 41088CC(C#C)N(C)C(=O)Nc1ccc(Cl)cc1 41089 41090$$$$ 41091Sulfisomidine 41092 RDKit 2D 41093 41094 19 20 0 0 0 0 0 0 0 0999 V2000 41095 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41096 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41097 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41098 0.0000 2.7000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 41099 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41100 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41101 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41102 0.0000 -3.0008 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 41103 1.0394 -3.6005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 41104 0.0006 -4.2008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 41105 -1.2993 -3.7521 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 41106 -1.2993 -5.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41107 -2.5968 -6.0056 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 41108 -2.5937 -7.5056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41109 -3.6317 -8.1077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41110 -1.2931 -8.2530 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 41111 0.0044 -7.5003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41112 1.0448 -8.0982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41113 0.0013 -6.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41114 1 2 2 0 41115 2 3 1 0 41116 3 4 1 0 41117 3 5 2 0 41118 5 6 1 0 41119 6 7 2 0 41120 7 1 1 0 41121 7 8 1 0 41122 8 9 2 0 41123 8 10 2 0 41124 8 11 1 0 41125 11 12 1 0 41126 12 13 2 0 41127 13 14 1 0 41128 14 15 1 0 41129 14 16 2 0 41130 16 17 1 0 41131 17 18 1 0 41132 17 19 2 0 41133 19 12 1 0 41134M END 41135> <ID> (912) 411361152 41137 41138> <NAME> (912) 41139Sulfisomidine 41140 41141> <SOL> (912) 41142-2.24 41143 41144> <SOL_classification> (912) 41145(B) medium 41146 41147> <smiles> (912) 41148c1cc(N)ccc1S(=O)(=O)Nc2nc(C)nc(C)c2 41149 41150$$$$ 41151Carbetamide 41152 RDKit 2D 41153 41154 17 17 0 0 0 0 0 0 0 0999 V2000 41155 6.4838 -9.4648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41156 6.4855 -8.2648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41157 5.1873 -7.5117 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 41158 5.1894 -6.0109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41159 6.2297 -5.4127 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 41160 3.8912 -5.2578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41161 2.8509 -5.8560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41162 3.8933 -3.7570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 41163 2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41164 1.5548 -3.6021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 41165 2.5973 -1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 41166 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41167 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41168 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41169 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41170 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41171 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41172 1 2 1 0 41173 2 3 1 0 41174 3 4 1 0 41175 4 5 2 0 41176 4 6 1 0 41177 6 7 1 0 41178 6 8 1 0 41179 8 9 1 0 41180 9 10 2 0 41181 9 11 1 0 41182 11 12 1 0 41183 12 13 2 0 41184 13 14 1 0 41185 14 15 2 0 41186 15 16 1 0 41187 16 17 2 0 41188 17 12 1 0 41189M END 41190> <ID> (913) 411911154 41192 41193> <NAME> (913) 41194Carbetamide 41195 41196> <SOL> (913) 41197-1.83 41198 41199> <SOL_classification> (913) 41200(B) medium 41201 41202> <smiles> (913) 41203CCNC(=O)C(C)OC(=O)Nc1ccccc1 41204 41205$$$$ 41206Glybuthiazole 41207 RDKit 2D 41208 41209 20 21 0 0 0 0 0 0 0 0999 V2000 41210 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41211 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41212 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41213 0.0000 2.7000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 41214 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41215 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41216 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41217 0.0000 -3.0008 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 41218 1.0394 -3.6005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 41219 0.0006 -4.2008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 41220 -1.2993 -3.7521 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 41221 -1.2993 -5.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41222 -2.5110 -6.1152 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 41223 -2.0445 -7.5408 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 41224 -0.5445 -7.5378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41225 0.3386 -8.7480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41226 -0.1465 -9.8456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41227 1.5317 -8.6198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41228 1.0464 -9.7171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41229 -0.0840 -6.1102 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 41230 1 2 2 0 41231 2 3 1 0 41232 3 4 1 0 41233 3 5 2 0 41234 5 6 1 0 41235 6 7 2 0 41236 7 1 1 0 41237 7 8 1 0 41238 8 9 2 0 41239 8 10 2 0 41240 8 11 1 0 41241 11 12 1 0 41242 12 13 2 0 41243 13 14 1 0 41244 14 15 2 0 41245 15 16 1 0 41246 16 17 1 0 41247 16 18 1 0 41248 16 19 1 0 41249 15 20 1 0 41250 20 12 1 0 41251M END 41252> <ID> (914) 412531155 41254 41255> <NAME> (914) 41256Glybuthiazole 41257 41258> <SOL> (914) 41259-3.74 41260 41261> <SOL_classification> (914) 41262(A) low 41263 41264> <smiles> (914) 41265c1cc(N)ccc1S(=O)(=O)Nc2nnc(C(C)(C)C)s2 41266 41267$$$$ 41268Isoamyl_Salicylate 41269 RDKit 2D 41270 41271 15 15 0 0 0 0 0 0 0 0999 V2000 41272 3.6375 -0.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 41273 2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41274 2.5951 -3.0039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 41275 3.8933 -3.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41276 3.8912 -5.2578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41277 5.1894 -6.0109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41278 5.1877 -7.2109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41279 6.2297 -5.4127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41280 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41281 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41282 2.3383 1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 41283 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41284 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41285 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41286 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41287 1 2 2 0 41288 2 3 1 0 41289 3 4 1 0 41290 4 5 1 0 41291 5 6 1 0 41292 6 7 1 0 41293 6 8 1 0 41294 2 9 1 0 41295 9 10 2 0 41296 10 11 1 0 41297 10 12 1 0 41298 12 13 2 0 41299 13 14 1 0 41300 9 15 1 0 41301 15 14 2 0 41302M END 41303> <ID> (915) 413041156 41305 41306> <NAME> (915) 41307Isoamyl_Salicylate 41308 41309> <SOL> (915) 41310-3.16 41311 41312> <SOL_classification> (915) 41313(A) low 41314 41315> <smiles> (915) 41316O=C(OCCC(C)C)c(c(O)ccc1)c1 41317 41318$$$$ 41319Tolbutamide 41320 RDKit 2D 41321 41322 18 18 0 0 0 0 0 0 0 0999 V2000 41323 5.1984 -2.7012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 41324 5.1988 -1.5012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41325 6.4990 -0.7516 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 41326 7.7988 -1.5020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41327 9.0990 -0.7525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41328 10.3987 -1.5029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41329 11.4383 -0.9035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41330 3.8990 -0.7508 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 41331 2.5988 -1.5004 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 41332 3.6377 -2.1009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 41333 2.5984 -2.7004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 41334 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41335 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41336 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41337 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41338 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41339 -2.3383 1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41340 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41341 1 2 2 0 41342 2 3 1 0 41343 3 4 1 0 41344 4 5 1 0 41345 5 6 1 0 41346 6 7 1 0 41347 2 8 1 0 41348 8 9 1 0 41349 9 10 2 0 41350 9 11 2 0 41351 9 12 1 0 41352 12 13 2 0 41353 13 14 1 0 41354 14 15 2 0 41355 15 16 1 0 41356 15 17 1 0 41357 12 18 1 0 41358 18 16 2 0 41359M END 41360> <ID> (916) 413611157 41362 41363> <NAME> (916) 41364Tolbutamide 41365 41366> <SOL> (916) 41367-3.39 41368 41369> <SOL_classification> (916) 41370(A) low 41371 41372> <smiles> (916) 41373O=C(NCCCC)NS(=O)(=O)c(ccc(c1)C)c1 41374 41375$$$$ 41376Tributylamine 41377 RDKit 2D 41378 41379 13 12 0 0 0 0 0 0 0 0999 V2000 41380 5.2000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 41381 3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41382 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41383 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41384 0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41385 6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41386 7.7999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41387 9.0999 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41388 10.1394 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41389 5.2030 -1.5008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41390 6.5039 -2.2494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41391 6.5070 -3.7502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41392 7.5470 -4.3487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41393 1 2 1 0 41394 2 3 1 0 41395 3 4 1 0 41396 4 5 1 0 41397 1 6 1 0 41398 6 7 1 0 41399 7 8 1 0 41400 8 9 1 0 41401 1 10 1 0 41402 10 11 1 0 41403 11 12 1 0 41404 12 13 1 0 41405M END 41406> <ID> (917) 414071159 41408 41409> <NAME> (917) 41410Tributylamine 41411 41412> <SOL> (917) 41413-3.12 41414 41415> <SOL_classification> (917) 41416(A) low 41417 41418> <smiles> (917) 41419N(CCCC)(CCCC)CCCC 41420 41421$$$$ 41422Niclosamide 41423 RDKit 2D 41424 41425 21 22 0 0 0 0 0 0 0 0999 V2000 41426 2.3383 -1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 41427 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41428 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41429 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41430 -0.0031 3.0008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 41431 -1.0432 3.5993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 41432 1.0351 3.6026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 41433 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41434 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41435 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41436 -0.0031 -3.0008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 41437 -1.3039 -3.7494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41438 -2.3421 -3.1476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 41439 -1.3070 -5.2502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41440 -0.0079 -6.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41441 -0.0080 -7.5003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41442 1.0312 -8.1004 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 41443 -1.3070 -8.2503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41444 -2.6060 -7.5003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41445 -2.6060 -6.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41446 -3.6452 -5.4003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 41447 1 2 1 0 41448 2 3 2 0 41449 3 4 1 0 41450 4 5 1 0 41451 5 6 1 0 41452 5 7 2 0 41453 4 8 2 0 41454 8 9 1 0 41455 9 10 2 0 41456 10 2 1 0 41457 10 11 1 0 41458 11 12 1 0 41459 12 13 2 0 41460 12 14 1 0 41461 14 15 2 0 41462 15 16 1 0 41463 16 17 1 0 41464 16 18 2 0 41465 18 19 1 0 41466 19 20 2 0 41467 20 14 1 0 41468 20 21 1 0 41469M CHG 2 5 1 6 -1 41470M END 41471> <ID> (918) 414721160 41473 41474> <NAME> (918) 41475Niclosamide 41476 41477> <SOL> (918) 41478-4.7 41479 41480> <SOL_classification> (918) 41481(A) low 41482 41483> <smiles> (918) 41484Clc1cc(N(=O)(=O))ccc1NC(=O)c2cc(Cl)ccc2O 41485 41486$$$$ 41487Niflumic_Acid 41488 RDKit 2D 41489 41490 20 21 0 0 0 0 0 0 0 0999 V2000 41491 2.6024 -2.6977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 41492 2.6003 -1.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41493 3.6387 -0.8963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 41494 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41495 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41496 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41497 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41498 -1.2990 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 41499 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41500 -0.0031 -3.0008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 41501 -1.3039 -3.7494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41502 -1.3092 -5.2494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41503 -2.6108 -5.9949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41504 -2.6160 -7.4957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41505 -1.5792 -8.1000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 41506 -3.6575 -8.0918 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 41507 -2.6207 -8.6957 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 41508 -3.9072 -5.2404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41509 -3.9020 -3.7404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41510 -2.6004 -2.9949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41511 1 2 1 0 41512 2 3 2 0 41513 2 4 1 0 41514 4 5 2 0 41515 5 6 1 0 41516 6 7 2 0 41517 7 8 1 0 41518 8 9 2 0 41519 9 4 1 0 41520 9 10 1 0 41521 10 11 1 0 41522 11 12 2 0 41523 12 13 1 0 41524 13 14 1 0 41525 14 15 1 0 41526 14 16 1 0 41527 14 17 1 0 41528 13 18 2 0 41529 18 19 1 0 41530 19 20 2 0 41531 20 11 1 0 41532M END 41533> <ID> (919) 415341161 41535 41536> <NAME> (919) 41537Niflumic_Acid 41538 41539> <SOL> (919) 41540-4.17 41541 41542> <SOL_classification> (919) 41543(A) low 41544 41545> <smiles> (919) 41546OC(=O)c1cccnc1Nc2cc(C(F)(F)F)ccc2 41547 41548$$$$ 41549Phenanthridine 41550 RDKit 2D 41551 41552 14 16 0 0 0 0 0 0 0 0999 V2000 41553 -3.4277 -1.5498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41554 -3.4277 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41555 -2.1332 0.6928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41556 -0.8205 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41557 -0.8205 -1.5498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41558 -2.1332 -2.2973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41559 0.4558 -2.2973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41560 1.7503 -1.5498 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 41561 1.7503 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41562 3.0631 0.6928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41563 3.0631 2.1879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41564 1.7503 2.9537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41565 0.4558 2.1879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41566 0.4558 0.6928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41567 1 2 2 0 41568 2 3 1 0 41569 3 4 2 0 41570 4 5 1 0 41571 5 6 2 0 41572 6 1 1 0 41573 5 7 1 0 41574 7 8 2 0 41575 8 9 1 0 41576 9 10 2 0 41577 10 11 1 0 41578 11 12 2 0 41579 12 13 1 0 41580 13 14 2 0 41581 14 4 1 0 41582 14 9 1 0 41583M END 41584> <ID> (920) 415851162 41586 41587> <NAME> (920) 41588Phenanthridine 41589 41590> <SOL> (920) 41591-2.78 41592 41593> <SOL_classification> (920) 41594(B) medium 41595 41596> <smiles> (920) 41597c1ccc2c(c1)cnc3ccccc23 41598 41599$$$$ 41600Carbanilide 41601 RDKit 2D 41602 41603 16 17 0 0 0 0 0 0 0 0999 V2000 41604 1.5548 -3.6021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 41605 2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41606 2.5973 -1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 41607 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41608 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41609 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41610 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41611 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41612 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41613 3.8933 -3.7570 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 41614 3.8912 -5.2578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41615 5.1876 -6.0124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41616 5.1824 -7.5124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41617 3.8808 -8.2579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41618 2.5844 -7.5034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41619 2.5895 -6.0034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41620 1 2 2 0 41621 2 3 1 0 41622 3 4 1 0 41623 4 5 2 0 41624 5 6 1 0 41625 6 7 2 0 41626 7 8 1 0 41627 4 9 1 0 41628 9 8 2 0 41629 2 10 1 0 41630 10 11 1 0 41631 11 12 2 0 41632 12 13 1 0 41633 13 14 2 0 41634 14 15 1 0 41635 11 16 1 0 41636 16 15 2 0 41637M END 41638> <ID> (921) 416391164 41640 41641> <NAME> (921) 41642Carbanilide 41643 41644> <SOL> (921) 41645-3.15 41646 41647> <SOL_classification> (921) 41648(A) low 41649 41650> <smiles> (921) 41651O=C(Nc(cccc1)c1)Nc(cccc2)c2 41652 41653$$$$ 41654Pyracarbolid 41655 RDKit 2D 41656 41657 16 17 0 0 0 0 0 0 0 0999 V2000 41658 2.3383 -1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41659 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41660 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41661 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41662 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41663 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41664 0.0000 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 41665 2.5972 1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41666 3.6375 0.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 41667 2.5951 3.0039 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 41668 3.8933 3.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41669 3.8933 5.2571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41670 5.1924 6.0071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41671 6.4914 5.2571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41672 6.4915 3.7571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41673 5.1925 3.0071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41674 1 2 1 0 41675 2 3 2 3 41676 3 4 1 0 41677 4 5 1 0 41678 5 6 1 0 41679 6 7 1 0 41680 7 2 1 0 41681 3 8 1 0 41682 8 9 2 0 41683 8 10 1 0 41684 10 11 1 0 41685 11 12 2 0 41686 12 13 1 0 41687 13 14 2 0 41688 14 15 1 0 41689 15 16 2 0 41690 16 11 1 0 41691M END 41692> <ID> (922) 416931165 41694 41695> <NAME> (922) 41696Pyracarbolid 41697 41698> <SOL> (922) 41699-2.56 41700 41701> <SOL_classification> (922) 41702(B) medium 41703 41704> <smiles> (922) 41705CC1=C(CCCO1)C(=O)Nc2ccccc2 41706 41707$$$$ 41708Pyrolan 41709 RDKit 2D 41710 41711 18 19 0 0 0 0 0 0 0 0999 V2000 41712 7.1275 2.9011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41713 5.9880 2.5249 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 41714 5.0928 3.3240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41715 5.6819 1.0557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41716 6.5772 0.2566 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 41717 4.2567 0.5852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 41718 3.9511 -0.8815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41719 4.9531 -1.9978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41720 4.2010 -3.2956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41721 4.6873 -4.3927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41722 2.7343 -2.9815 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 41723 2.5987 -1.5004 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 41724 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41725 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41726 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41727 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41728 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41729 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41730 1 2 1 0 41731 2 3 1 0 41732 2 4 1 0 41733 4 5 2 0 41734 4 6 1 0 41735 6 7 1 0 41736 7 8 2 0 41737 8 9 1 0 41738 9 10 1 0 41739 9 11 2 0 41740 11 12 1 0 41741 12 7 1 0 41742 12 13 1 0 41743 13 14 2 0 41744 14 15 1 0 41745 15 16 2 0 41746 16 17 1 0 41747 17 18 2 0 41748 18 13 1 0 41749M END 41750> <ID> (923) 417511166 41752 41753> <NAME> (923) 41754Pyrolan 41755 41756> <SOL> (923) 41757-2.09 41758 41759> <SOL_classification> (923) 41760(B) medium 41761 41762> <smiles> (923) 41763CN(C)C(=O)Oc1cc(C)nn1c2ccccc2 41764 41765$$$$ 41766Acetyl_Sulfisoxazole 41767 RDKit 2D 41768 41769 21 22 0 0 0 0 0 0 0 0999 V2000 41770 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41771 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41772 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41773 0.0000 2.7000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 41774 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41775 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41776 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41777 0.0000 -3.0008 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 41778 1.0394 -3.6005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 41779 0.0006 -4.2008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 41780 -1.2993 -3.7521 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 41781 -2.6008 -3.0047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41782 -3.6390 -3.6066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 41783 -2.6033 -1.8047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41784 -1.2993 -5.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41785 -0.0839 -6.1102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 41786 -0.5445 -7.5378 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 41787 -2.0445 -7.5408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41788 -2.7479 -8.5131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41789 -2.5110 -6.1152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41790 -3.6508 -5.7400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41791 1 2 2 0 41792 2 3 1 0 41793 3 4 1 0 41794 3 5 2 0 41795 5 6 1 0 41796 6 7 2 0 41797 7 1 1 0 41798 7 8 1 0 41799 8 9 2 0 41800 8 10 2 0 41801 8 11 1 0 41802 11 12 1 0 41803 12 13 2 0 41804 12 14 1 0 41805 11 15 1 0 41806 15 16 1 0 41807 16 17 1 0 41808 17 18 2 0 41809 18 19 1 0 41810 18 20 1 0 41811 20 15 2 0 41812 20 21 1 0 41813M END 41814> <ID> (924) 418151167 41816 41817> <NAME> (924) 41818Acetyl_Sulfisoxazole 41819 41820> <SOL> (924) 41821-3.59 41822 41823> <SOL_classification> (924) 41824(A) low 41825 41826> <smiles> (924) 41827c1cc(N)ccc1S(=O)(=O)N(C(=O)C)c2onc(C)c2C 41828 41829$$$$ 41830Medinoterb_Acetate 41831 RDKit 2D 41832 41833 21 21 0 0 0 0 0 0 0 0999 V2000 41834 1.5548 -3.6021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41835 2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41836 3.6331 -3.6060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 41837 2.5973 -1.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 41838 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41839 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41840 2.5972 1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 41841 2.5955 2.7031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 41842 3.6375 0.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 41843 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41844 0.0000 2.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41845 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41846 -2.6003 1.4977 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 41847 -3.6387 0.8962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 41848 -2.6024 2.6977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 41849 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41850 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41851 0.0000 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41852 -1.0388 -3.6015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41853 1.0394 -3.6005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41854 0.0006 -4.2008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41855 1 2 1 0 41856 2 3 2 0 41857 2 4 1 0 41858 4 5 1 0 41859 5 6 2 0 41860 6 7 1 0 41861 7 8 1 0 41862 7 9 2 0 41863 6 10 1 0 41864 10 11 1 0 41865 10 12 2 0 41866 12 13 1 0 41867 13 14 1 0 41868 13 15 2 0 41869 12 16 1 0 41870 16 17 2 0 41871 17 5 1 0 41872 17 18 1 0 41873 18 19 1 0 41874 18 20 1 0 41875 18 21 1 0 41876M CHG 4 7 1 8 -1 13 1 14 -1 41877M END 41878> <ID> (925) 418791169 41880 41881> <NAME> (925) 41882Medinoterb_Acetate 41883 41884> <SOL> (925) 41885-4.47 41886 41887> <SOL_classification> (925) 41888(A) low 41889 41890> <smiles> (925) 41891CC(=O)Oc1c(N(=O)(=O))c(C)c(N(=O)(=O))cc1C(C)(C)C 41892 41893$$$$ 41894Ethofumesate 41895 RDKit 2D 41896 41897 19 20 0 0 0 0 0 0 0 0999 V2000 41898 6.0207 1.3637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41899 4.8208 1.3475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41900 4.0872 0.0382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 41901 2.5889 0.0182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41902 1.7138 1.2033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 41903 0.2917 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41904 -1.0028 1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41905 -2.3155 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41906 -2.3155 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41907 -3.6187 -1.4919 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 41908 -3.6267 -2.9927 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 41909 -2.5905 -3.5979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41910 -4.6688 -3.5878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 41911 -3.6326 -4.1927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 41912 -1.0028 -1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41913 0.2917 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41914 1.7138 -1.2033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41915 0.9024 -2.0874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41916 2.8923 -1.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41917 1 2 1 0 41918 2 3 1 0 41919 3 4 1 0 41920 4 5 1 0 41921 5 6 1 0 41922 6 7 2 0 41923 7 8 1 0 41924 8 9 2 0 41925 9 10 1 0 41926 10 11 1 0 41927 11 12 1 0 41928 11 13 2 0 41929 11 14 2 0 41930 9 15 1 0 41931 15 16 2 0 41932 16 6 1 0 41933 16 17 1 0 41934 17 4 1 0 41935 17 18 1 0 41936 17 19 1 0 41937M END 41938> <ID> (926) 419391170 41940 41941> <NAME> (926) 41942Ethofumesate 41943 41944> <SOL> (926) 41945-3.42 41946 41947> <SOL_classification> (926) 41948(A) low 41949 41950> <smiles> (926) 41951CCOC2Oc1ccc(OS(C)(=O)=O)cc1C2(C)C 41952 41953$$$$ 41954Ibuproxam 41955 RDKit 2D 41956 41957 16 16 0 0 0 0 0 0 0 0999 V2000 41958 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41959 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41960 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41961 -0.0031 3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41962 -1.3039 3.7494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41963 -1.3064 4.9494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41964 -2.3421 3.1476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41965 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41966 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41967 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41968 0.0031 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41969 -1.0351 -3.6026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41970 1.3039 -3.7494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41971 2.3421 -3.1476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 41972 1.3070 -5.2502 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 41973 2.3471 -5.8487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 41974 1 2 2 0 41975 2 3 1 0 41976 3 4 1 0 41977 4 5 1 0 41978 5 6 1 0 41979 5 7 1 0 41980 3 8 2 0 41981 8 9 1 0 41982 9 10 2 0 41983 10 1 1 0 41984 10 11 1 0 41985 11 12 1 0 41986 11 13 1 0 41987 13 14 2 0 41988 13 15 1 0 41989 15 16 1 0 41990M END 41991> <ID> (927) 419921171 41993 41994> <NAME> (927) 41995Ibuproxam 41996 41997> <SOL> (927) 41998-3.04 41999 42000> <SOL_classification> (927) 42001(A) low 42002 42003> <smiles> (927) 42004c1cc(CC(C)C)ccc1C(C)C(=O)NO 42005 42006$$$$ 42007Salbutamol 42008 RDKit 2D 42009 42010 17 17 0 0 0 0 0 0 0 0999 V2000 42011 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42012 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42013 2.6003 1.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42014 3.6387 0.8963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 42015 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42016 0.0000 2.7000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 42017 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42018 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42019 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42020 0.0031 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42021 -1.0351 -3.6026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 42022 1.3039 -3.7494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42023 1.3070 -5.2502 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 42024 2.6078 -5.9988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42025 2.6103 -7.1988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42026 3.6482 -6.5968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42027 3.6460 -5.3970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42028 1 2 2 0 42029 2 3 1 0 42030 3 4 1 0 42031 2 5 1 0 42032 5 6 1 0 42033 5 7 2 0 42034 7 8 1 0 42035 8 9 2 0 42036 9 1 1 0 42037 9 10 1 0 42038 10 11 1 0 42039 10 12 1 0 42040 12 13 1 0 42041 13 14 1 0 42042 14 15 1 0 42043 14 16 1 0 42044 14 17 1 0 42045M END 42046> <ID> (928) 420471172 42048 42049> <NAME> (928) 42050Salbutamol 42051 42052> <SOL> (928) 42053-1.22 42054 42055> <SOL_classification> (928) 42056(B) medium 42057 42058> <smiles> (928) 42059c1c(CO)c(O)ccc1C(O)CNC(C)(C)C 42060 42061$$$$ 42062Methyl_Laurate 42063 RDKit 2D 42064 42065 15 14 0 0 0 0 0 0 0 0999 V2000 42066 2.6000 -1.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 42067 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42068 1.3000 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 42069 0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42070 3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42071 5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42072 6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42073 7.7999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42074 9.0999 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42075 10.3999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42076 11.6999 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42077 12.9999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42078 14.2999 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42079 15.5999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42080 16.6393 0.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42081 1 2 2 0 42082 2 3 1 0 42083 3 4 1 0 42084 2 5 1 0 42085 5 6 1 0 42086 6 7 1 0 42087 7 8 1 0 42088 8 9 1 0 42089 9 10 1 0 42090 10 11 1 0 42091 11 12 1 0 42092 12 13 1 0 42093 13 14 1 0 42094 14 15 1 0 42095M END 42096> <ID> (929) 420971174 42098 42099> <NAME> (929) 42100Methyl_Laurate 42101 42102> <SOL> (929) 42103-4.69 42104 42105> <SOL_classification> (929) 42106(A) low 42107 42108> <smiles> (929) 42109O=C(OC)CCCCCCCCCCC 42110 42111$$$$ 42112o,p'-DDE 42113 RDKit 2D 42114 42115 18 19 0 0 0 0 0 0 0 0999 V2000 42116 3.6472 -3.5953 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 42117 2.6060 -2.9986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42118 2.6003 -1.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42119 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42120 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42121 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42122 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42123 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42124 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42125 0.0000 -2.7000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 42126 3.8990 -0.7455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42127 5.2007 -1.4909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42128 6.4972 -0.7364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42129 6.4920 0.7636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42130 5.1903 1.5091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42131 3.8939 0.7546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42132 7.5291 1.3672 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 42133 1.5689 -3.6022 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 42134 1 2 1 0 42135 2 3 2 3 42136 3 4 1 0 42137 4 5 2 0 42138 5 6 1 0 42139 6 7 2 0 42140 7 8 1 0 42141 8 9 2 0 42142 9 4 1 0 42143 9 10 1 0 42144 3 11 1 0 42145 11 12 2 0 42146 12 13 1 0 42147 13 14 2 0 42148 14 15 1 0 42149 15 16 2 0 42150 16 11 1 0 42151 14 17 1 0 42152 2 18 1 0 42153M END 42154> <ID> (930) 421551175 42156 42157> <NAME> (930) 42158o,p'-DDE 42159 42160> <SOL> (930) 42161-6.36 42162 42163> <SOL_classification> (930) 42164(A) low 42165 42166> <smiles> (930) 42167ClC(=C(c1ccccc1Cl)c2ccc(cc2)Cl)Cl 42168 42169$$$$ 42170Alizarin 42171 RDKit 2D 42172 42173 18 20 0 0 0 0 0 0 0 0999 V2000 42174 0.0037 -2.7002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 42175 0.0000 -1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42176 1.2806 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42177 1.2806 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42178 0.0000 1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42179 0.0037 2.7002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 42180 -1.2989 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42181 -2.5978 1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42182 -2.5978 2.7002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 42183 -3.8968 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42184 -4.9360 1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 42185 -3.8968 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42186 -2.5978 -1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42187 2.5978 1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42188 3.8968 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42189 3.8968 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42190 2.5978 -1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42191 -1.2989 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42192 1 2 2 0 42193 2 3 1 0 42194 3 4 2 0 42195 4 5 1 0 42196 5 6 2 0 42197 5 7 1 0 42198 7 8 1 0 42199 8 9 1 0 42200 8 10 2 0 42201 10 11 1 0 42202 10 12 1 0 42203 12 13 2 0 42204 4 14 1 0 42205 14 15 2 0 42206 15 16 1 0 42207 3 17 1 0 42208 17 16 2 0 42209 2 18 1 0 42210 18 7 2 0 42211 18 13 1 0 42212M END 42213> <ID> (931) 422141176 42215 42216> <NAME> (931) 42217Alizarin 42218 42219> <SOL> (931) 42220-2.78 42221 42222> <SOL_classification> (931) 42223(B) medium 42224 42225> <smiles> (931) 42226O=C(c(c(C(=O)c1c(O)c(O)cc2)ccc3)c3)c12 42227 42228$$$$ 42229Difluron 42230 RDKit 2D 42231 42232 21 22 0 0 0 0 0 0 0 0999 V2000 42233 4.9336 -3.1588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 42234 3.8933 -3.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42235 2.5951 -3.0039 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 42236 2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42237 3.6375 -0.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 42238 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42239 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42240 2.3383 1.3500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 42241 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42242 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42243 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42244 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42245 0.0000 -2.7000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 42246 3.8912 -5.2578 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 42247 5.1894 -6.0109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42248 5.1895 -7.5109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42249 6.4885 -8.2610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42250 7.7875 -7.5110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42251 7.7876 -6.0110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42252 8.8268 -8.1110 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 42253 6.4885 -5.2610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42254 1 2 2 0 42255 2 3 1 0 42256 3 4 1 0 42257 4 5 2 0 42258 4 6 1 0 42259 6 7 2 0 42260 7 8 1 0 42261 7 9 1 0 42262 9 10 2 0 42263 10 11 1 0 42264 6 12 1 0 42265 12 11 2 0 42266 12 13 1 0 42267 2 14 1 0 42268 14 15 1 0 42269 15 16 2 0 42270 16 17 1 0 42271 17 18 2 0 42272 18 19 1 0 42273 18 20 1 0 42274 15 21 1 0 42275 21 19 2 0 42276M END 42277> <ID> (932) 422781177 42279 42280> <NAME> (932) 42281Difluron 42282 42283> <SOL> (932) 42284-6.02 42285 42286> <SOL_classification> (932) 42287(A) low 42288 42289> <smiles> (932) 42290O=C(NC(=O)c(c(F)ccc1)c1F)Nc(ccc(c2)Cl)c2 42291 42292$$$$ 422932-Phenyl-3,1-benzoxazin-4-one 42294 RDKit 2D 42295 42296 17 19 0 0 0 0 0 0 0 0999 V2000 42297 -2.6111 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42298 -2.6111 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42299 -1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42300 0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42301 1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42302 1.2964 -2.6973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 42303 2.5929 -0.7486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 42304 2.5929 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42305 3.8926 1.4990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42306 3.8951 2.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42307 5.1953 3.7469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42308 6.4931 2.9949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42309 6.4907 1.4949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42310 5.1905 0.7469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42311 1.2964 1.4973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 42312 0.0000 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42313 -1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42314 1 2 2 0 42315 2 3 1 0 42316 3 4 2 0 42317 4 5 1 0 42318 5 6 2 0 42319 5 7 1 0 42320 7 8 2 3 42321 8 9 1 0 42322 9 10 2 0 42323 10 11 1 0 42324 11 12 2 0 42325 12 13 1 0 42326 13 14 2 0 42327 14 9 1 0 42328 8 15 1 0 42329 15 16 1 0 42330 16 4 1 0 42331 16 17 2 0 42332 17 1 1 0 42333M END 42334> <ID> (933) 423351179 42336 42337> <NAME> (933) 423382-Phenyl-3,1-benzoxazin-4-one 42339 42340> <SOL> (933) 42341-4.61 42342 42343> <SOL_classification> (933) 42344(A) low 42345 42346> <smiles> (933) 42347c1ccc2C(=O)N=C(c3ccccc3)Oc2c1 42348 42349$$$$ 42350o,p'-DDD 42351 RDKit 2D 42352 42353 18 19 0 0 0 0 0 0 0 0999 V2000 42354 4.9372 -1.3609 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 42355 3.8999 -0.7576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42356 3.9040 0.4424 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 42357 2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42358 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42359 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42360 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42361 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42362 -2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 42363 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42364 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42365 2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42366 1.2935 -3.7495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42367 1.2883 -5.2495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42368 2.5847 -6.0040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42369 3.8864 -5.2585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42370 3.8915 -3.7585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42371 4.9329 -3.1621 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 42372 1 2 1 0 42373 2 3 1 0 42374 2 4 1 0 42375 4 5 1 0 42376 5 6 2 0 42377 6 7 1 0 42378 7 8 2 0 42379 8 9 1 0 42380 8 10 1 0 42381 10 11 2 0 42382 11 5 1 0 42383 4 12 1 0 42384 12 13 2 0 42385 13 14 1 0 42386 14 15 2 0 42387 15 16 1 0 42388 16 17 2 0 42389 17 12 1 0 42390 17 18 1 0 42391M END 42392> <ID> (934) 423931180 42394 42395> <NAME> (934) 42396o,p'-DDD 42397 42398> <SOL> (934) 42399-6.51 42400 42401> <SOL_classification> (934) 42402(A) low 42403 42404> <smiles> (934) 42405ClC(Cl)C(c1ccc(Cl)cc1)c2ccccc2Cl 42406 42407$$$$ 42408Flufenamic_Acid 42409 RDKit 2D 42410 42411 20 21 0 0 0 0 0 0 0 0999 V2000 42412 2.6024 -2.6977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 42413 2.6003 -1.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42414 3.6387 -0.8963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 42415 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42416 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42417 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42418 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42419 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42420 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42421 -0.0031 -3.0008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 42422 -1.3039 -3.7494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42423 -1.3092 -5.2494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42424 -2.6108 -5.9949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42425 -2.6160 -7.4957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42426 -1.5792 -8.1000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 42427 -3.6575 -8.0918 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 42428 -2.6207 -8.6957 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 42429 -3.9072 -5.2404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42430 -3.9020 -3.7404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42431 -2.6004 -2.9949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42432 1 2 1 0 42433 2 3 2 0 42434 2 4 1 0 42435 4 5 2 0 42436 5 6 1 0 42437 6 7 2 0 42438 7 8 1 0 42439 8 9 2 0 42440 9 4 1 0 42441 9 10 1 0 42442 10 11 1 0 42443 11 12 2 0 42444 12 13 1 0 42445 13 14 1 0 42446 14 15 1 0 42447 14 16 1 0 42448 14 17 1 0 42449 13 18 2 0 42450 18 19 1 0 42451 19 20 2 0 42452 20 11 1 0 42453M END 42454> <ID> (935) 424551181 42456 42457> <NAME> (935) 42458Flufenamic_Acid 42459 42460> <SOL> (935) 42461-4.36 42462 42463> <SOL_classification> (935) 42464(A) low 42465 42466> <smiles> (935) 42467OC(=O)c1ccccc1Nc2cc(C(F)(F)F)ccc2 42468 42469$$$$ 424701-Anthranol 42471 RDKit 2D 42472 42473 15 17 0 0 0 0 0 0 0 0999 V2000 42474 -3.8968 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42475 -3.8968 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42476 -2.5978 -1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42477 -1.2989 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42478 0.0000 -1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42479 1.2806 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42480 2.5978 -1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42481 3.8968 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42482 3.8968 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42483 2.5978 1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42484 1.2806 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42485 0.0000 1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42486 0.0037 2.7002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 42487 -1.2989 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42488 -2.5978 1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42489 1 2 2 0 42490 2 3 1 0 42491 3 4 2 0 42492 4 5 1 0 42493 5 6 2 0 42494 6 7 1 0 42495 7 8 2 0 42496 8 9 1 0 42497 9 10 2 0 42498 10 11 1 0 42499 11 6 1 0 42500 11 12 2 0 42501 12 13 1 0 42502 12 14 1 0 42503 14 4 1 0 42504 14 15 2 0 42505 15 1 1 0 42506M END 42507> <ID> (936) 425081182 42509 42510> <NAME> (936) 425111-Anthranol 42512 42513> <SOL> (936) 42514-4.73 42515 42516> <SOL_classification> (936) 42517(A) low 42518 42519> <smiles> (936) 42520c1ccc2cc3ccccc3c(O)c2c1 42521 42522$$$$ 42523Gentisin 42524 RDKit 2D 42525 42526 19 21 0 0 0 0 0 0 0 0999 V2000 42527 -4.9360 1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 42528 -3.8968 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42529 -3.8968 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42530 -2.5978 -1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42531 -1.2989 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42532 0.0000 -1.5002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 42533 1.2806 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42534 2.5978 -1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42535 3.8968 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42536 5.1981 -1.4978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 42537 6.2364 -0.8963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42538 3.8968 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42539 2.5978 1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42540 2.6015 2.7002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 42541 1.2806 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42542 0.0000 1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42543 0.0037 2.7002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 42544 -1.2989 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42545 -2.5978 1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42546 1 2 1 0 42547 2 3 2 0 42548 3 4 1 0 42549 4 5 2 0 42550 5 6 1 0 42551 6 7 1 0 42552 7 8 2 0 42553 8 9 1 0 42554 9 10 1 0 42555 10 11 1 0 42556 9 12 2 0 42557 12 13 1 0 42558 13 14 1 0 42559 13 15 2 0 42560 15 7 1 0 42561 15 16 1 0 42562 16 17 2 0 42563 16 18 1 0 42564 18 5 1 0 42565 18 19 2 0 42566 19 2 1 0 42567M END 42568> <ID> (937) 425691184 42570 42571> <NAME> (937) 42572Gentisin 42573 42574> <SOL> (937) 42575-2.93 42576 42577> <SOL_classification> (937) 42578(B) medium 42579 42580> <smiles> (937) 42581Oc1ccc2Oc3cc(OC)cc(O)c3C(=O)c2c1 42582 42583$$$$ 42584Dibenzamid 42585 RDKit 2D 42586 42587 17 18 0 0 0 0 0 0 0 0999 V2000 42588 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42589 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42590 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42591 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42592 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42593 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42594 0.0031 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42595 -1.0351 -3.6026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 42596 1.3039 -3.7494 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 42597 1.3070 -5.2502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42598 0.2688 -5.8520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 42599 2.6078 -5.9988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42600 2.6131 -7.4988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42601 3.9147 -8.2443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42602 5.2112 -7.4898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42603 5.2060 -5.9898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42604 3.9044 -5.2443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42605 1 2 2 0 42606 2 3 1 0 42607 3 4 2 0 42608 4 5 1 0 42609 5 6 2 0 42610 6 1 1 0 42611 6 7 1 0 42612 7 8 2 0 42613 7 9 1 0 42614 9 10 1 0 42615 10 11 2 0 42616 10 12 1 0 42617 12 13 2 0 42618 13 14 1 0 42619 14 15 2 0 42620 15 16 1 0 42621 16 17 2 0 42622 17 12 1 0 42623M END 42624> <ID> (938) 426251185 42626 42627> <NAME> (938) 42628Dibenzamid 42629 42630> <SOL> (938) 42631-2.27 42632 42633> <SOL_classification> (938) 42634(B) medium 42635 42636> <smiles> (938) 42637c1ccccc1C(=O)NC(=O)c2ccccc2 42638 42639$$$$ 42640Perfluidone 42641 RDKit 2D 42642 42643 24 25 0 0 0 0 0 0 0 0999 V2000 42644 2.3383 -1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42645 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42646 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42647 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42648 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42649 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42650 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42651 -0.0031 -3.0008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 42652 -1.3039 -3.7494 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 42653 -2.3421 -3.1476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 42654 -1.3020 -2.5494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 42655 -1.3070 -5.2502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42656 -2.3471 -5.8487 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 42657 -0.2688 -5.8520 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 42658 -1.3089 -6.4502 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 42659 0.0000 3.0008 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 42660 -1.0394 3.6005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 42661 -1.0391 2.4007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 42662 1.2993 3.7521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42663 2.5988 3.0029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42664 3.8973 3.7537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42665 3.8964 5.2537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42666 2.5969 6.0029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42667 1.2983 5.2521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42668 1 2 1 0 42669 2 3 2 0 42670 3 4 1 0 42671 4 5 2 0 42672 5 6 1 0 42673 6 7 2 0 42674 7 2 1 0 42675 7 8 1 0 42676 8 9 1 0 42677 9 10 2 0 42678 9 11 2 0 42679 9 12 1 0 42680 12 13 1 0 42681 12 14 1 0 42682 12 15 1 0 42683 4 16 1 0 42684 16 17 2 0 42685 16 18 2 0 42686 16 19 1 0 42687 19 20 2 0 42688 20 21 1 0 42689 21 22 2 0 42690 22 23 1 0 42691 23 24 2 0 42692 24 19 1 0 42693M END 42694> <ID> (939) 426951186 42696 42697> <NAME> (939) 42698Perfluidone 42699 42700> <SOL> (939) 42701-3.8 42702 42703> <SOL_classification> (939) 42704(A) low 42705 42706> <smiles> (939) 42707Cc1cc(ccc1NS(=O)(=O)C(F)(F)F)S(=O)(=O)c2ccccc2 42708 42709$$$$ 427102-(4-Aminophenyl)-6-methyl-benzothiazole 42711 RDKit 2D 42712 42713 17 19 0 0 0 0 0 0 0 0999 V2000 42714 1.7138 -1.2033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 42715 0.2917 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42716 0.2917 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42717 1.7138 1.2033 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 42718 -1.0028 1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42719 -2.3155 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42720 -2.3155 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42721 -3.3560 1.3452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42722 -1.0028 -1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42723 2.5889 0.0182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42724 4.0896 0.0290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42725 4.9234 1.2700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42726 6.4199 1.1671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42727 7.0791 -0.1803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42728 8.2762 -0.2625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 42729 6.2418 -1.4248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42730 4.7453 -1.3220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42731 1 2 1 0 42732 2 3 2 0 42733 3 4 1 0 42734 3 5 1 0 42735 5 6 2 0 42736 6 7 1 0 42737 6 8 1 0 42738 2 9 1 0 42739 9 7 2 0 42740 1 10 2 3 42741 10 4 1 0 42742 10 11 1 0 42743 11 12 2 0 42744 12 13 1 0 42745 13 14 2 0 42746 14 15 1 0 42747 14 16 1 0 42748 11 17 1 0 42749 17 16 2 0 42750M END 42751> <ID> (940) 427521187 42753 42754> <NAME> (940) 427552-(4-Aminophenyl)-6-methyl-benzothiazole 42756 42757> <SOL> (940) 42758-3.68 42759 42760> <SOL_classification> (940) 42761(A) low 42762 42763> <smiles> (940) 42764N(c(c(S1)cc(c2)C)c2)=C1c(ccc(N)c3)c3 42765 42766$$$$ 42767Khellin 42768 RDKit 2D 42769 42770 19 21 0 0 0 0 0 0 0 0999 V2000 42771 5.6440 -1.2674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42772 4.6043 -0.6682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42773 4.6043 0.8382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42774 3.3044 1.5915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42775 3.3068 2.7915 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 42776 1.9924 0.8382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42777 0.7168 1.5915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42778 0.7255 3.0922 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 42779 -0.3098 3.6990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42780 -0.5831 0.8382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42781 -2.0045 1.2999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42782 -2.8792 0.0850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42783 -2.0045 -1.1298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 42784 -0.5831 -0.6682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42785 0.7168 -1.4214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42786 0.7316 -2.9221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 42787 1.7765 -3.5123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42788 1.9924 -0.6682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42789 3.3044 -1.4214 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 42790 1 2 1 0 42791 2 3 2 3 42792 3 4 1 0 42793 4 5 2 0 42794 4 6 1 0 42795 6 7 2 0 42796 7 8 1 0 42797 8 9 1 0 42798 7 10 1 0 42799 10 11 1 0 42800 11 12 2 0 42801 12 13 1 0 42802 13 14 1 0 42803 14 10 2 0 42804 14 15 1 0 42805 15 16 1 0 42806 16 17 1 0 42807 15 18 2 0 42808 18 6 1 0 42809 18 19 1 0 42810 19 2 1 0 42811M END 42812> <ID> (941) 428131189 42814 42815> <NAME> (941) 42816Khellin 42817 42818> <SOL> (941) 42819-2.4 42820 42821> <SOL_classification> (941) 42822(B) medium 42823 42824> <smiles> (941) 42825CC1=CC(=O)c2c(OC)c3ccoc3c(OC)c2O1 42826 42827$$$$ 428284,7-Dimethyl-1,10-phenanthroline 42829 RDKit 2D 42830 42831 16 18 0 0 0 0 0 0 0 0999 V2000 42832 -2.1332 0.6928 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 42833 -0.8205 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42834 -0.8205 -1.5498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42835 -2.1332 -2.2973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42836 -3.4277 -1.5498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42837 -2.1368 -3.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42838 0.4558 -2.2973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42839 1.7503 -1.5498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42840 1.7503 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42841 3.0631 0.6928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42842 3.0631 2.1879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42843 1.7503 2.9537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42844 0.4558 2.1879 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 42845 4.0907 0.0732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42846 0.4558 0.6928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42847 -3.4277 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42848 1 2 2 0 42849 2 3 1 0 42850 3 4 2 0 42851 4 5 1 0 42852 4 6 1 0 42853 3 7 1 0 42854 7 8 2 0 42855 8 9 1 0 42856 9 10 1 0 42857 10 11 2 0 42858 11 12 1 0 42859 12 13 2 0 42860 10 14 1 0 42861 2 15 1 0 42862 15 9 2 0 42863 15 13 1 0 42864 1 16 1 0 42865 16 5 2 0 42866M END 42867> <ID> (942) 428681190 42869 42870> <NAME> (942) 428714,7-Dimethyl-1,10-phenanthroline 42872 42873> <SOL> (942) 42874-3.97 42875 42876> <SOL_classification> (942) 42877(A) low 42878 42879> <smiles> (942) 42880n(c(c(c(c1)C)ccc2c(ccn3)C)c23)c1 42881 42882$$$$ 42883DL-1,2-Diphenylethanol 42884 RDKit 2D 42885 42886 15 16 0 0 0 0 0 0 0 0999 V2000 42887 3.6375 -0.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 42888 2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42889 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42890 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42891 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42892 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42893 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42894 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42895 2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42896 3.8933 -3.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42897 3.8934 -5.2570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42898 5.1924 -6.0070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42899 6.4915 -5.2571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42900 6.4915 -3.7571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42901 5.1925 -3.0070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42902 1 2 1 0 42903 2 3 1 0 42904 3 4 2 0 42905 4 5 1 0 42906 5 6 2 0 42907 6 7 1 0 42908 3 8 1 0 42909 8 7 2 0 42910 2 9 1 0 42911 9 10 1 0 42912 10 11 2 0 42913 11 12 1 0 42914 12 13 2 0 42915 13 14 1 0 42916 10 15 1 0 42917 15 14 2 0 42918M END 42919> <ID> (943) 429201191 42921 42922> <NAME> (943) 42923DL-1,2-Diphenylethanol 42924 42925> <SOL> (943) 42926-2.52 42927 42928> <SOL_classification> (943) 42929(B) medium 42930 42931> <smiles> (943) 42932OC(c(cccc1)c1)Cc(cccc2)c2 42933 42934$$$$ 42935Hydrobenzoin 42936 RDKit 2D 42937 42938 16 17 0 0 0 0 0 0 0 0999 V2000 42939 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42940 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42941 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42942 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42943 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42944 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42945 0.0031 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42946 -1.0351 -3.6026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 42947 1.3039 -3.7494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42948 2.3421 -3.1476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 42949 1.3070 -5.2502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42950 2.6060 -6.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42951 2.6061 -7.5003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42952 1.3071 -8.2503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42953 0.0080 -7.5003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42954 0.0080 -6.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42955 1 2 2 0 42956 2 3 1 0 42957 3 4 2 0 42958 4 5 1 0 42959 5 6 2 0 42960 6 1 1 0 42961 6 7 1 0 42962 7 8 1 0 42963 7 9 1 0 42964 9 10 1 0 42965 9 11 1 0 42966 11 12 2 0 42967 12 13 1 0 42968 13 14 2 0 42969 14 15 1 0 42970 15 16 2 0 42971 16 11 1 0 42972M END 42973> <ID> (944) 429741192 42975 42976> <NAME> (944) 42977Hydrobenzoin 42978 42979> <SOL> (944) 42980-1.93 42981 42982> <SOL_classification> (944) 42983(B) medium 42984 42985> <smiles> (944) 42986c1ccccc1C(O)C(O)c2ccccc2 42987 42988$$$$ 42989Coumaphos 42990 RDKit 2D 42991 42992 22 23 0 0 0 0 0 0 0 0999 V2000 42993 -2.8664 3.6008 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 42994 -3.9067 3.0027 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 42995 -5.2049 3.7560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 42996 -5.2025 5.2568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42997 -6.2404 5.8591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42998 -3.9017 4.5327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 42999 -2.6000 5.2796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43000 -2.5960 6.4796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43001 -3.9091 1.5019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 43002 -2.6111 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43003 -2.6111 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43004 -1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43005 0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43006 1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43007 1.2964 -2.6973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43008 2.5929 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43009 3.6321 -1.3486 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 43010 2.5929 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43011 3.6321 1.3486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 43012 1.2964 1.4973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 43013 0.0000 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43014 -1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43015 1 2 2 0 43016 2 3 1 0 43017 3 4 1 0 43018 4 5 1 0 43019 2 6 1 0 43020 6 7 1 0 43021 7 8 1 0 43022 2 9 1 0 43023 9 10 1 0 43024 10 11 2 0 43025 11 12 1 0 43026 12 13 2 0 43027 13 14 1 0 43028 14 15 1 0 43029 14 16 2 3 43030 16 17 1 0 43031 16 18 1 0 43032 18 19 2 0 43033 18 20 1 0 43034 20 21 1 0 43035 21 13 1 0 43036 21 22 2 0 43037 22 10 1 0 43038M END 43039> <ID> (945) 430401194 43041 43042> <NAME> (945) 43043Coumaphos 43044 43045> <SOL> (945) 43046-5.38 43047 43048> <SOL_classification> (945) 43049(A) low 43050 43051> <smiles> (945) 43052S=P(OCC)(OCC)Oc1ccc2C(C)=C(Cl)C(=O)Oc2c1 43053 43054$$$$ 43055Dialifos 43056 RDKit 2D 43057 43058 23 24 0 0 0 0 0 0 0 0999 V2000 43059 -2.3155 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43060 -2.3155 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43061 -1.0028 -1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43062 0.2917 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43063 1.7138 -1.2033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43064 2.0907 -2.3426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 43065 2.5889 0.0182 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 43066 4.0872 0.0382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43067 4.8573 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43068 6.0571 -1.2325 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 43069 4.8208 1.3475 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 43070 6.3215 1.3677 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 43071 5.7079 2.3990 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 43072 7.0552 2.6770 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 43073 8.5559 2.6972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43074 9.1425 3.7441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43075 7.0889 0.0780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 43076 8.5896 0.0968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43077 9.2033 -0.9344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43078 1.7138 1.2033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43079 2.0825 2.3453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 43080 0.2917 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43081 -1.0028 1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43082 1 2 2 0 43083 2 3 1 0 43084 3 4 2 0 43085 4 5 1 0 43086 5 6 2 0 43087 5 7 1 0 43088 7 8 1 0 43089 8 9 1 0 43090 9 10 1 0 43091 8 11 1 0 43092 11 12 1 0 43093 12 13 2 0 43094 12 14 1 0 43095 14 15 1 0 43096 15 16 1 0 43097 12 17 1 0 43098 17 18 1 0 43099 18 19 1 0 43100 7 20 1 0 43101 20 21 2 0 43102 20 22 1 0 43103 22 4 1 0 43104 22 23 2 0 43105 23 1 1 0 43106M END 43107> <ID> (946) 431081195 43109 43110> <NAME> (946) 43111Dialifos 43112 43113> <SOL> (946) 43114-6.34 43115 43116> <SOL_classification> (946) 43117(A) low 43118 43119> <smiles> (946) 43120c1ccc2C(=O)N(C(CCl)SP(=S)(OCC)OCC)C(=O)c2c1 43121 43122$$$$ 43123Reposal 43124 RDKit 2D 43125 43126 19 21 0 0 0 0 0 0 0 0999 V2000 43127 -1.2559 0.0468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 43128 -1.1112 1.2381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43129 -2.2993 2.1538 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 43130 -2.1003 3.6405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43131 -3.0507 4.3731 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 43132 -0.7132 4.2115 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 43133 0.4748 3.2958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43134 1.5900 3.7391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 43135 0.2428 1.8345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43136 0.0434 0.3470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43137 0.9933 -0.3863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43138 1.6400 2.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43139 2.2100 3.5700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43140 3.6200 4.0100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43141 4.2100 5.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43142 5.0900 3.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43143 5.4700 1.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43144 4.2100 2.4900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43145 2.8600 1.9800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43146 1 2 2 0 43147 2 3 1 0 43148 3 4 1 0 43149 4 5 2 0 43150 4 6 1 0 43151 6 7 1 0 43152 7 8 2 0 43153 7 9 1 0 43154 9 2 1 0 43155 9 10 1 0 43156 10 11 1 0 43157 9 12 1 0 43158 12 13 2 3 43159 13 14 1 0 43160 14 15 1 0 43161 14 16 1 0 43162 16 17 1 0 43163 17 18 1 0 43164 18 15 1 0 43165 18 19 1 0 43166 19 12 1 0 43167M END 43168> <ID> (947) 431691196 43170 43171> <NAME> (947) 43172Reposal 43173 43174> <SOL> (947) 43175-2.64 43176 43177> <SOL_classification> (947) 43178(B) medium 43179 43180> <smiles> (947) 43181O=C1NC(=O)NC(=O)C1(CC)C2=CC(C3)CCC3C2 43182 43183$$$$ 43184Anisomycin 43185 RDKit 2D 43186 43187 19 20 0 0 0 0 0 0 0 0999 V2000 43188 2.5956 -2.7031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43189 2.5973 -1.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 43190 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43191 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43192 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43193 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43194 -2.6003 1.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43195 -3.8990 0.7455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43196 -4.0317 -0.7359 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 43197 -5.4979 -1.0529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43198 -6.2524 0.2436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43199 -7.4462 0.3649 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 43200 -5.2526 1.3618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43201 -5.5549 2.8291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 43202 -4.4338 3.8270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43203 -3.2948 3.4494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43204 -4.6759 5.0024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 43205 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43206 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43207 1 2 1 0 43208 2 3 1 0 43209 3 4 2 0 43210 4 5 1 0 43211 5 6 2 0 43212 6 7 1 0 43213 7 8 1 0 43214 8 9 1 0 43215 9 10 1 0 43216 10 11 1 0 43217 11 12 1 0 43218 11 13 1 0 43219 13 8 1 0 43220 13 14 1 0 43221 14 15 1 0 43222 15 16 1 0 43223 15 17 2 0 43224 6 18 1 0 43225 18 19 2 0 43226 19 3 1 0 43227M END 43228> <ID> (948) 432291197 43230 43231> <NAME> (948) 43232Anisomycin 43233 43234> <SOL> (948) 43235-1.61 43236 43237> <SOL_classification> (948) 43238(B) medium 43239 43240> <smiles> (948) 43241COc2ccc(CC1NCC(O)C1OC(C)=O)cc2 43242 43243$$$$ 43244Siduron 43245 RDKit 2D 43246 43247 17 18 0 0 0 0 0 0 0 0999 V2000 43248 2.3383 -1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43249 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43250 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43251 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43252 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43253 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43254 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43255 -0.0031 -3.0008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 43256 -1.3039 -3.7494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43257 -2.3421 -3.1476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 43258 -1.3070 -5.2502 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 43259 -2.6078 -5.9988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43260 -2.6131 -7.4988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43261 -3.9147 -8.2443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43262 -5.2111 -7.4898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43263 -5.2060 -5.9898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43264 -3.9043 -5.2443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43265 1 2 1 0 43266 2 3 1 0 43267 3 4 1 0 43268 4 5 1 0 43269 5 6 1 0 43270 6 7 1 0 43271 7 2 1 0 43272 7 8 1 0 43273 8 9 1 0 43274 9 10 2 0 43275 9 11 1 0 43276 11 12 1 0 43277 12 13 2 0 43278 13 14 1 0 43279 14 15 2 0 43280 15 16 1 0 43281 16 17 2 0 43282 17 12 1 0 43283M END 43284> <ID> (949) 432851199 43286 43287> <NAME> (949) 43288Siduron 43289 43290> <SOL> (949) 43291-4.11 43292 43293> <SOL_classification> (949) 43294(A) low 43295 43296> <smiles> (949) 43297CC1CCCCC1NC(=O)Nc2ccccc2 43298 43299$$$$ 43300Karbutilate 43301 RDKit 2D 43302 43303 20 20 0 0 0 0 0 0 0 0999 V2000 43304 3.8916 -4.9570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43305 3.8933 -3.7570 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 43306 4.9336 -3.1588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43307 2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43308 1.5548 -3.6021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 43309 2.5973 -1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 43310 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43311 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43312 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43313 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43314 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43315 -2.5972 -1.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 43316 -2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43317 -1.5548 -3.6021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 43318 -3.8933 -3.7570 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 43319 -3.8912 -5.2578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43320 -4.9292 -5.8600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43321 -3.8889 -6.4578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43322 -2.8509 -5.8560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43323 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43324 1 2 1 0 43325 2 3 1 0 43326 2 4 1 0 43327 4 5 2 0 43328 4 6 1 0 43329 6 7 1 0 43330 7 8 2 0 43331 8 9 1 0 43332 9 10 2 0 43333 10 11 1 0 43334 11 12 1 0 43335 12 13 1 0 43336 13 14 2 0 43337 13 15 1 0 43338 15 16 1 0 43339 16 17 1 0 43340 16 18 1 0 43341 16 19 1 0 43342 11 20 2 0 43343 20 7 1 0 43344M END 43345> <ID> (950) 433461200 43347 43348> <NAME> (950) 43349Karbutilate 43350 43351> <SOL> (950) 43352-2.93 43353 43354> <SOL_classification> (950) 43355(B) medium 43356 43357> <smiles> (950) 43358CN(C)C(=O)Nc1cccc(OC(=O)NC(C)(C)C)c1 43359 43360$$$$ 43361Bensulide 43362 RDKit 2D 43363 43364 23 23 0 0 0 0 0 0 0 0999 V2000 43365 7.5411 -10.3549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43366 6.5019 -9.7549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43367 5.4628 -10.3553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43368 6.5009 -8.2541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 43369 5.2012 -7.5037 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 43370 6.2402 -6.9034 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 43371 3.9017 -8.2545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 43372 2.6013 -7.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43373 1.5622 -8.1056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43374 2.6005 -6.3053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43375 5.2002 -6.0029 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 43376 3.9005 -5.2525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43377 3.8995 -3.7516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43378 2.5997 -3.0012 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 43379 2.5988 -1.5004 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 43380 3.6378 -0.9001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 43381 3.6383 -2.0999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 43382 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43383 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43384 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43385 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43386 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43387 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43388 1 2 1 0 43389 2 3 1 0 43390 2 4 1 0 43391 4 5 1 0 43392 5 6 2 0 43393 5 7 1 0 43394 7 8 1 0 43395 8 9 1 0 43396 8 10 1 0 43397 5 11 1 0 43398 11 12 1 0 43399 12 13 1 0 43400 13 14 1 0 43401 14 15 1 0 43402 15 16 2 0 43403 15 17 2 0 43404 15 18 1 0 43405 18 19 2 0 43406 19 20 1 0 43407 20 21 2 0 43408 21 22 1 0 43409 22 23 2 0 43410 23 18 1 0 43411M END 43412> <ID> (951) 434131201 43414 43415> <NAME> (951) 43416Bensulide 43417 43418> <SOL> (951) 43419-4.2 43420 43421> <SOL_classification> (951) 43422(A) low 43423 43424> <smiles> (951) 43425CC(C)OP(=S)(OC(C)C)SCCNS(=O)(=O)c1ccccc1 43426 43427$$$$ 43428Myristyl_Alcohol 43429 RDKit 2D 43430 43431 15 14 0 0 0 0 0 0 0 0999 V2000 43432 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43433 0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 43434 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43435 3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43436 5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43437 6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43438 7.7999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43439 9.0999 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43440 10.3999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43441 11.6999 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43442 12.9999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43443 14.2999 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43444 15.5999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43445 16.8999 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43446 17.9393 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43447 1 2 1 0 43448 1 3 1 0 43449 3 4 1 0 43450 4 5 1 0 43451 5 6 1 0 43452 6 7 1 0 43453 7 8 1 0 43454 8 9 1 0 43455 9 10 1 0 43456 10 11 1 0 43457 11 12 1 0 43458 12 13 1 0 43459 13 14 1 0 43460 14 15 1 0 43461M END 43462> <ID> (952) 434631202 43464 43465> <NAME> (952) 43466Myristyl_Alcohol 43467 43468> <SOL> (952) 43469-6.05 43470 43471> <SOL_classification> (952) 43472(A) low 43473 43474> <smiles> (952) 43475C(O)CCCCCCCCCCCCC 43476 43477$$$$ 43478Chlorflurecol-methyl 43479 RDKit 2D 43480 43481 18 20 0 0 0 0 0 0 0 0999 V2000 43482 -3.7006 -0.6045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43483 -3.7006 0.8244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43484 -2.4915 1.5389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43485 -1.2274 0.8244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43486 1.2274 0.8244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43487 2.4732 1.5389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43488 3.7372 0.8244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43489 3.7372 -0.6045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43490 4.7737 -1.2093 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 43491 2.4732 -1.3190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43492 1.2274 -0.6045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43493 0.0000 -1.3190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43494 -1.0534 -1.8937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 43495 0.9791 -2.4298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43496 2.1609 -2.2219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 43497 0.5685 -3.5574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 43498 -1.2274 -0.6045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43499 -2.4915 -1.3190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43500 1 2 2 0 43501 2 3 1 0 43502 3 4 2 0 43503 4 5 1 0 43504 5 6 2 0 43505 6 7 1 0 43506 7 8 2 0 43507 8 9 1 0 43508 8 10 1 0 43509 10 11 2 0 43510 11 5 1 0 43511 11 12 1 0 43512 12 13 1 0 43513 12 14 1 0 43514 14 15 2 0 43515 14 16 1 0 43516 12 17 1 0 43517 17 4 1 0 43518 17 18 2 0 43519 18 1 1 0 43520M END 43521> <ID> (953) 435221204 43523 43524> <NAME> (953) 43525Chlorflurecol-methyl 43526 43527> <SOL> (953) 43528-4.18 43529 43530> <SOL_classification> (953) 43531(A) low 43532 43533> <smiles> (953) 43534c1ccc2c3ccc(Cl)cc3C(O)(C(=O)O)c2c1 43535 43536$$$$ 43537Liothyronine 43538 RDKit 2D 43539 43540 23 24 0 0 0 0 0 0 0 0999 V2000 43541 1.5548 -3.6021 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 43542 2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43543 2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43544 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43545 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43546 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43547 0.0000 2.7000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 43548 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43549 -2.6003 1.4977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 43550 -3.8990 0.7455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43551 -5.2007 1.4909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43552 -6.4972 0.7364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43553 -6.4920 -0.7636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43554 -7.5291 -1.3672 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 43555 -5.1903 -1.5091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43556 -5.1862 -2.7091 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 43557 -3.8939 -0.7546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43558 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43559 -2.3383 -1.3500 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 43560 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43561 3.8933 -3.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43562 4.9336 -3.1588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 43563 3.8916 -4.9570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 43564 1 2 1 0 43565 2 3 1 0 43566 3 4 1 0 43567 4 5 2 0 43568 5 6 1 0 43569 6 7 1 0 43570 6 8 2 0 43571 8 9 1 0 43572 9 10 1 0 43573 10 11 2 0 43574 11 12 1 0 43575 12 13 2 0 43576 13 14 1 0 43577 13 15 1 0 43578 15 16 1 0 43579 15 17 2 0 43580 17 10 1 0 43581 8 18 1 0 43582 18 19 1 0 43583 18 20 2 0 43584 20 4 1 0 43585 2 21 1 0 43586 21 22 1 0 43587 21 23 2 0 43588M END 43589> <ID> (954) 435901205 43591 43592> <NAME> (954) 43593Liothyronine 43594 43595> <SOL> (954) 43596-5.22 43597 43598> <SOL_classification> (954) 43599(A) low 43600 43601> <smiles> (954) 43602NC(Cc2cc(I)c(Oc1ccc(O)c(I)c1)c(I)c2)C(O)=O 43603 43604$$$$ 43605Metiazinic_Acid 43606 RDKit 2D 43607 43608 19 21 0 0 0 0 0 0 0 0999 V2000 43609 -3.8968 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43610 -3.8968 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43611 -2.5978 -1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43612 -1.2989 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43613 0.0000 -1.5002 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 43614 1.2806 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43615 2.5978 -1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43616 3.8968 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43617 3.8968 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43618 5.1950 1.5032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43619 5.1928 3.0040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43620 6.2308 3.6061 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 43621 4.1526 3.6022 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 43622 2.5978 1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43623 1.2806 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43624 0.0000 1.5002 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 43625 0.0037 2.7002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43626 -1.2989 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43627 -2.5978 1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43628 1 2 2 0 43629 2 3 1 0 43630 3 4 2 0 43631 4 5 1 0 43632 5 6 1 0 43633 6 7 2 0 43634 7 8 1 0 43635 8 9 2 0 43636 9 10 1 0 43637 10 11 1 0 43638 11 12 2 0 43639 11 13 1 0 43640 9 14 1 0 43641 14 15 2 0 43642 15 6 1 0 43643 15 16 1 0 43644 16 17 1 0 43645 16 18 1 0 43646 18 4 1 0 43647 18 19 2 0 43648 19 1 1 0 43649M END 43650> <ID> (955) 436511206 43652 43653> <NAME> (955) 43654Metiazinic_Acid 43655 43656> <SOL> (955) 43657-3.94 43658 43659> <SOL_classification> (955) 43660(A) low 43661 43662> <smiles> (955) 43663c1ccc2Sc3ccc(CC(=O)O)cc3N(C)c2c1 43664 43665$$$$ 43666Piroxicam 43667 RDKit 2D 43668 43669 23 25 0 0 0 0 0 0 0 0999 V2000 43670 -3.6486 1.3517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43671 -2.6111 0.7486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 43672 -2.6111 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43673 -1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43674 -1.2928 -2.6973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 43675 0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43676 1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43677 2.5929 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43678 2.5929 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43679 1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43680 0.0000 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43681 -1.2964 1.4973 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 43682 -0.2414 2.0691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 43683 -2.3479 2.0756 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 43684 -3.9091 -1.5019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43685 -4.9494 -0.9039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 43686 -3.9067 -3.0027 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 43687 -5.2049 -3.7560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43688 -5.2047 -5.2560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43689 -6.5036 -6.0062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43690 -7.8028 -5.2564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43691 -7.8030 -3.7564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43692 -6.5041 -3.0062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 43693 1 2 1 0 43694 2 3 1 0 43695 3 4 2 3 43696 4 5 1 0 43697 4 6 1 0 43698 6 7 2 0 43699 7 8 1 0 43700 8 9 2 0 43701 9 10 1 0 43702 10 11 2 0 43703 11 6 1 0 43704 11 12 1 0 43705 12 2 1 0 43706 12 13 2 0 43707 12 14 2 0 43708 3 15 1 0 43709 15 16 2 0 43710 15 17 1 0 43711 17 18 1 0 43712 18 19 2 0 43713 19 20 1 0 43714 20 21 2 0 43715 21 22 1 0 43716 22 23 2 0 43717 23 18 1 0 43718M END 43719> <ID> (956) 437201207 43721 43722> <NAME> (956) 43723Piroxicam 43724 43725> <SOL> (956) 43726-4.16 43727 43728> <SOL_classification> (956) 43729(A) low 43730 43731> <smiles> (956) 43732CN2C(=C(O)c1ccccc1S2(=O)=O)C(=O)Nc3ccccn3 43733 43734$$$$ 43735Xipamide 43736 RDKit 2D 43737 43738 23 24 0 0 0 0 0 0 0 0999 V2000 43739 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43740 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43741 2.5988 1.5004 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 43742 3.6384 0.9011 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 43743 2.5984 2.7004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 43744 3.6377 2.1009 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 43745 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43746 0.0000 2.7000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 43747 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43748 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43749 -2.3383 -1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 43750 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43751 0.0031 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43752 -1.0351 -3.6026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 43753 1.3039 -3.7494 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 43754 1.3070 -5.2502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43755 2.6060 -6.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43756 3.6453 -5.4003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43757 2.6061 -7.5003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43758 1.3071 -8.2503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43759 0.0080 -7.5003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43760 0.0080 -6.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43761 -1.0313 -5.4004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43762 1 2 2 0 43763 2 3 1 0 43764 3 4 2 0 43765 3 5 2 0 43766 3 6 1 0 43767 2 7 1 0 43768 7 8 1 0 43769 7 9 2 0 43770 9 10 1 0 43771 10 11 1 0 43772 10 12 2 0 43773 12 1 1 0 43774 12 13 1 0 43775 13 14 2 0 43776 13 15 1 0 43777 15 16 1 0 43778 16 17 2 0 43779 17 18 1 0 43780 17 19 1 0 43781 19 20 2 0 43782 20 21 1 0 43783 21 22 2 0 43784 22 16 1 0 43785 22 23 1 0 43786M END 43787> <ID> (957) 437881209 43789 43790> <NAME> (957) 43791Xipamide 43792 43793> <SOL> (957) 43794-3.79 43795 43796> <SOL_classification> (957) 43797(A) low 43798 43799> <smiles> (957) 43800c1c(S(=O)(=O)N)c(Cl)cc(O)c1C(=O)Nc2c(C)cccc2C 43801 43802$$$$ 43803Mefenamic_Acid 43804 RDKit 2D 43805 43806 18 19 0 0 0 0 0 0 0 0999 V2000 43807 2.6024 -2.6977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 43808 2.6003 -1.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43809 3.6387 -0.8963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 43810 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43811 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43812 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43813 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43814 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43815 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43816 -0.0031 -3.0008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 43817 -1.3039 -3.7494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43818 -1.3092 -5.2494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43819 -0.2720 -5.8530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43820 -2.6108 -5.9949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43821 -2.6149 -7.1949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43822 -3.9072 -5.2404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43823 -3.9020 -3.7404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43824 -2.6004 -2.9949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43825 1 2 1 0 43826 2 3 2 0 43827 2 4 1 0 43828 4 5 2 0 43829 5 6 1 0 43830 6 7 2 0 43831 7 8 1 0 43832 8 9 2 0 43833 9 4 1 0 43834 9 10 1 0 43835 10 11 1 0 43836 11 12 2 0 43837 12 13 1 0 43838 12 14 1 0 43839 14 15 1 0 43840 14 16 2 0 43841 16 17 1 0 43842 17 18 2 0 43843 18 11 1 0 43844M END 43845> <ID> (958) 438461210 43847 43848> <NAME> (958) 43849Mefenamic_Acid 43850 43851> <SOL> (958) 43852-3.78 43853 43854> <SOL_classification> (958) 43855(A) low 43856 43857> <smiles> (958) 43858OC(=O)c1ccccc1Nc2c(C)c(C)ccc2 43859 43860$$$$ 43861Ancymidol 43862 RDKit 2D 43863 43864 19 21 0 0 0 0 0 0 0 0999 V2000 43865 2.5956 -2.7031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43866 2.5973 -1.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 43867 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43868 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43869 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43870 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43871 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43872 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43873 -2.5988 1.5004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43874 -3.6378 0.9001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 43875 -2.5986 -0.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43876 -3.3484 -1.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43877 -1.8484 -1.2078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43878 -2.5998 3.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43879 -3.8993 3.7504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43880 -3.9002 5.2504 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 43881 -2.6017 6.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43882 -1.3022 5.2521 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 43883 -1.3012 3.7521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43884 1 2 1 0 43885 2 3 1 0 43886 3 4 2 0 43887 4 5 1 0 43888 5 6 2 0 43889 6 7 1 0 43890 7 8 2 0 43891 8 3 1 0 43892 6 9 1 0 43893 9 10 1 0 43894 9 11 1 0 43895 11 12 1 0 43896 12 13 1 0 43897 13 11 1 0 43898 9 14 1 0 43899 14 15 2 0 43900 15 16 1 0 43901 16 17 2 0 43902 17 18 1 0 43903 18 19 2 0 43904 19 14 1 0 43905M END 43906> <ID> (959) 439071211 43908 43909> <NAME> (959) 43910Ancymidol 43911 43912> <SOL> (959) 43913-2.6 43914 43915> <SOL_classification> (959) 43916(B) medium 43917 43918> <smiles> (959) 43919COc1ccc(cc1)C(O)(C2CC2)c3cncnc3 43920 43921$$$$ 43922Osthole 43923 RDKit 2D 43924 43925 18 19 0 0 0 0 0 0 0 0999 V2000 43926 -4.9506 0.8952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43927 -3.9122 1.4966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 43928 -2.6111 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43929 -2.6111 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43930 -1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43931 0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43932 1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43933 2.5929 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43934 2.5929 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43935 3.6321 1.3486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 43936 1.2964 1.4973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 43937 0.0000 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43938 -1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43939 -1.2907 2.9981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43940 -2.5870 3.7544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43941 -2.5812 5.2552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43942 -3.6177 5.8599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43943 -1.5395 5.8509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43944 1 2 1 0 43945 2 3 1 0 43946 3 4 2 0 43947 4 5 1 0 43948 5 6 2 0 43949 6 7 1 0 43950 7 8 2 3 43951 8 9 1 0 43952 9 10 2 0 43953 9 11 1 0 43954 11 12 1 0 43955 12 6 1 0 43956 12 13 2 0 43957 13 3 1 0 43958 13 14 1 0 43959 14 15 1 0 43960 15 16 2 3 43961 16 17 1 0 43962 16 18 1 0 43963M END 43964> <ID> (960) 439651212 43966 43967> <NAME> (960) 43968Osthole 43969 43970> <SOL> (960) 43971-4.31 43972 43973> <SOL_classification> (960) 43974(A) low 43975 43976> <smiles> (960) 43977COc1ccc2C=CC(=O)Oc2c1CC=C(C)C 43978 43979$$$$ 43980Santonin 43981 RDKit 2D 43982 43983 18 20 0 0 0 0 0 0 0 0999 V2000 43984 3.0542 3.5761 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 43985 2.4601 2.5335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43986 0.9547 2.3683 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 43987 0.6426 0.8996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43988 -0.6609 0.1469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43989 -0.6609 -1.3585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43990 -1.9460 -2.0562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43991 -3.2678 -1.3585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43992 -3.2678 0.1469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43993 -4.3053 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 43994 0.6426 -2.0562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43995 1.9460 -1.3585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43996 -0.6574 -2.5585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43997 -1.9460 0.8996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43998 -1.9387 2.0996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43999 1.9460 0.1469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44000 3.0843 1.1566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44001 4.2579 0.9067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44002 1 2 2 0 44003 2 3 1 0 44004 3 4 1 0 44005 4 5 1 0 44006 5 6 1 0 44007 6 7 1 0 44008 7 8 2 3 44009 8 9 1 0 44010 9 10 2 0 44011 6 11 1 0 44012 11 12 1 0 44013 6 13 1 0 44014 5 14 2 3 44015 14 9 1 0 44016 14 15 1 0 44017 4 16 1 0 44018 16 12 1 0 44019 2 17 1 0 44020 17 16 1 0 44021 17 18 1 0 44022M END 44023> <ID> (961) 440241214 44025 44026> <NAME> (961) 44027Santonin 44028 44029> <SOL> (961) 44030-3.09 44031 44032> <SOL_classification> (961) 44033(A) low 44034 44035> <smiles> (961) 44036O=C(OC(C(C(C=CC1=O)(CC2)C)=C1C)C23)C3C 44037 44038$$$$ 44039Acetohexamide 44040 RDKit 2D 44041 44042 22 23 0 0 0 0 0 0 0 0999 V2000 44043 1.5548 -3.6021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 44044 2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44045 2.5973 -1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 44046 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44047 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44048 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44049 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44050 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44051 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44052 3.8933 -3.7570 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 44053 3.8912 -5.2578 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 44054 2.8529 -4.6562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 44055 2.8509 -5.8560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 44056 5.1894 -6.0109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44057 5.1863 -7.5109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44058 6.4838 -8.2636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44059 7.7844 -7.5162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44060 7.7875 -6.0162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44061 9.0842 -8.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44062 10.1238 -7.6673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 44063 9.0838 -9.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44064 6.4900 -5.2636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44065 1 2 2 0 44066 2 3 1 0 44067 3 4 1 0 44068 4 5 1 0 44069 5 6 1 0 44070 6 7 1 0 44071 7 8 1 0 44072 4 9 1 0 44073 9 8 1 0 44074 2 10 1 0 44075 10 11 1 0 44076 11 12 2 0 44077 11 13 2 0 44078 11 14 1 0 44079 14 15 2 0 44080 15 16 1 0 44081 16 17 2 0 44082 17 18 1 0 44083 17 19 1 0 44084 19 20 2 0 44085 19 21 1 0 44086 14 22 1 0 44087 22 18 2 0 44088M END 44089> <ID> (962) 440901215 44091 44092> <NAME> (962) 44093Acetohexamide 44094 44095> <SOL> (962) 44096-2.06 44097 44098> <SOL_classification> (962) 44099(B) medium 44100 44101> <smiles> (962) 44102O=C(NC(CCCC1)C1)NS(=O)(=O)c(ccc(c2)C(=O)C)c2 44103 44104$$$$ 44105Meperidine 44106 RDKit 2D 44107 44108 18 19 0 0 0 0 0 0 0 0999 V2000 44109 3.8632 3.4731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44110 3.8627 2.2731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44111 2.5631 1.5224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 44112 2.5625 0.0216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44113 3.6017 -0.5785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 44114 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44115 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44116 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44117 -1.2990 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 44118 -2.3383 1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44119 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44120 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44121 1.2628 -2.2303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44122 2.5430 -3.0120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44123 2.5063 -4.5115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44124 1.1893 -5.2294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44125 -0.0910 -4.4478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44126 -0.0543 -2.9483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44127 1 2 1 0 44128 2 3 1 0 44129 3 4 1 0 44130 4 5 2 0 44131 4 6 1 0 44132 6 7 1 0 44133 7 8 1 0 44134 8 9 1 0 44135 9 10 1 0 44136 9 11 1 0 44137 11 12 1 0 44138 12 6 1 0 44139 6 13 1 0 44140 13 14 2 0 44141 14 15 1 0 44142 15 16 2 0 44143 16 17 1 0 44144 17 18 2 0 44145 18 13 1 0 44146M END 44147> <ID> (963) 441481216 44149 44150> <NAME> (963) 44151Meperidine 44152 44153> <SOL> (963) 44154-1.89 44155 44156> <SOL_classification> (963) 44157(B) medium 44158 44159> <smiles> (963) 44160CCOC(=O)C1(CCN(C)CC1)c2ccccc2 44161 44162$$$$ 44163Metalaxyl 44164 RDKit 2D 44165 44166 20 20 0 0 0 0 0 0 0 0999 V2000 44167 4.9292 -5.8600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44168 3.8912 -5.2578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 44169 3.8933 -3.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44170 2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44171 1.5548 -3.6021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 44172 2.5973 -1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 44173 3.8999 -0.7576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44174 3.9040 0.4424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44175 5.1972 -1.5121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44176 5.1931 -2.7121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 44177 6.4998 -0.7667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 44178 7.5371 -1.3699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44179 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44180 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44181 2.3383 1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44182 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44183 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44184 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44185 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44186 0.0000 -2.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44187 1 2 1 0 44188 2 3 1 0 44189 3 4 1 0 44190 4 5 2 0 44191 4 6 1 0 44192 6 7 1 0 44193 7 8 1 0 44194 7 9 1 0 44195 9 10 2 0 44196 9 11 1 0 44197 11 12 1 0 44198 6 13 1 0 44199 13 14 2 0 44200 14 15 1 0 44201 14 16 1 0 44202 16 17 2 0 44203 17 18 1 0 44204 18 19 2 0 44205 19 13 1 0 44206 19 20 1 0 44207M END 44208> <ID> (964) 442091217 44210 44211> <NAME> (964) 44212Metalaxyl 44213 44214> <SOL> (964) 44215-1.6 44216 44217> <SOL_classification> (964) 44218(B) medium 44219 44220> <smiles> (964) 44221COCC(=O)N(C(C)C(=O)OC)c1c(C)cccc1C 44222 44223$$$$ 44224d,l-Mepivacaine 44225 RDKit 2D 44226 44227 18 19 0 0 0 0 0 0 0 0999 V2000 44228 1.5548 -3.6021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 44229 2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44230 2.5973 -1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 44231 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44232 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44233 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44234 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44235 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44236 2.3383 1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44237 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44238 0.0000 -2.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44239 3.8933 -3.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44240 3.8934 -5.2570 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 44241 5.1924 -6.0070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44242 6.4915 -5.2571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44243 6.4915 -3.7571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44244 2.8542 -5.8570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44245 5.1925 -3.0070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44246 1 2 2 0 44247 2 3 1 0 44248 3 4 1 0 44249 4 5 2 0 44250 5 6 1 0 44251 6 7 2 0 44252 7 8 1 0 44253 5 9 1 0 44254 4 10 1 0 44255 10 8 2 0 44256 10 11 1 0 44257 2 12 1 0 44258 12 13 1 0 44259 13 14 1 0 44260 14 15 1 0 44261 15 16 1 0 44262 13 17 1 0 44263 12 18 1 0 44264 18 16 1 0 44265M END 44266> <ID> (965) 442671219 44268 44269> <NAME> (965) 44270d,l-Mepivacaine 44271 44272> <SOL> (965) 44273-1.55 44274 44275> <SOL_classification> (965) 44276(B) medium 44277 44278> <smiles> (965) 44279O=C(Nc(c(ccc1)C)c1C)C(N(CCC2)C)C2 44280 44281$$$$ 44282Parethoxycaine 44283 RDKit 2D 44284 44285 19 19 0 0 0 0 0 0 0 0999 V2000 44286 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44287 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44288 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44289 -0.0031 3.0008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 44290 -1.3039 3.7494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44291 -1.3064 4.9494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44292 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44293 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44294 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44295 0.0031 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44296 -1.0351 -3.6026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 44297 1.3039 -3.7494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 44298 1.3070 -5.2502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44299 2.6078 -5.9988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44300 2.6109 -7.4996 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 44301 3.9117 -8.2481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44302 3.9142 -9.4481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44303 1.3140 -8.2549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44304 1.3178 -9.4549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44305 1 2 2 0 44306 2 3 1 0 44307 3 4 1 0 44308 4 5 1 0 44309 5 6 1 0 44310 3 7 2 0 44311 7 8 1 0 44312 8 9 2 0 44313 9 1 1 0 44314 9 10 1 0 44315 10 11 2 0 44316 10 12 1 0 44317 12 13 1 0 44318 13 14 1 0 44319 14 15 1 0 44320 15 16 1 0 44321 16 17 1 0 44322 15 18 1 0 44323 18 19 1 0 44324M END 44325> <ID> (966) 443261220 44327 44328> <NAME> (966) 44329Parethoxycaine 44330 44331> <SOL> (966) 44332-2.71 44333 44334> <SOL_classification> (966) 44335(B) medium 44336 44337> <smiles> (966) 44338c1cc(OCC)ccc1C(=O)OCCN(CC)CC 44339 44340$$$$ 44341Sparteine 44342 RDKit 2D 44343 44344 17 20 0 0 0 0 0 0 0 0999 V2000 44345 -3.5779 2.4896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44346 -2.5194 3.5481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44347 -1.1032 3.1456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44348 -0.7305 1.6697 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 44349 0.6858 1.6697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44350 1.6697 0.6709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44351 0.4174 -0.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44352 1.6697 -0.7454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44353 3.1754 -1.1330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44354 3.5332 -2.5940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44355 2.4598 -3.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44356 1.0287 -3.2201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44357 0.6858 -1.6846 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 44358 -0.7305 -1.6846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44359 -1.6846 -0.7454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44360 -1.6846 0.6709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44361 -3.1903 1.0287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44362 1 2 1 0 44363 2 3 1 0 44364 3 4 1 0 44365 4 5 1 0 44366 5 6 1 0 44367 6 7 1 0 44368 6 8 1 0 44369 8 9 1 0 44370 9 10 1 0 44371 10 11 1 0 44372 11 12 1 0 44373 12 13 1 0 44374 13 8 1 0 44375 13 14 1 0 44376 14 15 1 0 44377 15 7 1 0 44378 15 16 1 0 44379 16 4 1 0 44380 16 17 1 0 44381 17 1 1 0 44382M END 44383> <ID> (967) 443841221 44385 44386> <NAME> (967) 44387Sparteine 44388 44389> <SOL> (967) 44390-1.89 44391 44392> <SOL_classification> (967) 44393(B) medium 44394 44395> <smiles> (967) 44396C1CCN2CC(C3)C4CCCCN4CC3C2C1 44397 44398$$$$ 44399Pentadecanoic_Acid 44400 RDKit 2D 44401 44402 17 16 0 0 0 0 0 0 0 0999 V2000 44403 0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 44404 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44405 1.3000 1.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 44406 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44407 3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44408 5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44409 6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44410 7.7999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44411 9.0999 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44412 10.3999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44413 11.6999 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44414 12.9999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44415 14.2999 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44416 15.5999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44417 16.8999 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44418 18.1999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44419 19.2393 0.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44420 1 2 2 0 44421 2 3 1 0 44422 2 4 1 0 44423 4 5 1 0 44424 5 6 1 0 44425 6 7 1 0 44426 7 8 1 0 44427 8 9 1 0 44428 9 10 1 0 44429 10 11 1 0 44430 11 12 1 0 44431 12 13 1 0 44432 13 14 1 0 44433 14 15 1 0 44434 15 16 1 0 44435 16 17 1 0 44436M END 44437> <ID> (968) 444381222 44439 44440> <NAME> (968) 44441Pentadecanoic_Acid 44442 44443> <SOL> (968) 44444-4.31 44445 44446> <SOL_classification> (968) 44447(A) low 44448 44449> <smiles> (968) 44450O=C(O)CCCCCCCCCCCCCC 44451 44452$$$$ 44453Metolazone 44454 RDKit 2D 44455 44456 24 26 0 0 0 0 0 0 0 0999 V2000 44457 -3.6486 1.3517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44458 -2.6111 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44459 -1.2964 1.4973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 44460 0.0000 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44461 1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44462 2.5929 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44463 3.6321 1.3486 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 44464 2.5929 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44465 1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44466 0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44467 -1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44468 -1.2928 -2.6973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 44469 -2.6111 -0.7486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 44470 -3.9086 -1.5029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44471 -3.8985 -3.0030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44472 -5.1925 -3.7616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44473 -6.4965 -3.0203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44474 -6.5065 -1.5203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44475 -5.2125 -0.7617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44476 -5.2206 0.4383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44477 3.8926 -1.4991 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 44478 3.8923 -2.6991 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 44479 4.9322 -0.8997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 44480 4.9316 -2.0996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 44481 1 2 1 0 44482 2 3 1 0 44483 3 4 1 0 44484 4 5 2 0 44485 5 6 1 0 44486 6 7 1 0 44487 6 8 2 0 44488 8 9 1 0 44489 9 10 2 0 44490 10 4 1 0 44491 10 11 1 0 44492 11 12 2 0 44493 11 13 1 0 44494 13 2 1 0 44495 13 14 1 0 44496 14 15 2 0 44497 15 16 1 0 44498 16 17 2 0 44499 17 18 1 0 44500 18 19 2 0 44501 19 14 1 0 44502 19 20 1 0 44503 8 21 1 0 44504 21 22 1 0 44505 21 23 2 0 44506 21 24 2 0 44507M END 44508> <ID> (969) 445091224 44510 44511> <NAME> (969) 44512Metolazone 44513 44514> <SOL> (969) 44515-3.78 44516 44517> <SOL_classification> (969) 44518(A) low 44519 44520> <smiles> (969) 44521CC2Nc1cc(Cl)c(cc1C(=O)N2c3ccccc3C)S(N)(=O)=O 44522 44523$$$$ 44524Difenoxuron 44525 RDKit 2D 44526 44527 21 22 0 0 0 0 0 0 0 0999 V2000 44528 2.5956 -2.7031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44529 2.5973 -1.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 44530 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44531 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44532 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44533 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44534 -2.6003 1.4977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 44535 -3.8990 0.7455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44536 -5.2007 1.4909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44537 -6.4972 0.7364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44538 -6.4920 -0.7636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44539 -7.7876 -1.5212 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 44540 -7.7802 -3.0220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44541 -6.7379 -3.6166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 44542 -9.0758 -3.7796 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 44543 -9.0700 -4.9795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44544 -10.1182 -3.1850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44545 -5.1903 -1.5091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44546 -3.8939 -0.7546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44547 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44548 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44549 1 2 1 0 44550 2 3 1 0 44551 3 4 2 0 44552 4 5 1 0 44553 5 6 2 0 44554 6 7 1 0 44555 7 8 1 0 44556 8 9 2 0 44557 9 10 1 0 44558 10 11 2 0 44559 11 12 1 0 44560 12 13 1 0 44561 13 14 2 0 44562 13 15 1 0 44563 15 16 1 0 44564 15 17 1 0 44565 11 18 1 0 44566 18 19 2 0 44567 19 8 1 0 44568 6 20 1 0 44569 20 21 2 0 44570 21 3 1 0 44571M END 44572> <ID> (970) 445731225 44574 44575> <NAME> (970) 44576Difenoxuron 44577 44578> <SOL> (970) 44579-4.16 44580 44581> <SOL_classification> (970) 44582(A) low 44583 44584> <smiles> (970) 44585COc2ccc(Oc1ccc(NC(=O)N(C)C)cc1)cc2 44586 44587$$$$ 44588Butacarb 44589 RDKit 2D 44590 44591 19 19 0 0 0 0 0 0 0 0999 V2000 44592 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44593 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44594 2.5988 1.5004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44595 3.6384 0.9011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44596 2.5984 2.7004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44597 3.6377 2.1009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44598 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44599 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44600 -2.5988 1.5004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44601 -2.5996 2.7004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44602 -3.6378 0.9001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44603 -3.6383 2.0999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44604 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44605 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44606 0.0031 -3.0008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 44607 1.3039 -3.7494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44608 2.3421 -3.1476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 44609 1.3070 -5.2502 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 44610 2.3471 -5.8487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44611 1 2 2 0 44612 2 3 1 0 44613 3 4 1 0 44614 3 5 1 0 44615 3 6 1 0 44616 2 7 1 0 44617 7 8 2 0 44618 8 9 1 0 44619 9 10 1 0 44620 9 11 1 0 44621 9 12 1 0 44622 8 13 1 0 44623 13 14 2 0 44624 14 1 1 0 44625 14 15 1 0 44626 15 16 1 0 44627 16 17 2 0 44628 16 18 1 0 44629 18 19 1 0 44630M END 44631> <ID> (971) 446321226 44633 44634> <NAME> (971) 44635Butacarb 44636 44637> <SOL> (971) 44638-4.24 44639 44640> <SOL_classification> (971) 44641(A) low 44642 44643> <smiles> (971) 44644c1c(C(C)(C)C)cc(C(C)(C)C)cc1OC(=O)NC 44645 44646$$$$ 44647Cetyl_Alcohol 44648 RDKit 2D 44649 44650 17 16 0 0 0 0 0 0 0 0999 V2000 44651 0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 44652 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44653 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44654 3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44655 5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44656 6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44657 7.7999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44658 9.0999 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44659 10.3999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44660 11.6999 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44661 12.9999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44662 14.2999 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44663 15.5999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44664 16.8999 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44665 18.1999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44666 19.4998 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44667 20.5393 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44668 1 2 1 0 44669 2 3 1 0 44670 3 4 1 0 44671 4 5 1 0 44672 5 6 1 0 44673 6 7 1 0 44674 7 8 1 0 44675 8 9 1 0 44676 9 10 1 0 44677 10 11 1 0 44678 11 12 1 0 44679 12 13 1 0 44680 13 14 1 0 44681 14 15 1 0 44682 15 16 1 0 44683 16 17 1 0 44684M END 44685> <ID> (972) 446861227 44687 44688> <NAME> (972) 44689Cetyl_Alcohol 44690 44691> <SOL> (972) 44692-7.26 44693 44694> <SOL_classification> (972) 44695(A) low 44696 44697> <smiles> (972) 44698OCCCCCCCCCCCCCCCC 44699 44700$$$$ 44701Bromopropylate 44702 RDKit 2D 44703 44704 22 23 0 0 0 0 0 0 0 0999 V2000 44705 2.5988 -1.5004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44706 1.5601 -2.1013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 44707 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44708 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44709 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44710 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44711 -2.3383 1.3500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 44712 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44713 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44714 3.8990 -0.7507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44715 5.1977 -1.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44716 6.4971 -0.7520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44717 6.4979 0.7480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44718 7.5374 1.3474 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 44719 5.1992 1.4987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44720 3.8998 0.7493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44721 2.6015 -3.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44722 1.5631 -3.6028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 44723 3.9021 -3.7502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 44724 3.9048 -5.2510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44725 4.9447 -5.8498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44726 2.8664 -5.8525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44727 1 2 1 0 44728 1 3 1 0 44729 3 4 2 0 44730 4 5 1 0 44731 5 6 2 0 44732 6 7 1 0 44733 6 8 1 0 44734 8 9 2 0 44735 9 3 1 0 44736 1 10 1 0 44737 10 11 2 0 44738 11 12 1 0 44739 12 13 2 0 44740 13 14 1 0 44741 13 15 1 0 44742 15 16 2 0 44743 16 10 1 0 44744 1 17 1 0 44745 17 18 2 0 44746 17 19 1 0 44747 19 20 1 0 44748 20 21 1 0 44749 20 22 1 0 44750M END 44751> <ID> (973) 447521229 44753 44754> <NAME> (973) 44755Bromopropylate 44756 44757> <SOL> (973) 44758-4.93 44759 44760> <SOL_classification> (973) 44761(A) low 44762 44763> <smiles> (973) 44764C(O)(c1ccc(Br)cc1)(c2ccc(Br)cc2)C(=O)OC(C)C 44765 44766$$$$ 44767Chloropropylate 44768 RDKit 2D 44769 44770 22 23 0 0 0 0 0 0 0 0999 V2000 44771 4.9447 -5.8498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44772 3.9048 -5.2510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44773 2.8664 -5.8525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44774 3.9021 -3.7502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 44775 2.6015 -3.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44776 1.5631 -3.6028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 44777 2.5988 -1.5004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44778 1.5601 -2.1013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 44779 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44780 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44781 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44782 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44783 -2.3383 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 44784 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44785 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44786 3.8990 -0.7507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44787 5.1977 -1.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44788 6.4971 -0.7520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44789 6.4979 0.7480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44790 7.5374 1.3474 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 44791 5.1992 1.4987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44792 3.8998 0.7493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44793 1 2 1 0 44794 2 3 1 0 44795 2 4 1 0 44796 4 5 1 0 44797 5 6 2 0 44798 5 7 1 0 44799 7 8 1 0 44800 7 9 1 0 44801 9 10 2 0 44802 10 11 1 0 44803 11 12 2 0 44804 12 13 1 0 44805 12 14 1 0 44806 14 15 2 0 44807 15 9 1 0 44808 7 16 1 0 44809 16 17 2 0 44810 17 18 1 0 44811 18 19 2 0 44812 19 20 1 0 44813 19 21 1 0 44814 21 22 2 0 44815 22 16 1 0 44816M END 44817> <ID> (974) 448181230 44819 44820> <NAME> (974) 44821Chloropropylate 44822 44823> <SOL> (974) 44824-4.53 44825 44826> <SOL_classification> (974) 44827(A) low 44828 44829> <smiles> (974) 44830CC(C)OC(=O)C(O)(c1ccc(Cl)cc1)c2ccc(Cl)cc2 44831 44832$$$$ 44833Triflupromazine 44834 RDKit 2D 44835 44836 24 26 0 0 0 0 0 0 0 0999 V2000 44837 2.6443 7.1832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44838 2.6346 5.9832 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 44839 3.6692 5.3752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44840 1.3293 5.2425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44841 1.3173 3.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44842 0.0120 3.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44843 0.0000 1.5002 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 44844 -1.2989 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44845 -2.5978 1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44846 -3.8968 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44847 -3.8968 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44848 -2.5978 -1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44849 -1.2989 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44850 0.0000 -1.5002 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 44851 1.2806 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44852 2.5978 -1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44853 3.8968 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44854 3.8968 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44855 5.1965 1.5005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44856 6.2361 0.9011 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 44857 5.1961 2.7005 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 44858 6.2355 2.1010 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 44859 2.5978 1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44860 1.2806 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44861 1 2 1 0 44862 2 3 1 0 44863 2 4 1 0 44864 4 5 1 0 44865 5 6 1 0 44866 6 7 1 0 44867 7 8 1 0 44868 8 9 2 0 44869 9 10 1 0 44870 10 11 2 0 44871 11 12 1 0 44872 12 13 2 0 44873 13 8 1 0 44874 13 14 1 0 44875 14 15 1 0 44876 15 16 2 0 44877 16 17 1 0 44878 17 18 2 0 44879 18 19 1 0 44880 19 20 1 0 44881 19 21 1 0 44882 19 22 1 0 44883 18 23 1 0 44884 23 24 2 0 44885 24 7 1 0 44886 24 15 1 0 44887M END 44888> <ID> (975) 448891231 44890 44891> <NAME> (975) 44892Triflupromazine 44893 44894> <SOL> (975) 44895-5.3 44896 44897> <SOL_classification> (975) 44898(A) low 44899 44900> <smiles> (975) 44901CN(C)CCCN2c1ccccc1Sc3ccc(C(F)(F)F)cc23 44902 44903$$$$ 44904Piperine 44905 RDKit 2D 44906 44907 21 23 0 0 0 0 0 0 0 0999 V2000 44908 -7.2775 5.3768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 44909 -6.2413 5.9820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44910 -6.2494 7.4828 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 44911 -7.5509 8.2286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44912 -7.5559 9.7286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44913 -6.2593 10.4829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44914 -4.9578 9.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44915 -4.9528 8.2372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44916 -4.9380 5.2378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44917 -4.9300 3.7369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44918 -3.6267 2.9927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44919 -3.6187 1.4919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44920 -2.3155 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44921 -2.3155 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44922 -1.0028 -1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44923 0.2917 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44924 1.7138 -1.2033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 44925 2.5889 0.0182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44926 1.7138 1.2033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 44927 0.2917 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44928 -1.0028 1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44929 1 2 2 0 44930 2 3 1 0 44931 3 4 1 0 44932 4 5 1 0 44933 5 6 1 0 44934 6 7 1 0 44935 3 8 1 0 44936 8 7 1 0 44937 2 9 1 0 44938 9 10 2 3 44939 10 11 1 0 44940 11 12 2 3 44941 12 13 1 0 44942 13 14 2 0 44943 14 15 1 0 44944 15 16 2 0 44945 16 17 1 0 44946 17 18 1 0 44947 18 19 1 0 44948 16 20 1 0 44949 20 19 1 0 44950 13 21 1 0 44951 21 20 2 0 44952M END 44953> <ID> (976) 449541232 44955 44956> <NAME> (976) 44957Piperine 44958 44959> <SOL> (976) 44960-3.46 44961 44962> <SOL_classification> (976) 44963(A) low 44964 44965> <smiles> (976) 44966O=C(N(CCCC1)C1)C=CC=Cc(ccc(OCO2)c23)c3 44967 44968$$$$ 44969Napropamide 44970 RDKit 2D 44971 44972 20 21 0 0 0 0 0 0 0 0999 V2000 44973 -4.9082 8.1170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44974 -3.8717 7.5123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44975 -3.8775 6.0115 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 44976 -5.1820 5.2692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44977 -6.2178 5.8751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44978 -2.5812 5.2552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44979 -1.5395 5.8509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 44980 -2.5870 3.7544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44981 -3.6288 3.1588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44982 -1.2907 2.9981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 44983 -1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44984 -2.6111 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44985 -2.6111 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44986 -1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44987 0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44988 1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44989 2.5929 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44990 2.5929 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44991 1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44992 0.0000 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44993 1 2 1 0 44994 2 3 1 0 44995 3 4 1 0 44996 4 5 1 0 44997 3 6 1 0 44998 6 7 2 0 44999 6 8 1 0 45000 8 9 1 0 45001 8 10 1 0 45002 10 11 1 0 45003 11 12 2 0 45004 12 13 1 0 45005 13 14 2 0 45006 14 15 1 0 45007 15 16 2 0 45008 16 17 1 0 45009 17 18 2 0 45010 18 19 1 0 45011 19 20 2 0 45012 20 11 1 0 45013 20 15 1 0 45014M END 45015> <ID> (977) 450161234 45017 45018> <NAME> (977) 45019Napropamide 45020 45021> <SOL> (977) 45022-3.57 45023 45024> <SOL_classification> (977) 45025(A) low 45026 45027> <smiles> (977) 45028CCN(CC)C(=O)C(C)Oc1cccc2ccccc12 45029 45030$$$$ 45031Scopolamine 45032 RDKit 2D 45033 45034 22 25 0 0 0 0 0 0 0 0999 V2000 45035 -2.5769 1.7563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45036 -3.7271 2.0986 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 45037 -2.7365 3.5760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45038 -1.3935 2.9212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45039 -1.0913 1.5110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45040 -1.9978 0.3693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45041 -3.4585 0.3693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45042 -4.4154 1.5110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45043 -5.4059 2.4008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 45044 -4.0796 2.9212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45045 0.3789 1.2178 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 45046 0.8613 -0.2034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45047 0.0698 -1.1054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 45048 2.3331 -0.4972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45049 3.3207 0.6329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45050 2.9337 1.7688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 45051 2.8155 -1.9184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45052 4.2861 -2.2141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45053 4.7653 -3.6355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45054 3.7740 -4.7612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45055 2.3034 -4.4656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45056 1.8242 -3.0442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45057 1 2 1 0 45058 2 3 1 0 45059 3 4 1 0 45060 4 5 1 0 45061 5 6 1 0 45062 6 7 1 0 45063 7 2 1 0 45064 7 8 1 0 45065 8 9 1 0 45066 9 10 1 0 45067 10 3 1 0 45068 10 8 1 0 45069 5 11 1 0 45070 11 12 1 0 45071 12 13 2 0 45072 12 14 1 0 45073 14 15 1 0 45074 15 16 1 0 45075 14 17 1 0 45076 17 18 2 0 45077 18 19 1 0 45078 19 20 2 0 45079 20 21 1 0 45080 21 22 2 0 45081 22 17 1 0 45082M END 45083> <ID> (978) 450841235 45085 45086> <NAME> (978) 45087Scopolamine 45088 45089> <SOL> (978) 45090-0.48 45091 45092> <SOL_classification> (978) 45093(C) high 45094 45095> <smiles> (978) 45096CN1C2CC(CC1C3OC23)OC(=O)C(CO)c4ccccc4 45097 45098$$$$ 45099Hyoscyamine 45100 RDKit 2D 45101 45102 21 23 0 0 0 0 0 0 0 0999 V2000 45103 -0.8449 -1.3431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 45104 -1.4451 -0.3040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45105 -0.6945 0.9957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 45106 0.8105 0.9966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45107 1.6078 2.3386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45108 3.2023 2.3386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45109 3.9597 0.9966 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 45110 3.1624 -0.3721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45111 2.2057 0.1595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45112 5.1597 0.9966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45113 2.2057 1.9134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45114 1.5812 -0.3721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45115 -2.9459 -0.3047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45116 -3.6965 -1.6043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45117 -5.1965 -1.6073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45118 -5.9441 -2.9077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45119 -5.1916 -4.2053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45120 -3.6916 -4.2025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45121 -2.9441 -2.9021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45122 -3.6939 0.9965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45123 -3.0926 2.0350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 45124 1 2 2 0 45125 2 3 1 0 45126 3 4 1 0 45127 4 5 1 0 45128 5 6 1 0 45129 6 7 1 0 45130 7 8 1 0 45131 8 9 1 0 45132 7 10 1 0 45133 6 11 1 0 45134 11 9 1 0 45135 4 12 1 0 45136 12 8 1 0 45137 2 13 1 0 45138 13 14 1 0 45139 14 15 2 0 45140 15 16 1 0 45141 16 17 2 0 45142 17 18 1 0 45143 14 19 1 0 45144 19 18 2 0 45145 13 20 1 0 45146 20 21 1 0 45147M END 45148> <ID> (979) 451491236 45150 45151> <NAME> (979) 45152Hyoscyamine 45153 45154> <SOL> (979) 45155-1.91 45156 45157> <SOL_classification> (979) 45158(B) medium 45159 45160> <smiles> (979) 45161O=C(OC(CC(N(C1C2)C)C2)C1)C(c(cccc3)c3)CO 45162 45163$$$$ 45164Butachlor 45165 RDKit 2D 45166 45167 21 21 0 0 0 0 0 0 0 0999 V2000 45168 6.2253 -8.1139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45169 5.1873 -7.5117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45170 5.1894 -6.0109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45171 3.8912 -5.2578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45172 3.8933 -3.7570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 45173 2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45174 2.5973 -1.5031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 45175 3.8999 -0.7576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45176 3.9040 0.4424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 45177 5.1972 -1.5121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45178 6.2387 -0.9161 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 45179 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45180 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45181 2.5972 1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45182 2.5955 2.7031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45183 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45184 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45185 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45186 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45187 -0.0031 -3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45188 -1.0432 -3.5994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45189 1 2 1 0 45190 2 3 1 0 45191 3 4 1 0 45192 4 5 1 0 45193 5 6 1 0 45194 6 7 1 0 45195 7 8 1 0 45196 8 9 2 0 45197 8 10 1 0 45198 10 11 1 0 45199 7 12 1 0 45200 12 13 2 0 45201 13 14 1 0 45202 14 15 1 0 45203 13 16 1 0 45204 16 17 2 0 45205 17 18 1 0 45206 18 19 2 0 45207 19 12 1 0 45208 19 20 1 0 45209 20 21 1 0 45210M END 45211> <ID> (980) 452121237 45213 45214> <NAME> (980) 45215Butachlor 45216 45217> <SOL> (980) 45218-4.19 45219 45220> <SOL_classification> (980) 45221(A) low 45222 45223> <smiles> (980) 45224CCCCOCN(C(=O)CCl)c1c(CC)cccc1CC 45225 45226$$$$ 45227Equilenin 45228 RDKit 2D 45229 45230 20 23 0 0 0 0 0 0 0 0999 V2000 45231 -4.1792 -0.4015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45232 -4.1792 -1.8432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45233 -5.2209 -2.4390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 45234 -2.9382 -2.5732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45235 -1.6790 -1.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45236 -0.4197 -2.5550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45237 0.8212 -1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45238 0.8030 -0.3650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45239 2.0440 0.3467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45240 4.5625 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45241 4.5625 1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45242 3.3032 2.5367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45243 3.2968 3.7367 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 45244 2.0440 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45245 2.0413 2.9885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45246 0.8030 2.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45247 -0.4562 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45248 -0.4380 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45249 -1.6790 -0.3832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45250 -2.9565 0.3102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45251 1 2 2 0 45252 2 3 1 0 45253 2 4 1 0 45254 4 5 2 0 45255 5 6 1 0 45256 6 7 2 0 45257 7 8 1 0 45258 8 9 1 0 45259 9 10 1 0 45260 10 11 1 0 45261 11 12 1 0 45262 12 13 2 0 45263 12 14 1 0 45264 14 9 1 0 45265 14 15 1 0 45266 14 16 1 0 45267 16 17 1 0 45268 17 18 1 0 45269 18 8 2 0 45270 18 19 1 0 45271 19 5 1 0 45272 19 20 2 0 45273 20 1 1 0 45274M END 45275> <ID> (981) 452761238 45277 45278> <NAME> (981) 45279Equilenin 45280 45281> <SOL> (981) 45282-5.24 45283 45284> <SOL_classification> (981) 45285(A) low 45286 45287> <smiles> (981) 45288c1c(O)cc2ccc3C4CCC(=O)C4(C)CCc3c2c1 45289 45290$$$$ 45291Equilin 45292 RDKit 2D 45293 45294 20 23 0 0 0 0 0 0 0 0999 V2000 45295 -4.1792 -0.4015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45296 -4.1792 -1.8432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45297 -5.2209 -2.4390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 45298 -2.9382 -2.5732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45299 -1.6790 -1.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45300 -0.4197 -2.5550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45301 0.8212 -1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45302 0.8030 -0.3650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45303 2.0440 0.3467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45304 4.5625 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45305 4.5625 1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45306 3.3032 2.5367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45307 3.2968 3.7367 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 45308 2.0440 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45309 2.0413 2.9885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45310 0.8030 2.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45311 -0.4562 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45312 -0.4380 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45313 -1.6790 -0.3832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45314 -2.9565 0.3102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45315 1 2 2 0 45316 2 3 1 0 45317 2 4 1 0 45318 4 5 2 0 45319 5 6 1 0 45320 6 7 1 0 45321 7 8 2 3 45322 8 9 1 0 45323 9 10 1 0 45324 10 11 1 0 45325 11 12 1 0 45326 12 13 2 0 45327 12 14 1 0 45328 14 9 1 0 45329 14 15 1 0 45330 14 16 1 0 45331 16 17 1 0 45332 17 18 1 0 45333 18 8 1 0 45334 18 19 1 0 45335 19 5 1 0 45336 19 20 2 0 45337 20 1 1 0 45338M END 45339> <ID> (982) 453401239 45341 45342> <NAME> (982) 45343Equilin 45344 45345> <SOL> (982) 45346-5.28 45347 45348> <SOL_classification> (982) 45349(A) low 45350 45351> <smiles> (982) 45352c1c(O)cc2CC=C3C4CCC(=O)C4(C)CCC3c2c1 45353 45354$$$$ 45355Thebainone_A 45356 RDKit 2D 45357 45358 22 25 0 0 0 0 0 0 0 0999 V2000 45359 -0.3833 3.4494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45360 -1.6426 2.7376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45361 -2.9396 3.4811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 45362 -2.9440 4.6811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45363 -1.6426 1.2958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45364 -2.6835 0.6988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 45365 -0.3833 0.5840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45366 -0.3833 -0.8213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45367 0.9308 0.0548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45368 -1.6426 -1.5331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45369 -1.6791 -2.9932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45370 -2.7266 -3.5785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 45371 -0.4015 -3.6867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45372 0.8213 -2.9932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45373 0.8213 -1.5331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45374 2.0441 -0.8213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45375 3.4312 -1.2593 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 45376 3.9737 -2.3297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45377 3.7597 0.2190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45378 2.0441 0.5840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45379 0.8213 1.2958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45380 0.8213 2.7376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45381 1 2 2 0 45382 2 3 1 0 45383 3 4 1 0 45384 2 5 1 0 45385 5 6 1 0 45386 5 7 2 0 45387 7 8 1 0 45388 8 9 1 0 45389 8 10 1 0 45390 10 11 1 0 45391 11 12 2 0 45392 11 13 1 0 45393 13 14 2 3 45394 14 15 1 0 45395 15 8 1 0 45396 15 16 1 0 45397 16 17 1 0 45398 17 18 1 0 45399 17 19 1 0 45400 19 9 1 0 45401 16 20 1 0 45402 20 21 1 0 45403 21 7 1 0 45404 21 22 2 0 45405 22 1 1 0 45406M END 45407> <ID> (983) 454081240 45409 45410> <NAME> (983) 45411Thebainone_A 45412 45413> <SOL> (983) 45414-1.87 45415 45416> <SOL_classification> (983) 45417(B) medium 45418 45419> <smiles> (983) 45420c1c(OC)c(O)c2C3(C4)CC(=O)C=CC3C(N(C)C4)Cc2c1 45421 45422$$$$ 45423Desipramine 45424 RDKit 2D 45425 45426 20 22 0 0 0 0 0 0 0 0999 V2000 45427 -1.7867 -7.0489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45428 -1.7739 -5.8489 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 45429 -0.4668 -5.1115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45430 -0.4509 -3.6108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45431 0.8563 -2.8734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45432 0.8722 -1.3706 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 45433 2.2272 -0.7320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45434 3.3486 -1.7444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45435 4.7970 -1.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45436 5.1241 0.0934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45437 4.0183 1.1214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45438 2.5854 0.7009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45439 1.6509 1.9313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45440 0.1246 1.9313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45441 -0.7943 0.7632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45442 -2.2272 1.1993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45443 -3.3330 0.1557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45444 -3.0215 -1.2460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45445 -1.5730 -1.7444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45446 -0.4672 -0.7164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45447 1 2 1 0 45448 2 3 1 0 45449 3 4 1 0 45450 4 5 1 0 45451 5 6 1 0 45452 6 7 1 0 45453 7 8 2 0 45454 8 9 1 0 45455 9 10 2 0 45456 10 11 1 0 45457 11 12 2 0 45458 12 7 1 0 45459 12 13 1 0 45460 13 14 1 0 45461 14 15 1 0 45462 15 16 2 0 45463 16 17 1 0 45464 17 18 2 0 45465 18 19 1 0 45466 19 20 2 0 45467 20 6 1 0 45468 20 15 1 0 45469M END 45470> <ID> (984) 454711241 45472 45473> <NAME> (984) 45474Desipramine 45475 45476> <SOL> (984) 45477-3.66 45478 45479> <SOL_classification> (984) 45480(A) low 45481 45482> <smiles> (984) 45483CNCCCN2c1ccccc1CCc3ccccc23 45484 45485$$$$ 45486alpha-Estradiol 45487 RDKit 2D 45488 45489 20 23 0 0 0 0 0 0 0 0999 V2000 45490 -4.1792 -0.4015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45491 -4.1792 -1.8432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45492 -5.2209 -2.4390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 45493 -2.9382 -2.5732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45494 -1.6790 -1.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45495 -0.4197 -2.5550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45496 0.8212 -1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45497 0.8030 -0.3650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45498 2.0440 0.3467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45499 4.5625 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45500 4.5625 1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45501 3.3032 2.5367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45502 3.2968 3.7367 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 45503 2.0440 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45504 2.0413 2.9885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45505 0.8030 2.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45506 -0.4562 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45507 -0.4380 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45508 -1.6790 -0.3832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45509 -2.9565 0.3102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45510 1 2 2 0 45511 2 3 1 0 45512 2 4 1 0 45513 4 5 2 0 45514 5 6 1 0 45515 6 7 1 0 45516 7 8 1 0 45517 8 9 1 0 45518 9 10 1 0 45519 10 11 1 0 45520 11 12 1 0 45521 12 13 1 0 45522 12 14 1 0 45523 14 9 1 0 45524 14 15 1 0 45525 14 16 1 0 45526 16 17 1 0 45527 17 18 1 0 45528 18 8 1 0 45529 18 19 1 0 45530 19 5 1 0 45531 19 20 2 0 45532 20 1 1 0 45533M END 45534> <ID> (985) 455351243 45536 45537> <NAME> (985) 45538alpha-Estradiol 45539 45540> <SOL> (985) 45541-4.84 45542 45543> <SOL_classification> (985) 45544(A) low 45545 45546> <smiles> (985) 45547c1c(O)cc2CCC3C4CCC(O)C4(C)CCC3c2c1 45548 45549$$$$ 45550Cyhexatin 45551 RDKit 2D 45552 45553 20 22 0 0 0 0 0 0 0 0999 V2000 45554 3.1871 -2.1384 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 45555 2.7771 -1.0106 0.0000 Sn 0 0 0 0 0 0 0 0 0 0 0 0 45556 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45557 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45558 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45559 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45560 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45561 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45562 3.7425 0.1385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45563 5.2196 -0.1229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45564 6.1845 1.0255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45565 5.6723 2.4354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45566 4.1953 2.6968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45567 3.2304 1.5483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45568 1.8122 -2.1601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45569 2.3250 -3.5697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45570 1.3607 -4.7186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45571 -0.1165 -4.4579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45572 -0.6293 -3.0483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45573 0.3351 -1.8994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45574 1 2 1 0 45575 2 3 1 0 45576 3 4 1 0 45577 4 5 1 0 45578 5 6 1 0 45579 6 7 1 0 45580 7 8 1 0 45581 8 3 1 0 45582 2 9 1 0 45583 9 10 1 0 45584 10 11 1 0 45585 11 12 1 0 45586 12 13 1 0 45587 13 14 1 0 45588 14 9 1 0 45589 2 15 1 0 45590 15 16 1 0 45591 16 17 1 0 45592 17 18 1 0 45593 18 19 1 0 45594 19 20 1 0 45595 20 15 1 0 45596M END 45597> <ID> (986) 455981244 45599 45600> <NAME> (986) 45601Cyhexatin 45602 45603> <SOL> (986) 45604-5.59 45605 45606> <SOL_classification> (986) 45607(A) low 45608 45609> <smiles> (986) 45610O[Sn](C1CCCCC1)(C2CCCCC2)C3CCCCC3 45611 45612$$$$ 45613Stearic_Acid 45614 RDKit 2D 45615 45616 20 19 0 0 0 0 0 0 0 0999 V2000 45617 0.2606 0.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 45618 1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45619 1.3000 1.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 45620 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45621 3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45622 5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45623 6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45624 7.7999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45625 9.0999 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45626 10.3999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45627 11.6999 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45628 12.9999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45629 14.2999 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45630 15.5999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45631 16.8999 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45632 18.1999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45633 19.4998 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45634 20.7998 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45635 22.0998 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45636 23.1393 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45637 1 2 2 0 45638 2 3 1 0 45639 2 4 1 0 45640 4 5 1 0 45641 5 6 1 0 45642 6 7 1 0 45643 7 8 1 0 45644 8 9 1 0 45645 9 10 1 0 45646 10 11 1 0 45647 11 12 1 0 45648 12 13 1 0 45649 13 14 1 0 45650 14 15 1 0 45651 15 16 1 0 45652 16 17 1 0 45653 17 18 1 0 45654 18 19 1 0 45655 19 20 1 0 45656M END 45657> <ID> (987) 456581245 45659 45660> <NAME> (987) 45661Stearic_Acid 45662 45663> <SOL> (987) 45664-5.68 45665 45666> <SOL_classification> (987) 45667(A) low 45668 45669> <smiles> (987) 45670O=C(O)CCCCCCCCCCCCCCCCC 45671 45672$$$$ 45673Warfarin 45674 RDKit 2D 45675 45676 23 25 0 0 0 0 0 0 0 0999 V2000 45677 -2.6111 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45678 -2.6111 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45679 -1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45680 0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45681 1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45682 1.2964 -2.6973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 45683 2.5929 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45684 3.8948 -1.4953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45685 3.9000 -2.9962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45686 2.6034 -3.7508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45687 2.6085 -5.2508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45688 3.9101 -5.9964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45689 5.2066 -5.2419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45690 5.2015 -3.7420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45691 5.1937 -0.7434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45692 6.4948 -1.4915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45693 7.5334 -0.8903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 45694 6.4966 -2.6915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45695 2.5929 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45696 3.6321 1.3486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 45697 1.2964 1.4973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 45698 0.0000 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45699 -1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45700 1 2 2 0 45701 2 3 1 0 45702 3 4 2 0 45703 4 5 1 0 45704 5 6 1 0 45705 5 7 2 3 45706 7 8 1 0 45707 8 9 1 0 45708 9 10 2 0 45709 10 11 1 0 45710 11 12 2 0 45711 12 13 1 0 45712 13 14 2 0 45713 14 9 1 0 45714 8 15 1 0 45715 15 16 1 0 45716 16 17 2 0 45717 16 18 1 0 45718 7 19 1 0 45719 19 20 2 0 45720 19 21 1 0 45721 21 22 1 0 45722 22 4 1 0 45723 22 23 2 0 45724 23 1 1 0 45725M END 45726> <ID> (988) 457271246 45728 45729> <NAME> (988) 45730Warfarin 45731 45732> <SOL> (988) 45733-3.89 45734 45735> <SOL_classification> (988) 45736(A) low 45737 45738> <smiles> (988) 45739c1ccc2C(O)=C(C(c3ccccc3)CC(=O)C)C(=O)Oc2c1 45740 45741$$$$ 45742Kebuzone 45743 RDKit 2D 45744 45745 24 26 0 0 0 0 0 0 0 0999 V2000 45746 9.3071 -1.8175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45747 8.8153 -2.9121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45748 9.5177 -3.8850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 45749 7.3221 -3.0635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45750 6.4437 -1.8466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45751 4.9531 -1.9978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45752 3.9511 -0.8815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45753 4.1955 0.2934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 45754 2.5987 -1.5004 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 45755 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45756 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45757 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45758 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45759 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45760 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45761 2.7343 -2.9815 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 45762 1.6115 -3.9772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45763 0.1606 -3.6178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45764 -0.8791 -4.6991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45765 -0.4625 -6.1401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45766 0.9937 -6.4998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45767 2.0333 -5.4186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45768 4.2010 -3.2956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45769 4.6873 -4.3927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 45770 1 2 1 0 45771 2 3 2 0 45772 2 4 1 0 45773 4 5 1 0 45774 5 6 1 0 45775 6 7 1 0 45776 7 8 2 0 45777 7 9 1 0 45778 9 10 1 0 45779 10 11 2 0 45780 11 12 1 0 45781 12 13 2 0 45782 13 14 1 0 45783 14 15 2 0 45784 15 10 1 0 45785 9 16 1 0 45786 16 17 1 0 45787 17 18 2 0 45788 18 19 1 0 45789 19 20 2 0 45790 20 21 1 0 45791 21 22 2 0 45792 22 17 1 0 45793 16 23 1 0 45794 23 6 1 0 45795 23 24 2 0 45796M END 45797> <ID> (989) 457981248 45799 45800> <NAME> (989) 45801Kebuzone 45802 45803> <SOL> (989) 45804-3.27 45805 45806> <SOL_classification> (989) 45807(A) low 45808 45809> <smiles> (989) 45810CC(=O)CCC1C(=O)N(c2ccccc2)N(c3ccccc3)C1=O 45811 45812$$$$ 45813Cinchonidine 45814 RDKit 2D 45815 45816 22 25 0 0 0 0 0 0 0 0999 V2000 45817 -0.2489 -3.5938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 45818 -1.2907 -2.9981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45819 -1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45820 0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45821 0.0000 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45822 -1.2964 1.4973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 45823 -2.6111 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45824 1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45825 2.5929 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45826 2.5929 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45827 1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45828 -2.6111 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45829 -2.5870 -3.7544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45830 -2.5808 -5.2644 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 45831 -3.8791 -5.4379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45832 -3.9340 -3.6744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45833 -5.2300 -3.7933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45834 -5.1941 -5.2388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45835 -6.4766 -6.0349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45836 -6.4395 -7.2344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45837 -3.8268 -5.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45838 -3.9484 -2.9956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45839 1 2 1 0 45840 2 3 1 0 45841 3 4 2 0 45842 4 5 1 0 45843 5 6 2 0 45844 6 7 1 0 45845 5 8 1 0 45846 8 9 2 0 45847 9 10 1 0 45848 4 11 1 0 45849 11 10 2 0 45850 3 12 1 0 45851 12 7 2 0 45852 2 13 1 0 45853 13 14 1 0 45854 14 15 1 0 45855 15 16 1 0 45856 16 17 1 0 45857 17 18 1 0 45858 18 19 1 0 45859 19 20 2 0 45860 14 21 1 0 45861 21 18 1 0 45862 13 22 1 0 45863 22 17 1 0 45864M END 45865> <ID> (990) 458661249 45867 45868> <NAME> (990) 45869Cinchonidine 45870 45871> <SOL> (990) 45872-3.07 45873 45874> <SOL_classification> (990) 45875(A) low 45876 45877> <smiles> (990) 45878OC(c(c(c(nc1)ccc2)c2)c1)C(N(CCC3C4C=C)C4)C3 45879 45880$$$$ 45881Mepazine 45882 RDKit 2D 45883 45884 22 25 0 0 0 0 0 0 0 0999 V2000 45885 -3.8968 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45886 -3.8968 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45887 -2.5978 -1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45888 -1.2989 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45889 0.0000 -1.5002 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 45890 1.2806 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45891 2.5978 -1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45892 3.8968 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45893 3.8968 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45894 2.5978 1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45895 1.2806 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45896 0.0000 1.5002 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 45897 0.0058 3.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45898 -1.2905 3.7573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45899 -1.2869 5.2573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45900 -2.5840 6.0106 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 45901 -2.5811 7.2106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45902 -3.8849 5.2638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45903 -3.8887 3.7638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45904 -2.5915 3.0106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45905 -1.2989 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45906 -2.5978 1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45907 1 2 2 0 45908 2 3 1 0 45909 3 4 2 0 45910 4 5 1 0 45911 5 6 1 0 45912 6 7 2 0 45913 7 8 1 0 45914 8 9 2 0 45915 9 10 1 0 45916 10 11 2 0 45917 11 6 1 0 45918 11 12 1 0 45919 12 13 1 0 45920 13 14 1 0 45921 14 15 1 0 45922 15 16 1 0 45923 16 17 1 0 45924 16 18 1 0 45925 18 19 1 0 45926 19 20 1 0 45927 20 14 1 0 45928 12 21 1 0 45929 21 4 1 0 45930 21 22 2 0 45931 22 1 1 0 45932M END 45933> <ID> (991) 459341251 45935 45936> <NAME> (991) 45937Mepazine 45938 45939> <SOL> (991) 45940-4.74 45941 45942> <SOL_classification> (991) 45943(A) low 45944 45945> <smiles> (991) 45946c1ccc2Sc3ccccc3N(CC4CN(C)CCC4)c2c1 45947 45948$$$$ 45949Amitraz 45950 RDKit 2D 45951 45952 22 23 0 0 0 0 0 0 0 0999 V2000 45953 5.2024 -2.6932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45954 5.2003 -1.4932 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 45955 3.8990 -0.7455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45956 2.6003 -1.4977 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 45957 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45958 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45959 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45960 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45961 -2.3383 1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45962 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45963 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45964 0.0000 -2.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45965 6.4990 -0.7409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45966 7.8003 -1.4887 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 45967 9.0990 -0.7364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45968 9.0939 0.7637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45969 10.3903 1.5181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45970 11.6919 0.7726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45971 12.7291 1.3762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45972 11.6971 -0.7274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45973 10.4007 -1.4818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45974 10.4049 -2.6818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45975 1 2 1 0 45976 2 3 1 0 45977 3 4 2 3 45978 4 5 1 0 45979 5 6 2 0 45980 6 7 1 0 45981 7 8 2 0 45982 8 9 1 0 45983 8 10 1 0 45984 10 11 2 0 45985 11 5 1 0 45986 11 12 1 0 45987 2 13 1 0 45988 13 14 2 3 45989 14 15 1 0 45990 15 16 2 0 45991 16 17 1 0 45992 17 18 2 0 45993 18 19 1 0 45994 18 20 1 0 45995 20 21 2 0 45996 21 15 1 0 45997 21 22 1 0 45998M END 45999> <ID> (992) 460001252 46001 46002> <NAME> (992) 46003Amitraz 46004 46005> <SOL> (992) 46006-5.47 46007 46008> <SOL_classification> (992) 46009(A) low 46010 46011> <smiles> (992) 46012CN(C=Nc1ccc(C)cc1C)C=Nc2ccc(C)cc2C 46013 46014$$$$ 46015Methotrimeprazine 46016 RDKit 2D 46017 46018 23 25 0 0 0 0 0 0 0 0999 V2000 46019 -3.8968 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46020 -3.8968 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46021 -2.5978 -1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46022 -1.2989 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46023 0.0000 -1.5002 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 46024 1.2806 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46025 2.5978 -1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46026 3.8968 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46027 3.8968 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46028 5.1950 1.5032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 46029 5.1933 2.7032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46030 2.5978 1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46031 1.2806 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46032 0.0000 1.5002 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 46033 0.0058 3.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46034 -1.2905 3.7573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46035 -2.3323 3.1617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46036 -1.2846 5.2581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46037 -2.5809 6.0145 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 46038 -2.5762 7.2145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46039 -3.6227 5.4189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46040 -1.2989 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46041 -2.5978 1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46042 1 2 2 0 46043 2 3 1 0 46044 3 4 2 0 46045 4 5 1 0 46046 5 6 1 0 46047 6 7 2 0 46048 7 8 1 0 46049 8 9 2 0 46050 9 10 1 0 46051 10 11 1 0 46052 9 12 1 0 46053 12 13 2 0 46054 13 6 1 0 46055 13 14 1 0 46056 14 15 1 0 46057 15 16 1 0 46058 16 17 1 0 46059 16 18 1 0 46060 18 19 1 0 46061 19 20 1 0 46062 19 21 1 0 46063 14 22 1 0 46064 22 4 1 0 46065 22 23 2 0 46066 23 1 1 0 46067M END 46068> <ID> (993) 460691254 46070 46071> <NAME> (993) 46072Methotrimeprazine 46073 46074> <SOL> (993) 46075-4.22 46076 46077> <SOL_classification> (993) 46078(A) low 46079 46080> <smiles> (993) 46081c1ccc2Sc3ccc(OC)cc3N(CC(C)CN(C)C)c2c1 46082 46083$$$$ 46084Adrenosterone 46085 RDKit 2D 46086 46087 22 25 0 0 0 0 0 0 0 0999 V2000 46088 -4.1792 -0.4015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46089 -4.1792 -1.8432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46090 -5.2209 -2.4390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 46091 -2.9382 -2.5732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46092 -1.6790 -1.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46093 -0.4197 -2.5550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46094 0.8212 -1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46095 0.8030 -0.3650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46096 2.0440 0.3467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46097 4.5625 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46098 4.5625 1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46099 3.3032 2.5367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46100 3.2968 3.7367 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 46101 2.0440 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46102 2.0413 2.9885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46103 0.8030 2.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46104 -0.4562 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46105 -1.4997 2.3811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 46106 -0.4380 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46107 -1.6790 -0.3832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46108 -1.6930 0.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46109 -2.9565 0.3102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46110 1 2 1 0 46111 2 3 2 0 46112 2 4 1 0 46113 4 5 2 3 46114 5 6 1 0 46115 6 7 1 0 46116 7 8 1 0 46117 8 9 1 0 46118 9 10 1 0 46119 10 11 1 0 46120 11 12 1 0 46121 12 13 2 0 46122 12 14 1 0 46123 14 9 1 0 46124 14 15 1 0 46125 14 16 1 0 46126 16 17 1 0 46127 17 18 2 0 46128 17 19 1 0 46129 19 8 1 0 46130 19 20 1 0 46131 20 5 1 0 46132 20 21 1 0 46133 20 22 1 0 46134 22 1 1 0 46135M END 46136> <ID> (994) 461371255 46138 46139> <NAME> (994) 46140Adrenosterone 46141 46142> <SOL> (994) 46143-3.48 46144 46145> <SOL_classification> (994) 46146(A) low 46147 46148> <smiles> (994) 46149C1C(=O)C=C2CCC3C4CCC(=O)C4(C)CC(=O)C3C2(C)C1 46150 46151$$$$ 46152Prasterone 46153 RDKit 2D 46154 46155 21 24 0 0 0 0 0 0 0 0999 V2000 46156 -4.1792 -0.4015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46157 -4.1792 -1.8432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46158 -5.2209 -2.4390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 46159 -2.9382 -2.5732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46160 -1.6790 -1.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46161 -0.4197 -2.5550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46162 0.8212 -1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46163 0.8030 -0.3650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46164 2.0440 0.3467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46165 4.5625 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46166 4.5625 1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46167 3.3032 2.5367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46168 3.2968 3.7367 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 46169 2.0440 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46170 2.0413 2.9885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46171 0.8030 2.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46172 -0.4562 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46173 -0.4380 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46174 -1.6790 -0.3832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46175 -1.6930 0.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46176 -2.9565 0.3102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46177 1 2 1 0 46178 2 3 1 0 46179 2 4 1 0 46180 4 5 1 0 46181 5 6 2 3 46182 6 7 1 0 46183 7 8 1 0 46184 8 9 1 0 46185 9 10 1 0 46186 10 11 1 0 46187 11 12 1 0 46188 12 13 2 0 46189 12 14 1 0 46190 14 9 1 0 46191 14 15 1 0 46192 14 16 1 0 46193 16 17 1 0 46194 17 18 1 0 46195 18 8 1 0 46196 18 19 1 0 46197 19 5 1 0 46198 19 20 1 0 46199 19 21 1 0 46200 21 1 1 0 46201M END 46202> <ID> (995) 462031256 46204 46205> <NAME> (995) 46206Prasterone 46207 46208> <SOL> (995) 46209-4.12 46210 46211> <SOL_classification> (995) 46212(A) low 46213 46214> <smiles> (995) 46215C1C(O)CC2=CCC3C4CCC(=O)C4(C)CCC3C2(C)C1 46216 46217$$$$ 46218Androstane-17-one 46219 RDKit 2D 46220 46221 20 23 0 0 0 0 0 0 0 0999 V2000 46222 3.2968 3.7367 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 46223 3.3032 2.5367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46224 2.0440 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46225 2.0440 0.3467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46226 0.8030 -0.3650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46227 0.8212 -1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46228 -0.4197 -2.5550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46229 -1.6790 -1.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46230 -1.6790 -0.3832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46231 -0.4380 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46232 -0.4562 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46233 0.8030 2.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46234 -1.6930 0.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46235 -2.9565 0.3102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46236 -4.1792 -0.4015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46237 -4.1792 -1.8432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46238 -2.9382 -2.5732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46239 4.5625 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46240 4.5625 1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46241 2.0413 2.9885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46242 1 2 2 0 46243 2 3 1 0 46244 3 4 1 0 46245 4 5 1 0 46246 5 6 1 0 46247 6 7 1 0 46248 7 8 1 0 46249 8 9 1 0 46250 9 10 1 0 46251 10 5 1 0 46252 10 11 1 0 46253 11 12 1 0 46254 12 3 1 0 46255 9 13 1 0 46256 9 14 1 0 46257 14 15 1 0 46258 15 16 1 0 46259 16 17 1 0 46260 17 8 1 0 46261 4 18 1 0 46262 18 19 1 0 46263 19 2 1 0 46264 3 20 1 0 46265M END 46266> <ID> (996) 462671257 46268 46269> <NAME> (996) 46270Androstane-17-one 46271 46272> <SOL> (996) 46273-6.7 46274 46275> <SOL_classification> (996) 46276(A) low 46277 46278> <smiles> (996) 46279O=C1C2(C(C3CCC4C(C3CC2)(C)CCCC4)CC1)C 46280 46281$$$$ 46282Androsterone 46283 RDKit 2D 46284 46285 21 24 0 0 0 0 0 0 0 0999 V2000 46286 -4.1792 -0.4015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46287 -4.1792 -1.8432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46288 -5.2209 -2.4390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 46289 -2.9382 -2.5732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46290 -1.6790 -1.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46291 -0.4197 -2.5550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46292 0.8212 -1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46293 0.8030 -0.3650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46294 2.0440 0.3467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46295 4.5625 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46296 4.5625 1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46297 3.3032 2.5367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46298 3.2968 3.7367 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 46299 2.0440 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46300 2.0413 2.9885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46301 0.8030 2.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46302 -0.4562 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46303 -0.4380 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46304 -1.6790 -0.3832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46305 -1.6930 0.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46306 -2.9565 0.3102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46307 1 2 1 0 46308 2 3 1 0 46309 2 4 1 0 46310 4 5 1 0 46311 5 6 1 0 46312 6 7 1 0 46313 7 8 1 0 46314 8 9 1 0 46315 9 10 1 0 46316 10 11 1 0 46317 11 12 1 0 46318 12 13 2 0 46319 12 14 1 0 46320 14 9 1 0 46321 14 15 1 0 46322 14 16 1 0 46323 16 17 1 0 46324 17 18 1 0 46325 18 8 1 0 46326 18 19 1 0 46327 19 5 1 0 46328 19 20 1 0 46329 19 21 1 0 46330 21 1 1 0 46331M END 46332> <ID> (997) 463331259 46334 46335> <NAME> (997) 46336Androsterone 46337 46338> <SOL> (997) 46339-4.4 46340 46341> <SOL_classification> (997) 46342(A) low 46343 46344> <smiles> (997) 46345C1C(O)CC2CCC3C4CCC(=O)C4(C)CCC3C2(C)C1 46346 46347$$$$ 46348Hydroxyisoandrosterone 46349 RDKit 2D 46350 46351 22 25 0 0 0 0 0 0 0 0999 V2000 46352 -4.1792 -0.4015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46353 -4.1792 -1.8432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46354 -5.2209 -2.4390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 46355 -2.9382 -2.5732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46356 -1.6790 -1.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46357 -0.4197 -2.5550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46358 0.8212 -1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46359 0.8030 -0.3650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46360 2.0440 0.3467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46361 4.5625 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46362 4.5625 1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46363 3.3032 2.5367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46364 3.2968 3.7367 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 46365 2.0440 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46366 2.0413 2.9885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46367 0.8030 2.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46368 -0.4562 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46369 -1.4997 2.3811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 46370 -0.4380 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46371 -1.6790 -0.3832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46372 -1.6930 0.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46373 -2.9565 0.3102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46374 1 2 1 0 46375 2 3 1 0 46376 2 4 1 0 46377 4 5 1 0 46378 5 6 1 0 46379 6 7 1 0 46380 7 8 1 0 46381 8 9 1 0 46382 9 10 1 0 46383 10 11 1 0 46384 11 12 1 0 46385 12 13 2 0 46386 12 14 1 0 46387 14 9 1 0 46388 14 15 1 0 46389 14 16 1 0 46390 16 17 1 0 46391 17 18 1 0 46392 17 19 1 0 46393 19 8 1 0 46394 19 20 1 0 46395 20 5 1 0 46396 20 21 1 0 46397 20 22 1 0 46398 22 1 1 0 46399M END 46400> <ID> (998) 464011261 46402 46403> <NAME> (998) 46404Hydroxyisoandrosterone 46405 46406> <SOL> (998) 46407-3.59 46408 46409> <SOL_classification> (998) 46410(A) low 46411 46412> <smiles> (998) 46413C1C(O)CC2CCC3C4CCC(=O)C4(C)CC(O)C3C2(C)C1 46414 46415$$$$ 46416Methoprene 46417 RDKit 2D 46418 46419 22 21 0 0 0 0 0 0 0 0999 V2000 46420 0.2606 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46421 1.3000 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 46422 2.6000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46423 2.6000 -1.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46424 1.5608 -0.6002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46425 3.9000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46426 5.2000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46427 6.5000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46428 7.7999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46429 7.7999 -1.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46430 9.0999 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46431 10.3999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46432 11.6999 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46433 12.9999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46434 12.9999 -1.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46435 14.2999 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46436 15.5999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46437 15.5999 -1.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 46438 16.8999 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 46439 18.1999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46440 19.2393 0.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46441 18.1999 -1.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46442 1 2 1 0 46443 2 3 1 0 46444 3 4 1 0 46445 3 5 1 0 46446 3 6 1 0 46447 6 7 1 0 46448 7 8 1 0 46449 8 9 1 0 46450 9 10 1 0 46451 9 11 1 0 46452 11 12 1 0 46453 12 13 2 3 46454 13 14 1 0 46455 14 15 1 0 46456 14 16 2 3 46457 16 17 1 0 46458 17 18 2 0 46459 17 19 1 0 46460 19 20 1 0 46461 20 21 1 0 46462 20 22 1 0 46463M END 46464> <ID> (999) 464651262 46466 46467> <NAME> (999) 46468Methoprene 46469 46470> <SOL> (999) 46471-5.19 46472 46473> <SOL_classification> (999) 46474(A) low 46475 46476> <smiles> (999) 46477COC(C)(C)CCCC(C)CC=CC(C)=CC(=O)OC(C)C 46478 46479$$$$ 46480Amitriptyline 46481 RDKit 2D 46482 46483 21 23 0 0 0 0 0 0 0 0999 V2000 46484 -1.7867 -7.0489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46485 -1.7739 -5.8489 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 46486 -2.8069 -5.2383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46487 -0.4668 -5.1115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46488 -0.4509 -3.6108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46489 0.8563 -2.8734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46490 0.8722 -1.3706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46491 2.2272 -0.7320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46492 3.3486 -1.7444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46493 4.7970 -1.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46494 5.1241 0.0934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46495 4.0183 1.1214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46496 2.5854 0.7009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46497 1.6509 1.9313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46498 0.1246 1.9313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46499 -0.7943 0.7632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46500 -2.2272 1.1993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46501 -3.3330 0.1557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46502 -3.0215 -1.2460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46503 -1.5730 -1.7444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46504 -0.4672 -0.7164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46505 1 2 1 0 46506 2 3 1 0 46507 2 4 1 0 46508 4 5 1 0 46509 5 6 1 0 46510 6 7 2 3 46511 7 8 1 0 46512 8 9 2 0 46513 9 10 1 0 46514 10 11 2 0 46515 11 12 1 0 46516 12 13 2 0 46517 13 8 1 0 46518 13 14 1 0 46519 14 15 1 0 46520 15 16 1 0 46521 16 17 2 0 46522 17 18 1 0 46523 18 19 2 0 46524 19 20 1 0 46525 20 21 2 0 46526 21 7 1 0 46527 21 16 1 0 46528M END 46529> <ID> (1000) 465301263 46531 46532> <NAME> (1000) 46533Amitriptyline 46534 46535> <SOL> (1000) 46536-4.46 46537 46538> <SOL_classification> (1000) 46539(A) low 46540 46541> <smiles> (1000) 46542CN(C)CCC=C2c1ccccc1CCc3ccccc23 46543 46544$$$$ 46545Quinidine 46546 RDKit 2D 46547 46548 24 27 0 0 0 0 0 0 0 0999 V2000 46549 -3.9091 1.5019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 46550 -2.6111 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46551 -2.6111 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46552 -1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46553 0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46554 1.2964 -1.4973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 46555 2.5929 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46556 2.5929 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46557 1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46558 1.2995 2.9981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46559 0.2613 3.5999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 46560 2.6003 3.7467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46561 2.6031 5.2567 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 46562 3.9023 5.4225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46563 3.9469 3.6587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46564 5.2434 3.7700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46565 5.2161 5.2157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46566 6.5033 6.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46567 6.4733 7.2039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46568 3.8533 5.9830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46569 3.9572 2.9799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46570 0.0000 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46571 -1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46572 -3.9072 2.7019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46573 1 2 1 0 46574 2 3 2 0 46575 3 4 1 0 46576 4 5 2 0 46577 5 6 1 0 46578 6 7 2 0 46579 7 8 1 0 46580 8 9 2 0 46581 9 10 1 0 46582 10 11 1 0 46583 10 12 1 0 46584 12 13 1 0 46585 13 14 1 0 46586 14 15 1 0 46587 15 16 1 0 46588 16 17 1 0 46589 17 18 1 0 46590 18 19 2 0 46591 13 20 1 0 46592 20 17 1 0 46593 12 21 1 0 46594 21 16 1 0 46595 5 22 1 0 46596 22 9 1 0 46597 2 23 1 0 46598 23 22 2 0 46599 1 24 1 0 46600M END 46601> <ID> (1001) 466021265 46603 46604> <NAME> (1001) 46605Quinidine 46606 46607> <SOL> (1001) 46608-3.37 46609 46610> <SOL_classification> (1001) 46611(A) low 46612 46613> <smiles> (1001) 46614O(c(ccc(nccc1C(O)C(N(CCC2C3C=C)C3)C2)c14)c4)C 46615 46616$$$$ 46617Ethinyl_Estradiol 46618 RDKit 2D 46619 46620 22 25 0 0 0 0 0 0 0 0999 V2000 46621 2.2475 3.1071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 46622 3.3032 2.5367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46623 4.5984 3.2544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46624 5.6339 3.8610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46625 2.0440 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46626 2.0440 0.3467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46627 0.8030 -0.3650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46628 -0.4380 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46629 -1.6790 -0.3832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46630 -1.6790 -1.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46631 -2.9382 -2.5732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46632 -4.1792 -1.8432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46633 -5.2209 -2.4390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 46634 -4.1792 -0.4015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46635 -0.4197 -2.5550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46636 -2.9565 0.3102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46637 -0.4562 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46638 0.8212 -1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46639 4.5625 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46640 0.8030 2.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46641 1.0061 1.1862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46642 4.5625 1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46643 1 2 1 0 46644 2 3 1 0 46645 3 4 3 0 46646 2 5 1 0 46647 5 6 1 0 46648 6 7 1 0 46649 7 8 1 0 46650 8 9 1 0 46651 9 10 2 0 46652 10 11 1 0 46653 11 12 2 0 46654 12 13 1 0 46655 12 14 1 0 46656 10 15 1 0 46657 9 16 1 0 46658 16 14 2 0 46659 8 17 1 0 46660 7 18 1 0 46661 18 15 1 0 46662 6 19 1 0 46663 5 20 1 0 46664 20 17 1 0 46665 5 21 1 0 46666 2 22 1 0 46667 22 19 1 0 46668M END 46669> <ID> (1002) 466701267 46671 46672> <NAME> (1002) 46673Ethinyl_Estradiol 46674 46675> <SOL> (1002) 46676-4.3 46677 46678> <SOL_classification> (1002) 46679(A) low 46680 46681> <smiles> (1002) 46682OC(C#C)(C(C(C(C(c(c(cc(O)c1)C2)c1)C3)C2)C4)(C3)C)C4 46683 46684$$$$ 46685Ajmaline 46686 RDKit 2D 46687 46688 24 29 0 0 0 0 0 0 0 0999 V2000 46689 -4.4200 1.3400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46690 -4.8400 0.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46691 -3.9200 -0.8600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46692 -2.6200 -0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46693 -1.5800 -1.3600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 46694 -1.5800 -2.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46695 -0.5100 -0.5900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46696 0.7500 -0.9200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46697 1.0300 -2.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46698 1.9300 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46699 3.1600 -1.5200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46700 4.2573 -2.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46701 5.4018 -2.1645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46702 2.7800 -0.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46703 3.6584 0.4675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 46704 1.6300 0.0200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 46705 1.2500 1.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46706 1.9600 2.4200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46707 0.0000 1.5900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46708 -0.8900 0.6300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46709 -0.6500 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46710 -1.4213 3.4193 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 46711 -2.2100 0.6300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46712 -3.0900 1.6300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46713 1 2 2 0 46714 2 3 1 0 46715 3 4 2 0 46716 4 5 1 0 46717 5 6 1 0 46718 5 7 1 0 46719 7 8 1 0 46720 8 9 1 0 46721 9 10 1 0 46722 10 11 1 0 46723 11 12 1 0 46724 12 13 1 0 46725 11 14 1 0 46726 14 15 1 0 46727 14 16 1 0 46728 16 8 1 0 46729 16 17 1 0 46730 17 18 1 0 46731 18 10 1 0 46732 17 19 1 0 46733 19 20 1 0 46734 20 7 1 0 46735 20 21 1 0 46736 21 18 1 0 46737 21 22 1 0 46738 20 23 1 0 46739 23 4 1 0 46740 23 24 2 0 46741 24 1 1 0 46742M END 46743> <ID> (1003) 467441268 46745 46746> <NAME> (1003) 46747Ajmaline 46748 46749> <SOL> (1003) 46750-2.82 46751 46752> <SOL_classification> (1003) 46753(B) medium 46754 46755> <smiles> (1003) 46756c1ccc2N(C)C3C4CC5C(CC)C(O)N4C(C56)CC3(C6O)c2c1 46757 46758$$$$ 46759Amygdalin 46760 RDKit 2D 46761 46762 32 34 0 0 0 0 0 0 0 0999 V2000 46763 1.5766 0.8170 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 46764 2.7581 0.6073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46765 4.2359 0.3451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46766 5.2015 1.4940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46767 6.5015 0.7457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46768 7.7996 1.4974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46769 7.7977 2.9974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46770 6.4977 3.7457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46771 5.1996 2.9940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46772 4.7472 -1.0659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 46773 6.2247 -1.3296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46774 7.6871 -1.5541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46775 8.1970 -2.9648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46776 8.9486 -2.0293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 46777 7.2303 -4.1117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46778 5.7537 -3.8480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46779 5.2438 -2.4373 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 46780 4.3032 -3.5519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46781 3.7924 -2.1406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 46782 2.3150 -1.8764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46783 0.8652 -1.5808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46784 -0.1015 -2.7276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46785 -0.4827 -1.5898 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 46786 0.4083 -4.1383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46787 1.8849 -4.4021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46788 2.8517 -3.2553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 46789 3.3483 -4.6266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46790 3.8117 -5.7335 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 46791 -0.7677 -3.8995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 46792 1.6701 -0.6907 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 46793 6.7959 -2.9931 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 46794 7.2402 -0.4405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 46795 1 2 3 0 46796 2 3 1 0 46797 3 4 1 0 46798 4 5 2 0 46799 5 6 1 0 46800 6 7 2 0 46801 7 8 1 0 46802 8 9 2 0 46803 9 4 1 0 46804 3 10 1 0 46805 10 11 1 0 46806 11 12 1 0 46807 12 13 1 0 46808 13 14 1 0 46809 13 15 1 0 46810 15 16 1 0 46811 16 17 1 0 46812 17 11 1 0 46813 16 18 1 0 46814 18 19 1 0 46815 19 20 1 0 46816 20 21 1 0 46817 21 22 1 0 46818 22 23 1 0 46819 22 24 1 0 46820 24 25 1 0 46821 25 26 1 0 46822 26 20 1 0 46823 25 27 1 0 46824 27 28 1 0 46825 24 29 1 0 46826 21 30 1 0 46827 15 31 1 0 46828 12 32 1 0 46829M END 46830> <ID> (1004) 468311269 46832 46833> <NAME> (1004) 46834Amygdalin 46835 46836> <SOL> (1004) 46837-0.77 46838 46839> <SOL_classification> (1004) 46840(C) high 46841 46842> <smiles> (1004) 46843N#CC(c2ccccc2)OC3(C(C(O)(H)C(C(O3)(COC1(C(C(O)(H)C(C(O1)(CO)H)(O)H)(O)H)H)H)(O)H)(O)H)H 46844 46845$$$$ 46846Cinmetacin 46847 RDKit 2D 46848 46849 26 28 0 0 0 0 0 0 0 0999 V2000 46850 -2.3155 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46851 -2.3155 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46852 -3.6187 -1.4919 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 46853 -3.6251 -2.6919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46854 -1.0028 -1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46855 0.2917 -0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46856 1.7138 -1.2033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46857 2.1855 -2.6254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46858 3.6552 -2.9294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46859 4.0330 -4.0684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 46860 4.4530 -2.0330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 46861 2.5889 0.0182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46862 3.7889 0.0269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46863 1.7138 1.2033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 46864 2.1812 2.6271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46865 1.3808 3.5211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 46866 3.6500 2.9355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46867 4.1182 4.3614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46868 5.5870 4.6698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46869 6.0571 6.0943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46870 7.5257 6.3996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46871 8.5244 5.2803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46872 8.0544 3.8559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46873 6.5858 3.5506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46874 0.2917 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46875 -1.0028 1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46876 1 2 2 0 46877 2 3 1 0 46878 3 4 1 0 46879 2 5 1 0 46880 5 6 2 0 46881 6 7 1 0 46882 7 8 1 0 46883 8 9 1 0 46884 9 10 2 0 46885 9 11 1 0 46886 7 12 2 0 46887 12 13 1 0 46888 12 14 1 0 46889 14 15 1 0 46890 15 16 2 0 46891 15 17 1 0 46892 17 18 2 3 46893 18 19 1 0 46894 19 20 2 0 46895 20 21 1 0 46896 21 22 2 0 46897 22 23 1 0 46898 23 24 2 0 46899 24 19 1 0 46900 14 25 1 0 46901 25 6 1 0 46902 25 26 2 0 46903 26 1 1 0 46904M END 46905> <ID> (1005) 469061271 46907 46908> <NAME> (1005) 46909Cinmetacin 46910 46911> <SOL> (1005) 46912-5.54 46913 46914> <SOL_classification> (1005) 46915(A) low 46916 46917> <smiles> (1005) 46918c1c(OC)cc2c(CC(=O)O)c(C)n(C(=O)C=Cc3ccccc3)c2c1 46919 46920$$$$ 46921Permethrin 46922 RDKit 2D 46923 46924 26 28 0 0 0 0 0 0 0 0999 V2000 46925 5.6761 -5.8681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46926 4.6369 -6.4681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46927 4.6673 -7.6677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46928 3.1369 -6.4628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46929 1.8310 -7.1813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46930 0.5467 -6.4048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46931 -0.5048 -6.9831 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 46932 0.5713 -5.2051 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 46933 3.8912 -5.2578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46934 3.8933 -3.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46935 4.9336 -3.1588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 46936 2.5951 -3.0039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 46937 2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46938 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46939 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46940 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46941 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46942 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46943 -2.5972 -1.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 46944 -2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46945 -3.8915 -3.7585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46946 -3.8863 -5.2585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46947 -2.5847 -6.0040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46948 -1.2883 -5.2495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46949 -1.2935 -3.7495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46950 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46951 1 2 1 0 46952 2 3 1 0 46953 2 4 1 0 46954 4 5 1 0 46955 5 6 2 3 46956 6 7 1 0 46957 6 8 1 0 46958 4 9 1 0 46959 9 2 1 0 46960 9 10 1 0 46961 10 11 2 0 46962 10 12 1 0 46963 12 13 1 0 46964 13 14 1 0 46965 14 15 2 0 46966 15 16 1 0 46967 16 17 2 0 46968 17 18 1 0 46969 18 19 1 0 46970 19 20 1 0 46971 20 21 2 0 46972 21 22 1 0 46973 22 23 2 0 46974 23 24 1 0 46975 24 25 2 0 46976 25 20 1 0 46977 18 26 2 0 46978 26 14 1 0 46979M END 46980> <ID> (1006) 469811272 46982 46983> <NAME> (1006) 46984Permethrin 46985 46986> <SOL> (1006) 46987-6.29 46988 46989> <SOL_classification> (1006) 46990(A) low 46991 46992> <smiles> (1006) 46993CC1(C)C(C=C(Cl)Cl)C1C(=O)OCc3cccc(Oc2ccccc2)c3 46994 46995$$$$ 46996Demeclocycline 46997 RDKit 2D 46998 46999 32 35 0 0 0 0 0 0 0 0999 V2000 47000 4.5671 0.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47001 4.5671 -1.2660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47002 3.2691 -2.0191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47003 3.2691 -3.2191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 47004 1.9711 -1.2660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47005 0.6891 -2.0191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47006 0.6923 -3.2191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 47007 -0.6089 -1.2660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47008 -1.9070 -2.0191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47009 -1.9070 -3.2191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 47010 -3.2050 -1.2660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47011 -3.2050 -2.4660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 47012 -4.5030 -2.0191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47013 -4.5030 -3.2191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 47014 -5.8010 -1.2660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47015 -7.1046 -2.0099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47016 -8.1411 -1.4053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 47017 -7.1103 -3.2099 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 47018 -5.8010 0.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47019 -6.8436 0.8184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 47020 -4.5030 0.9935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47021 -4.5061 2.4940 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 47022 -5.5462 3.0925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47023 -3.4679 3.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47024 -3.2050 0.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47025 -1.9070 0.9935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47026 -0.6089 0.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47027 0.6891 0.9935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47028 0.6923 2.1935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 47029 1.9711 0.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47030 3.2691 0.9935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47031 3.2691 2.1935 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 47032 1 2 2 0 47033 2 3 1 0 47034 3 4 1 0 47035 3 5 2 0 47036 5 6 1 0 47037 6 7 2 0 47038 6 8 1 0 47039 8 9 2 3 47040 9 10 1 0 47041 9 11 1 0 47042 11 12 1 0 47043 11 13 1 0 47044 13 14 2 0 47045 13 15 1 0 47046 15 16 1 0 47047 16 17 2 0 47048 16 18 1 0 47049 15 19 2 3 47050 19 20 1 0 47051 19 21 1 0 47052 21 22 1 0 47053 22 23 1 0 47054 22 24 1 0 47055 21 25 1 0 47056 25 11 1 0 47057 25 26 1 0 47058 26 27 1 0 47059 27 8 1 0 47060 27 28 1 0 47061 28 29 1 0 47062 28 30 1 0 47063 30 5 1 0 47064 30 31 2 0 47065 31 1 1 0 47066 31 32 1 0 47067M END 47068> <ID> (1007) 470691273 47070 47071> <NAME> (1007) 47072Demeclocycline 47073 47074> <SOL> (1007) 47075-2.52 47076 47077> <SOL_classification> (1007) 47078(B) medium 47079 47080> <smiles> (1007) 47081c1cc(O)c2C(=O)C3=C(O)C4(O)C(=O)C(C(=O)N)=C(O)C(N(C)C)C4CC3C(O)c2c1Cl 47082 47083$$$$ 47084Pericyazine 47085 RDKit 2D 47086 47087 26 29 0 0 0 0 0 0 0 0999 V2000 47088 -3.8968 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47089 -3.8968 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47090 -2.5978 -1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47091 -1.2989 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47092 0.0000 -1.5002 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 47093 1.2806 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47094 2.5978 -1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47095 3.8968 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47096 3.8968 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47097 5.1965 1.5005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47098 6.2357 2.1005 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 47099 2.5978 1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47100 1.2806 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47101 0.0000 1.5002 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 47102 0.0058 3.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47103 -1.2905 3.7573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47104 -1.2846 5.2581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47105 -2.5809 6.0145 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 47106 -2.5772 7.5145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47107 -3.8744 8.2678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47108 -5.1753 7.5211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47109 -6.2130 8.1237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 47110 -5.1791 6.0211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47111 -3.8819 5.2678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47112 -1.2989 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47113 -2.5978 1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47114 1 2 2 0 47115 2 3 1 0 47116 3 4 2 0 47117 4 5 1 0 47118 5 6 1 0 47119 6 7 2 0 47120 7 8 1 0 47121 8 9 2 0 47122 9 10 1 0 47123 10 11 3 0 47124 9 12 1 0 47125 12 13 2 0 47126 13 6 1 0 47127 13 14 1 0 47128 14 15 1 0 47129 15 16 1 0 47130 16 17 1 0 47131 17 18 1 0 47132 18 19 1 0 47133 19 20 1 0 47134 20 21 1 0 47135 21 22 1 0 47136 21 23 1 0 47137 23 24 1 0 47138 24 18 1 0 47139 14 25 1 0 47140 25 4 1 0 47141 25 26 2 0 47142 26 1 1 0 47143M END 47144> <ID> (1008) 471451274 47146 47147> <NAME> (1008) 47148Pericyazine 47149 47150> <SOL> (1008) 47151-3.98 47152 47153> <SOL_classification> (1008) 47154(A) low 47155 47156> <smiles> (1008) 47157c1ccc2Sc3ccc(C(#N))cc3N(CCCN4CCC(O)CC4)c2c1 47158 47159$$$$ 47160Aldosterone 47161 RDKit 2D 47162 47163 26 30 0 0 0 0 0 0 0 0999 V2000 47164 -5.0000 -1.2300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47165 -5.0100 -2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47166 -6.0538 -3.3920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 47167 -3.6800 -3.5800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47168 -2.3700 -2.8200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47169 -1.0200 -3.6100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47170 0.2700 -2.8300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47171 0.2400 -1.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47172 1.4600 -0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47173 2.8800 -1.0900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47174 3.8200 0.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47175 2.9500 1.4300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47176 3.7570 2.6955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47177 3.2012 3.7589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 47178 5.2566 2.6330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47179 5.8999 3.6459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 47180 1.4900 0.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47181 1.2900 2.6800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47182 2.0877 3.5765 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 47183 0.1800 1.7600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47184 -1.1200 1.0100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47185 -0.8200 2.6800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 47186 -1.1000 -0.5100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47187 -2.3700 -1.2600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47188 -2.3065 -0.0617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47189 -3.6900 -0.4700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47190 1 2 1 0 47191 2 3 2 0 47192 2 4 1 0 47193 4 5 2 3 47194 5 6 1 0 47195 6 7 1 0 47196 7 8 1 0 47197 8 9 1 0 47198 9 10 1 0 47199 10 11 1 0 47200 11 12 1 0 47201 12 13 1 0 47202 13 14 2 0 47203 13 15 1 0 47204 15 16 1 0 47205 12 17 1 0 47206 17 9 1 0 47207 17 18 1 0 47208 18 19 1 0 47209 17 20 1 0 47210 20 21 1 0 47211 21 22 1 0 47212 22 18 1 0 47213 21 23 1 0 47214 23 8 1 0 47215 23 24 1 0 47216 24 5 1 0 47217 24 25 1 0 47218 24 26 1 0 47219 26 1 1 0 47220M END 47221> <ID> (1009) 472221276 47223 47224> <NAME> (1009) 47225Aldosterone 47226 47227> <SOL> (1009) 47228-3.85 47229 47230> <SOL_classification> (1009) 47231(A) low 47232 47233> <smiles> (1009) 47234C1C(=O)C=C2CCC3C4CCC(C(=O)CO)C4(C5O)CC(O5)C3C2(C)C1 47235 47236$$$$ 472375,6-Dehydroisoandrosterone_Acetate 47238 RDKit 2D 47239 47240 24 27 0 0 0 0 0 0 0 0999 V2000 47241 -4.1792 -0.4015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47242 -4.1792 -1.8432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47243 -5.4808 -2.5919 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 47244 -5.4842 -4.0927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47245 -6.5244 -4.6910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 47246 -4.4461 -4.6947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47247 -2.9382 -2.5732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47248 -1.6790 -1.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47249 -0.4197 -2.5550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47250 0.8212 -1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47251 0.8030 -0.3650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47252 2.0440 0.3467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47253 4.5625 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47254 4.5625 1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47255 3.3032 2.5367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47256 3.2968 3.7367 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 47257 2.0440 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47258 2.0413 2.9885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47259 0.8030 2.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47260 -0.4562 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47261 -0.4380 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47262 -1.6790 -0.3832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47263 -1.6930 0.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47264 -2.9565 0.3102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47265 1 2 1 0 47266 2 3 1 0 47267 3 4 1 0 47268 4 5 2 0 47269 4 6 1 0 47270 2 7 1 0 47271 7 8 1 0 47272 8 9 2 3 47273 9 10 1 0 47274 10 11 1 0 47275 11 12 1 0 47276 12 13 1 0 47277 13 14 1 0 47278 14 15 1 0 47279 15 16 2 0 47280 15 17 1 0 47281 17 12 1 0 47282 17 18 1 0 47283 17 19 1 0 47284 19 20 1 0 47285 20 21 1 0 47286 21 11 1 0 47287 21 22 1 0 47288 22 8 1 0 47289 22 23 1 0 47290 22 24 1 0 47291 24 1 1 0 47292M END 47293> <ID> (1010) 472941277 47295 47296> <NAME> (1010) 472975,6-Dehydroisoandrosterone_Acetate 47298 47299> <SOL> (1010) 47300-4.46 47301 47302> <SOL_classification> (1010) 47303(A) low 47304 47305> <smiles> (1010) 47306C1C(OC(=O)C)CC2=CCC3C4CCC(=O)C4(C)CCC3C2(C)C1 47307 47308$$$$ 47309Cortisone_Acetate 47310 RDKit 2D 47311 47312 29 32 0 0 0 0 0 0 0 0999 V2000 47313 8.5099 1.3246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47314 8.5033 2.5246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47315 9.5395 3.1300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 47316 7.1993 3.2675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 47317 5.9034 2.5103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47318 4.5993 3.2532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47319 4.5927 4.4532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 47320 3.3032 2.5367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47321 2.2469 3.1060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 47322 4.5625 1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47323 4.5625 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47324 2.0440 0.3467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47325 0.8030 -0.3650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47326 0.8212 -1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47327 -0.4197 -2.5550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47328 -1.6790 -1.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47329 -2.9382 -2.5732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47330 -4.1792 -1.8432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47331 -5.2209 -2.4390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 47332 -4.1792 -0.4015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47333 -2.9565 0.3102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47334 -1.6790 -0.3832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47335 -1.6930 0.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47336 -0.4380 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47337 -0.4562 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47338 -1.4997 2.3811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 47339 0.8030 2.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47340 2.0440 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47341 1.0061 1.1862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47342 1 2 1 0 47343 2 3 2 0 47344 2 4 1 0 47345 4 5 1 0 47346 5 6 1 0 47347 6 7 2 0 47348 6 8 1 0 47349 8 9 1 0 47350 8 10 1 0 47351 10 11 1 0 47352 11 12 1 0 47353 12 13 1 0 47354 13 14 1 0 47355 14 15 1 0 47356 15 16 1 0 47357 16 17 2 3 47358 17 18 1 0 47359 18 19 2 0 47360 18 20 1 0 47361 20 21 1 0 47362 21 22 1 0 47363 22 16 1 0 47364 22 23 1 0 47365 22 24 1 0 47366 24 13 1 0 47367 24 25 1 0 47368 25 26 2 0 47369 25 27 1 0 47370 27 28 1 0 47371 28 8 1 0 47372 28 12 1 0 47373 28 29 1 0 47374M END 47375> <ID> (1011) 473761278 47377 47378> <NAME> (1011) 47379Cortisone_Acetate 47380 47381> <SOL> (1011) 47382-4 47383 47384> <SOL_classification> (1011) 47385(A) low 47386 47387> <smiles> (1011) 47388CC(=O)OCC(=O)C3(O)CCC4C2CCC1=CC(=O)CCC1(C)C2C(=O)CC34C 47389 47390$$$$ 47391Pregnenolone 47392 RDKit 2D 47393 47394 23 26 0 0 0 0 0 0 0 0999 V2000 47395 -4.1792 -0.4015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47396 -4.1792 -1.8432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47397 -5.2209 -2.4390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 47398 -2.9382 -2.5732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47399 -1.6790 -1.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47400 -0.4197 -2.5550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47401 0.8212 -1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47402 0.8030 -0.3650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47403 2.0440 0.3467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47404 4.5625 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47405 4.5625 1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47406 3.3032 2.5367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47407 3.3007 4.0378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47408 4.3386 4.6401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 47409 2.2604 4.6358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47410 2.0440 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47411 2.0413 2.9885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47412 0.8030 2.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47413 -0.4562 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47414 -0.4380 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47415 -1.6790 -0.3832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47416 -1.6930 0.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47417 -2.9565 0.3102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47418 1 2 1 0 47419 2 3 1 0 47420 2 4 1 0 47421 4 5 1 0 47422 5 6 2 3 47423 6 7 1 0 47424 7 8 1 0 47425 8 9 1 0 47426 9 10 1 0 47427 10 11 1 0 47428 11 12 1 0 47429 12 13 1 0 47430 13 14 2 0 47431 13 15 1 0 47432 12 16 1 0 47433 16 9 1 0 47434 16 17 1 0 47435 16 18 1 0 47436 18 19 1 0 47437 19 20 1 0 47438 20 8 1 0 47439 20 21 1 0 47440 21 5 1 0 47441 21 22 1 0 47442 21 23 1 0 47443 23 1 1 0 47444M END 47445> <ID> (1012) 474461279 47447 47448> <NAME> (1012) 47449Pregnenolone 47450 47451> <SOL> (1012) 47452-4.65 47453 47454> <SOL_classification> (1012) 47455(A) low 47456 47457> <smiles> (1012) 47458C1C(O)CC2=CCC3C4CCC(C(=O)C)C4(C)CCC3C2(C)C1 47459 47460$$$$ 47461Chlortetracycline 47462 RDKit 2D 47463 47464 33 36 0 0 0 0 0 0 0 0999 V2000 47465 5.8814 2.1657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 47466 5.8722 0.9657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47467 6.9070 0.3581 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 47468 4.5671 0.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47469 4.5671 -1.2660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47470 5.6070 -1.8648 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 47471 3.2691 -2.0191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47472 3.2722 -3.5199 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 47473 4.3122 -4.1184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47474 2.2340 -4.1217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47475 1.9711 -1.2660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47476 1.9711 0.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47477 1.9743 1.4243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 47478 0.6891 0.9935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47479 0.6923 2.1935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 47480 -0.6089 0.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47481 -0.6089 -1.2660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47482 -1.9070 -2.0191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47483 -2.9600 -2.5946 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 47484 -3.2050 -1.2660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47485 -3.2050 0.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47486 -4.5030 0.9935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47487 -4.5030 2.1935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 47488 -5.8010 0.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47489 -5.8010 -1.2660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47490 -4.5030 -2.0191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47491 -4.5030 -3.2191 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 47492 -0.8540 -2.5948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47493 -1.9070 0.9935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47494 -1.9070 2.1935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 47495 0.6891 -2.0191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47496 3.2691 0.9935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47497 3.2691 2.1935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 47498 1 2 2 0 47499 2 3 1 0 47500 2 4 1 0 47501 4 5 2 3 47502 5 6 1 0 47503 5 7 1 0 47504 7 8 1 0 47505 8 9 1 0 47506 8 10 1 0 47507 7 11 1 0 47508 11 12 1 0 47509 12 13 1 0 47510 12 14 1 0 47511 14 15 1 0 47512 14 16 2 3 47513 16 17 1 0 47514 17 18 1 0 47515 18 19 1 0 47516 18 20 1 0 47517 20 21 2 0 47518 21 22 1 0 47519 22 23 1 0 47520 22 24 2 0 47521 24 25 1 0 47522 20 26 1 0 47523 26 25 2 0 47524 26 27 1 0 47525 18 28 1 0 47526 16 29 1 0 47527 29 21 1 0 47528 29 30 2 0 47529 11 31 1 0 47530 31 17 1 0 47531 4 32 1 0 47532 32 12 1 0 47533 32 33 2 0 47534M END 47535> <ID> (1013) 475361281 47537 47538> <NAME> (1013) 47539Chlortetracycline 47540 47541> <SOL> (1013) 47542-2.88 47543 47544> <SOL_classification> (1013) 47545(B) medium 47546 47547> <smiles> (1013) 47548O=C(N)C(=C(O)C(N(C)C)C(C1(O)C(O)=C(C2C(O)(c(c3c(O)cc4)c4Cl)C)C3=O)C2)C1=O 47549 47550$$$$ 47551Noscapine 47552 RDKit 2D 47553 47554 30 34 0 0 0 0 0 0 0 0999 V2000 47555 -0.5342 -8.2820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47556 -0.9034 -7.1402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 47557 0.1019 -6.0258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47558 -0.3712 -4.6076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47559 0.6318 -3.4658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47560 2.1020 -3.7826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47561 3.3074 -2.9221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47562 4.5235 -3.7821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 47563 4.0684 -5.1832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47564 4.7795 -6.1498 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 47565 2.5751 -5.2008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47566 1.5895 -6.3368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47567 2.0697 -7.7584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 47568 1.2777 -8.6600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47569 3.3044 -1.4214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47570 2.0015 -0.6734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 47571 0.9642 -1.2768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47572 1.9954 0.8330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47573 3.2923 1.5914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47574 4.6073 0.8435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47575 5.8799 1.6018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47576 7.1828 0.8539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47577 8.6023 1.3212 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 47578 9.4819 0.1099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47579 8.6121 -1.1084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 47580 7.1889 -0.6525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47581 5.8920 -1.4110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47582 5.8832 -2.9117 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 47583 5.0145 -3.4071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47584 4.6134 -0.6629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47585 1 2 1 0 47586 2 3 1 0 47587 3 4 2 0 47588 4 5 1 0 47589 5 6 2 0 47590 6 7 1 0 47591 7 8 1 0 47592 8 9 1 0 47593 9 10 2 0 47594 9 11 1 0 47595 11 6 1 0 47596 11 12 2 0 47597 12 3 1 0 47598 12 13 1 0 47599 13 14 1 0 47600 7 15 1 0 47601 15 16 1 0 47602 16 17 1 0 47603 16 18 1 0 47604 18 19 1 0 47605 19 20 1 0 47606 20 21 2 0 47607 21 22 1 0 47608 22 23 1 0 47609 23 24 1 0 47610 24 25 1 0 47611 25 26 1 0 47612 26 22 2 0 47613 26 27 1 0 47614 27 28 1 0 47615 28 29 1 0 47616 27 30 2 0 47617 30 15 1 0 47618 30 20 1 0 47619M END 47620> <ID> (1014) 476211282 47622 47623> <NAME> (1014) 47624Noscapine 47625 47626> <SOL> (1014) 47627-3.14 47628 47629> <SOL_classification> (1014) 47630(A) low 47631 47632> <smiles> (1014) 47633COc2ccc1C(OC(=O)c1c2OC)C4N(C)CCc5cc3OCOc3c(OC)c45 47634 47635$$$$ 47636Doxycycline 47637 RDKit 2D 47638 47639 32 35 0 0 0 0 0 0 0 0999 V2000 47640 -1.9070 2.1935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47641 -1.9070 0.9935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47642 -0.6089 0.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47643 0.6891 0.9935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47644 0.6923 2.1935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 47645 1.9711 0.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47646 3.2691 0.9935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47647 3.2722 2.4940 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 47648 4.3122 3.0925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47649 2.2340 3.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47650 4.5671 0.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47651 4.5671 -1.2660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47652 5.8676 -2.0152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47653 6.9061 -1.4139 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 47654 5.8695 -3.2152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 47655 3.2691 -2.0191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47656 3.2691 -3.2191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 47657 1.9711 -1.2660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47658 1.9743 -2.4660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 47659 0.6891 -2.0191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47660 -0.6089 -1.2660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47661 -1.9070 -2.0191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47662 -1.9070 -3.2191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 47663 -3.2050 -1.2660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47664 -4.5030 -2.0191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47665 -4.5030 -3.2191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 47666 -5.8010 -1.2660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47667 -5.8010 0.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47668 -4.5030 0.9935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47669 -3.2050 0.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47670 0.6923 -3.2191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 47671 5.6097 0.8184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 47672 1 2 1 0 47673 2 3 1 0 47674 3 4 1 0 47675 4 5 1 0 47676 4 6 1 0 47677 6 7 1 0 47678 7 8 1 0 47679 8 9 1 0 47680 8 10 1 0 47681 7 11 1 0 47682 11 12 2 3 47683 12 13 1 0 47684 13 14 1 0 47685 13 15 2 0 47686 12 16 1 0 47687 16 17 2 0 47688 16 18 1 0 47689 18 6 1 0 47690 18 19 1 0 47691 18 20 1 0 47692 20 21 2 3 47693 21 3 1 0 47694 21 22 1 0 47695 22 23 2 0 47696 22 24 1 0 47697 24 25 2 0 47698 25 26 1 0 47699 25 27 1 0 47700 27 28 2 0 47701 28 29 1 0 47702 29 30 2 0 47703 30 2 1 0 47704 30 24 1 0 47705 20 31 1 0 47706 11 32 1 0 47707M END 47708> <ID> (1015) 477091283 47710 47711> <NAME> (1015) 47712Doxycycline 47713 47714> <SOL> (1015) 47715-2.87 47716 47717> <SOL_classification> (1015) 47718(B) medium 47719 47720> <smiles> (1015) 47721CC3C2C(O)C1C(N(C)C)C(=C(C(N)=O)C(=O)C1(O)C(=C2C(=O)c4c(O)cccc34)O)O 47722 47723$$$$ 47724Testosterone_Propionate 47725 RDKit 2D 47726 47727 25 28 0 0 0 0 0 0 0 0999 V2000 47728 5.6392 4.1931 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 47729 4.5988 4.7911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47730 3.3007 4.0378 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 47731 3.3032 2.5367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47732 2.0440 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47733 2.0440 0.3467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47734 0.8030 -0.3650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47735 -0.4380 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47736 -1.6790 -0.3832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47737 -1.6790 -1.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47738 -2.9382 -2.5732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47739 -4.1792 -1.8432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47740 -5.2209 -2.4390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 47741 -4.1792 -0.4015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47742 -0.4197 -2.5550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47743 -2.9565 0.3102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47744 -1.6930 0.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47745 -0.4562 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47746 0.8212 -1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47747 4.5625 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47748 0.8030 2.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47749 2.0413 2.9885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47750 4.5625 1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47751 4.5964 6.2919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47752 5.6343 6.8943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47753 1 2 2 0 47754 2 3 1 0 47755 3 4 1 0 47756 4 5 1 0 47757 5 6 1 0 47758 6 7 1 0 47759 7 8 1 0 47760 8 9 1 0 47761 9 10 1 0 47762 10 11 2 3 47763 11 12 1 0 47764 12 13 2 0 47765 12 14 1 0 47766 10 15 1 0 47767 9 16 1 0 47768 16 14 1 0 47769 9 17 1 0 47770 8 18 1 0 47771 7 19 1 0 47772 19 15 1 0 47773 6 20 1 0 47774 5 21 1 0 47775 21 18 1 0 47776 5 22 1 0 47777 4 23 1 0 47778 23 20 1 0 47779 2 24 1 0 47780 24 25 1 0 47781M END 47782> <ID> (1016) 477831284 47784 47785> <NAME> (1016) 47786Testosterone_Propionate 47787 47788> <SOL> (1016) 47789-5.37 47790 47791> <SOL_classification> (1016) 47792(A) low 47793 47794> <smiles> (1016) 47795O=C(OC(C(C(C(C(C(C(=CC(=O)C1)C2)(C1)C)C3)C2)C4)(C3)C)C4)CC 47796 47797$$$$ 47798Rotenone 47799 RDKit 2D 47800 47801 29 33 0 0 0 0 0 0 0 0999 V2000 47802 -6.9056 -4.9085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47803 -6.8762 -3.7088 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 47804 -5.5600 -2.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47805 -4.1300 -3.8900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47806 -2.6700 -3.1400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47807 -1.2700 -3.9900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 47808 0.2000 -3.2400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47809 0.2000 -1.5700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47810 1.7200 -0.7700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 47811 1.7200 0.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47812 3.2000 1.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47813 4.8000 1.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47814 5.8100 2.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47815 4.8000 3.9200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 47816 3.2000 3.3200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47817 1.7700 4.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47818 0.3500 3.3200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47819 0.3500 1.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47820 -1.1200 0.9200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47821 -2.1483 1.5385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 47822 -1.1200 -0.6700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47823 -2.6700 -1.4700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47824 -4.0100 -0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47825 -5.5600 -1.3400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47826 -6.8436 -0.5676 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 47827 -6.8231 0.6323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47828 7.3055 2.6275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47829 7.9243 1.5993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47830 7.8868 3.6772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47831 1 2 1 0 47832 2 3 1 0 47833 3 4 2 0 47834 4 5 1 0 47835 5 6 1 0 47836 6 7 1 0 47837 7 8 1 0 47838 8 9 1 0 47839 9 10 1 0 47840 10 11 2 0 47841 11 12 1 0 47842 12 13 1 0 47843 13 14 1 0 47844 14 15 1 0 47845 15 11 1 0 47846 15 16 2 0 47847 16 17 1 0 47848 17 18 2 0 47849 18 10 1 0 47850 18 19 1 0 47851 19 20 2 0 47852 19 21 1 0 47853 21 8 1 0 47854 21 22 1 0 47855 22 5 2 0 47856 22 23 1 0 47857 23 24 2 0 47858 24 3 1 0 47859 24 25 1 0 47860 25 26 1 0 47861 13 27 1 0 47862 27 28 1 0 47863 27 29 2 0 47864M END 47865> <ID> (1017) 478661286 47867 47868> <NAME> (1017) 47869Rotenone 47870 47871> <SOL> (1017) 47872-4.42 47873 47874> <SOL_classification> (1017) 47875(A) low 47876 47877> <smiles> (1017) 47878COc5cc4OCC3Oc2c1CC(Oc1ccc2C(=O)C3c4cc5OC)C(C)=C 47879 47880$$$$ 47881Phenothrin 47882 RDKit 2D 47883 47884 26 28 0 0 0 0 0 0 0 0999 V2000 47885 -0.5048 -6.9831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47886 0.5467 -6.4048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47887 0.5713 -5.2051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47888 1.8310 -7.1813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47889 3.1369 -6.4628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47890 3.8912 -5.2578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47891 3.8933 -3.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47892 4.9336 -3.1588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 47893 2.5951 -3.0039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 47894 2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47895 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47896 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47897 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47898 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47899 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47900 -2.5972 -1.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 47901 -2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47902 -3.8915 -3.7585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47903 -3.8863 -5.2585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47904 -2.5847 -6.0040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47905 -1.2883 -5.2495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47906 -1.2935 -3.7495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47907 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47908 4.6369 -6.4681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47909 5.6761 -5.8681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47910 4.6673 -7.6677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47911 1 2 1 0 47912 2 3 1 0 47913 2 4 2 3 47914 4 5 1 0 47915 5 6 1 0 47916 6 7 1 0 47917 7 8 2 0 47918 7 9 1 0 47919 9 10 1 0 47920 10 11 1 0 47921 11 12 2 0 47922 12 13 1 0 47923 13 14 2 0 47924 14 15 1 0 47925 15 16 1 0 47926 16 17 1 0 47927 17 18 2 0 47928 18 19 1 0 47929 19 20 2 0 47930 20 21 1 0 47931 21 22 2 0 47932 22 17 1 0 47933 15 23 2 0 47934 23 11 1 0 47935 6 24 1 0 47936 24 5 1 0 47937 24 25 1 0 47938 24 26 1 0 47939M END 47940> <ID> (1018) 479411287 47942 47943> <NAME> (1018) 47944Phenothrin 47945 47946> <SOL> (1018) 47947-5.24 47948 47949> <SOL_classification> (1018) 47950(A) low 47951 47952> <smiles> (1018) 47953CC(C)=CC3C(C(=O)OCc2cccc(Oc1ccccc1)c2)C3(C)C 47954 47955$$$$ 47956Delmadinone_Acetate 47957 RDKit 2D 47958 47959 28 31 0 0 0 0 0 0 0 0999 V2000 47960 -5.2209 -2.4390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 47961 -4.1792 -1.8432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47962 -2.9382 -2.5732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47963 -1.6790 -1.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47964 -0.4197 -2.5550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47965 -0.4094 -3.7549 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 47966 0.8212 -1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47967 0.8030 -0.3650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47968 2.0440 0.3467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47969 4.5625 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47970 4.5625 1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47971 3.3032 2.5367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47972 4.5995 3.2535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47973 4.5940 4.4535 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 47974 5.6417 2.6587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47975 2.3184 3.6427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 47976 2.7550 5.0786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47977 1.9359 5.9555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 47978 3.9240 5.3499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47979 2.0440 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47980 2.0413 2.9885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47981 0.8030 2.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47982 -0.4562 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47983 -0.4380 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47984 -1.6790 -0.3832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47985 -1.6930 0.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47986 -2.9565 0.3102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47987 -4.1792 -0.4015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47988 1 2 2 0 47989 2 3 1 0 47990 3 4 2 3 47991 4 5 1 0 47992 5 6 1 0 47993 5 7 2 3 47994 7 8 1 0 47995 8 9 1 0 47996 9 10 1 0 47997 10 11 1 0 47998 11 12 1 0 47999 12 13 1 0 48000 13 14 2 0 48001 13 15 1 0 48002 12 16 1 0 48003 16 17 1 0 48004 17 18 2 0 48005 17 19 1 0 48006 12 20 1 0 48007 20 9 1 0 48008 20 21 1 0 48009 20 22 1 0 48010 22 23 1 0 48011 23 24 1 0 48012 24 8 1 0 48013 24 25 1 0 48014 25 4 1 0 48015 25 26 1 0 48016 25 27 1 0 48017 27 28 2 3 48018 28 2 1 0 48019M END 48020> <ID> (1019) 480211288 48022 48023> <NAME> (1019) 48024Delmadinone_Acetate 48025 48026> <SOL> (1019) 48027-4.95 48028 48029> <SOL_classification> (1019) 48030(A) low 48031 48032> <smiles> (1019) 48033O=C1C=C2C(Cl)=CC3C4CCC(C(=O)C)(OC(=O)C)C4(C)CCC3C2(C)C=C1 48034 48035$$$$ 48036Thiopropazate 48037 RDKit 2D 48038 48039 30 33 0 0 0 0 0 0 0 0999 V2000 48040 10.4331 6.2006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48041 10.4465 7.4005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48042 11.4925 7.9885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 48043 9.1550 8.1650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 48044 7.8467 7.4296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48045 6.5551 8.1941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48046 5.2468 7.4587 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 48047 3.9549 8.2209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48048 2.6489 7.4832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48049 2.6346 5.9832 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 48050 1.3293 5.2425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48051 1.3173 3.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48052 0.0120 3.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48053 0.0000 1.5002 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 48054 -1.2989 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48055 -2.5978 1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48056 -3.8968 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48057 -3.8968 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48058 -2.5978 -1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48059 -1.2989 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48060 0.0000 -1.5002 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 48061 1.2806 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48062 2.5978 -1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48063 3.8968 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48064 3.8968 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48065 4.9360 1.3500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 48066 2.5978 1.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48067 1.2806 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48068 3.9266 5.2210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48069 5.2327 5.9587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48070 1 2 1 0 48071 2 3 2 0 48072 2 4 1 0 48073 4 5 1 0 48074 5 6 1 0 48075 6 7 1 0 48076 7 8 1 0 48077 8 9 1 0 48078 9 10 1 0 48079 10 11 1 0 48080 11 12 1 0 48081 12 13 1 0 48082 13 14 1 0 48083 14 15 1 0 48084 15 16 2 0 48085 16 17 1 0 48086 17 18 2 0 48087 18 19 1 0 48088 19 20 2 0 48089 20 15 1 0 48090 20 21 1 0 48091 21 22 1 0 48092 22 23 2 0 48093 23 24 1 0 48094 24 25 2 0 48095 25 26 1 0 48096 25 27 1 0 48097 27 28 2 0 48098 28 14 1 0 48099 28 22 1 0 48100 10 29 1 0 48101 29 30 1 0 48102 30 7 1 0 48103M END 48104> <ID> (1020) 481051289 48106 48107> <NAME> (1020) 48108Thiopropazate 48109 48110> <SOL> (1020) 48111-4.7 48112 48113> <SOL_classification> (1020) 48114(A) low 48115 48116> <smiles> (1020) 48117CC(=O)OCCN4CCN(CCCN2c1ccccc1Sc3ccc(Cl)cc23)CC4 48118 48119$$$$ 48120Prednisolone-21-Trimethylacetate 48121 RDKit 2D 48122 48123 32 35 0 0 0 0 0 0 0 0999 V2000 48124 -5.2209 -2.4390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 48125 -4.1792 -1.8432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48126 -2.9382 -2.5732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48127 -1.6790 -1.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48128 -0.4197 -2.5550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48129 0.8212 -1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48130 0.8030 -0.3650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48131 2.0440 0.3467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48132 4.5625 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48133 4.5625 1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48134 3.3032 2.5367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48135 2.2469 3.1060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 48136 4.5993 3.2532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48137 4.5927 4.4532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 48138 5.9034 2.5103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48139 7.1993 3.2675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 48140 8.5033 2.5246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48141 8.5099 1.3246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 48142 9.7992 3.2818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48143 10.8419 2.6878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48144 10.8350 3.8876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48145 9.7926 4.4817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48146 2.0440 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48147 1.0061 1.1862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48148 0.8030 2.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48149 -0.4562 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48150 -1.4997 2.3811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 48151 -0.4380 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48152 -1.6790 -0.3832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48153 -1.6930 0.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48154 -2.9565 0.3102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48155 -4.1792 -0.4015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48156 1 2 2 0 48157 2 3 1 0 48158 3 4 2 3 48159 4 5 1 0 48160 5 6 1 0 48161 6 7 1 0 48162 7 8 1 0 48163 8 9 1 0 48164 9 10 1 0 48165 10 11 1 0 48166 11 12 1 0 48167 11 13 1 0 48168 13 14 2 0 48169 13 15 1 0 48170 15 16 1 0 48171 16 17 1 0 48172 17 18 2 0 48173 17 19 1 0 48174 19 20 1 0 48175 19 21 1 0 48176 19 22 1 0 48177 11 23 1 0 48178 23 8 1 0 48179 23 24 1 0 48180 23 25 1 0 48181 25 26 1 0 48182 26 27 1 0 48183 26 28 1 0 48184 28 7 1 0 48185 28 29 1 0 48186 29 4 1 0 48187 29 30 1 0 48188 29 31 1 0 48189 31 32 2 3 48190 32 2 1 0 48191M END 48192> <ID> (1021) 481931291 48194 48195> <NAME> (1021) 48196Prednisolone-21-Trimethylacetate 48197 48198> <SOL> (1021) 48199-4.58 48200 48201> <SOL_classification> (1021) 48202(A) low 48203 48204> <smiles> (1021) 48205O=C1C=C2CCC3C4CCC(O)(C(=O)COC(=O)C(C)(C)C)C4(C)CC(O)C3C2(C)C=C1 48206 48207$$$$ 48208Glycocholic_Acid 48209 RDKit 2D 48210 48211 33 36 0 0 0 0 0 0 0 0999 V2000 48212 6.9348 6.4473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 48213 5.8945 7.0453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48214 5.8920 8.5461 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 48215 7.1901 9.2994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48216 7.1877 10.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48217 8.2256 11.4026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 48218 6.1473 11.3982 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 48219 4.5964 6.2919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48220 4.5988 4.7911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48221 3.3007 4.0378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48222 3.3032 2.5367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48223 2.0440 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48224 2.0440 0.3467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48225 0.8030 -0.3650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48226 -0.4380 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48227 -1.6790 -0.3832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48228 -1.6790 -1.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48229 -0.4197 -2.5550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48230 -2.9382 -2.5732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48231 -4.1792 -1.8432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48232 -5.2209 -2.4390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 48233 -4.1792 -0.4015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48234 -2.9565 0.3102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48235 -1.6930 0.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48236 -0.4562 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48237 0.8212 -1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48238 1.8698 -2.3902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 48239 4.5625 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48240 0.8030 2.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48241 0.8068 3.7185 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 48242 2.0413 2.9885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48243 4.5625 1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48244 2.2604 4.6358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48245 1 2 2 0 48246 2 3 1 0 48247 3 4 1 0 48248 4 5 1 0 48249 5 6 2 0 48250 5 7 1 0 48251 2 8 1 0 48252 8 9 1 0 48253 9 10 1 0 48254 10 11 1 0 48255 11 12 1 0 48256 12 13 1 0 48257 13 14 1 0 48258 14 15 1 0 48259 15 16 1 0 48260 16 17 1 0 48261 17 18 1 0 48262 17 19 1 0 48263 19 20 1 0 48264 20 21 1 0 48265 20 22 1 0 48266 16 23 1 0 48267 23 22 1 0 48268 16 24 1 0 48269 15 25 1 0 48270 14 26 1 0 48271 26 18 1 0 48272 26 27 1 0 48273 13 28 1 0 48274 12 29 1 0 48275 29 25 1 0 48276 29 30 1 0 48277 12 31 1 0 48278 11 32 1 0 48279 32 28 1 0 48280 10 33 1 0 48281M END 48282> <ID> (1022) 482831292 48284 48285> <NAME> (1022) 48286Glycocholic_Acid 48287 48288> <SOL> (1022) 48289-5.15 48290 48291> <SOL_classification> (1022) 48292(A) low 48293 48294> <smiles> (1022) 48295O=C(NCC(=O)O)CCC(C(C(C(C(C(C(C(C1)CC(O)C2)(C2)C)C3)C1O)C4)(C3O)C)C4)C 48296 48297$$$$ 48298Rolitetracycline 48299 RDKit 2D 48300 48301 28 31 0 0 0 0 0 0 0 0999 V2000 48302 -3.2050 0.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48303 -1.9070 0.9935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48304 -1.9070 2.1935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 48305 -0.6089 0.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48306 0.6891 0.9935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48307 0.6923 2.1935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 48308 1.9711 0.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48309 1.9743 1.4243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 48310 3.2691 0.9935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48311 3.2691 2.1935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 48312 4.5671 0.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48313 4.5671 -1.2660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48314 5.6070 -1.8648 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 48315 3.2691 -2.0191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48316 3.2722 -3.5199 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 48317 4.3122 -4.1184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48318 2.2340 -4.1217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48319 1.9711 -1.2660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48320 0.6891 -2.0191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48321 -0.6089 -1.2660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48322 -1.9070 -2.0191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48323 -2.9600 -2.5946 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 48324 -0.8540 -2.5948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48325 -3.2050 -1.2660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48326 -4.5030 -2.0191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48327 -5.8010 -1.2660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48328 -5.8010 0.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48329 -4.5030 0.9935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48330 1 2 1 0 48331 2 3 2 0 48332 2 4 1 0 48333 4 5 2 3 48334 5 6 1 0 48335 5 7 1 0 48336 7 8 1 0 48337 7 9 1 0 48338 9 10 2 0 48339 9 11 1 0 48340 11 12 2 3 48341 12 13 1 0 48342 12 14 1 0 48343 14 15 1 0 48344 15 16 1 0 48345 15 17 1 0 48346 14 18 1 0 48347 18 7 1 0 48348 18 19 1 0 48349 19 20 1 0 48350 20 4 1 0 48351 20 21 1 0 48352 21 22 1 0 48353 21 23 1 0 48354 21 24 1 0 48355 24 1 2 0 48356 24 25 1 0 48357 25 26 2 0 48358 26 27 1 0 48359 27 28 2 0 48360 28 1 1 0 48361M END 48362> <ID> (1023) 483631293 48364 48365> <NAME> (1023) 48366Rolitetracycline 48367 48368> <SOL> (1023) 48369-1.42 48370 48371> <SOL_classification> (1023) 48372(B) medium 48373 48374> <smiles> (1023) 48375c12C(=O)C3=C(O)C4(O)C(=O)C=C(O)C(N(C)C)C4CC3C(O)(C)c1cccc2 48376 48377$$$$ 48378Hydrocortisone_Tebutate 48379 RDKit 2D 48380 48381 33 36 0 0 0 0 0 0 0 0999 V2000 48382 -4.1792 -0.4015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48383 -4.1792 -1.8432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48384 -5.2209 -2.4390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 48385 -2.9382 -2.5732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48386 -1.6790 -1.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48387 -0.4197 -2.5550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48388 0.8212 -1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48389 0.8030 -0.3650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48390 2.0440 0.3467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48391 4.5625 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48392 4.5625 1.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48393 3.3032 2.5367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48394 2.2469 3.1060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 48395 4.5993 3.2532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48396 4.5927 4.4532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 48397 5.9034 2.5103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48398 7.1993 3.2675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 48399 8.5033 2.5246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48400 8.5099 1.3246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 48401 9.7992 3.2818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48402 11.1033 2.5389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48403 12.1394 3.1443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48404 12.1457 1.9445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48405 11.1099 1.3389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48406 2.0440 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48407 1.0061 1.1862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48408 0.8030 2.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48409 -0.4562 1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48410 -1.4997 2.3811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 48411 -0.4380 0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48412 -1.6790 -0.3832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48413 -1.6930 0.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48414 -2.9565 0.3102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48415 1 2 1 0 48416 2 3 2 0 48417 2 4 1 0 48418 4 5 2 3 48419 5 6 1 0 48420 6 7 1 0 48421 7 8 1 0 48422 8 9 1 0 48423 9 10 1 0 48424 10 11 1 0 48425 11 12 1 0 48426 12 13 1 0 48427 12 14 1 0 48428 14 15 2 0 48429 14 16 1 0 48430 16 17 1 0 48431 17 18 1 0 48432 18 19 2 0 48433 18 20 1 0 48434 20 21 1 0 48435 21 22 1 0 48436 21 23 1 0 48437 21 24 1 0 48438 12 25 1 0 48439 25 9 1 0 48440 25 26 1 0 48441 25 27 1 0 48442 27 28 1 0 48443 28 29 1 0 48444 28 30 1 0 48445 30 8 1 0 48446 30 31 1 0 48447 31 5 1 0 48448 31 32 1 0 48449 31 33 1 0 48450 33 1 1 0 48451M END 48452> <ID> (1024) 484531294 48454 48455> <NAME> (1024) 48456Hydrocortisone_Tebutate 48457 48458> <SOL> (1024) 48459-5.51 48460 48461> <SOL_classification> (1024) 48462(A) low 48463 48464> <smiles> (1024) 48465C1C(=O)C=C2CCC3C4CCC(O)(C(=O)COC(=O)CC(C)(C)C)C4(C)CC(O)C3C2(C)C1 48466 48467$$$$ 48468Natamycin 48469 RDKit 2D 48470 48471 47 50 0 0 0 0 0 0 0 0999 V2000 48472 5.1239 2.2882 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 48473 6.1035 3.4242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48474 5.7082 4.5573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48475 7.5770 3.1440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48476 8.3607 4.0528 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 48477 8.0711 1.7277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48478 9.2500 1.5034 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 48479 7.0916 0.5916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48480 7.4869 -0.5414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 48481 5.6180 0.8718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48482 4.6354 -0.2626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 48483 3.1600 0.0200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48484 1.6900 -1.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48485 1.6900 -2.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48486 0.3900 -3.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48487 0.3900 -4.9600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48488 -0.9300 -5.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48489 -2.1900 -4.9100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48490 -3.5100 -5.6100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48491 -4.7900 -4.7900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48492 -6.1600 -5.4700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48493 -7.6200 -4.5100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48494 -8.7504 -4.9126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48495 -7.5900 -3.0500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 48496 -8.9700 -2.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48497 -9.9662 -2.7290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 48498 -8.9400 -0.6300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48499 -7.5700 0.3300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48500 -7.5500 1.7100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48501 -7.5500 3.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 48502 -6.2600 2.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48503 -4.7400 1.5700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48504 -3.4400 2.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48505 -3.4242 3.4899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 48506 -2.1600 1.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48507 -0.8300 2.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48508 -0.8300 1.0900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 48509 0.5100 1.5100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 48510 1.8300 2.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48511 1.8300 3.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48512 3.1318 4.6027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48513 3.1318 5.8027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 48514 4.1713 4.0031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 48515 0.5100 4.6300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48516 0.5100 5.8300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 48517 -0.8300 3.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48518 3.1600 1.5200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48519 1 2 1 0 48520 2 3 1 0 48521 2 4 1 0 48522 4 5 1 0 48523 4 6 1 0 48524 6 7 1 0 48525 6 8 1 0 48526 8 9 1 0 48527 8 10 1 0 48528 10 1 1 0 48529 10 11 1 0 48530 11 12 1 0 48531 12 13 1 0 48532 13 14 2 3 48533 14 15 1 0 48534 15 16 2 3 48535 16 17 1 0 48536 17 18 2 3 48537 18 19 1 0 48538 19 20 2 3 48539 20 21 1 0 48540 21 22 1 0 48541 22 23 1 0 48542 22 24 1 0 48543 24 25 1 0 48544 25 26 2 0 48545 25 27 1 0 48546 27 28 2 3 48547 28 29 1 0 48548 29 30 1 0 48549 29 31 1 0 48550 31 30 1 0 48551 31 32 1 0 48552 32 33 1 0 48553 33 34 1 0 48554 33 35 1 0 48555 35 36 1 0 48556 36 37 1 0 48557 36 38 1 0 48558 38 39 1 0 48559 39 40 1 0 48560 40 41 1 0 48561 41 42 2 0 48562 41 43 1 0 48563 40 44 1 0 48564 44 45 1 0 48565 44 46 1 0 48566 46 36 1 0 48567 39 47 1 0 48568 47 12 1 0 48569M END 48570> <ID> (1025) 485711296 48572 48573> <NAME> (1025) 48574Natamycin 48575 48576> <SOL> (1025) 48577-3.21 48578 48579> <SOL_classification> (1025) 48580(A) low 48581 48582> <smiles> (1025) 48583O1C(C)C(O)C(N)C(O)C1OC2C=CC=CC=CC=CCC(C)OC(=O)C=CC(O3)C3CC(O)CC4(O)OC(C(C(=O)O)C(O)C4)C2 48584 48585$$$$ 48586