1C/12=C(/CC(C)(C)CC1=O)c3c([nH]nc3C)NC2c4ccc(cc4)N(C)C,mol_96,None,3.00,Scaffold_08,simscreen,0 2C/12=C(/CC(C)(C)CC1=O)c3c([nH]nc3C)NC2c4ccc(cc4)OC,mol_97,None,22.00,Scaffold_08,simscreen,0 3C/12=C(/CC(C)(C)CC1=O)c3c([n](nc3C)c4ccccc4)NC2c5ccc(cc5)N(C)C,mol_98,None,-3.00,Scaffold_08,simscreen,0 4C/12=C(/CCCC1=O)c3c([nH]nc3C)NC2c4ccc(cc4)N(C)C,mol_100,None,5.00,Scaffold_08,simscreen,0 5C/12=C(CSC1)\C(=O)[n]3c(N2)cc(n3)c4ccc[o]4,mol_106,None,30.00,Scaffold_10,simscreen,0 6C/12=C(\C(=O)c3ccccc3N2)CC(C)(C)c4ccccc14,mol_117,None,16.00,Scaffold_00,simscreen,0 7C/12=C(\CSC2)Nc3c(C1=O)c(C)n[n]3C,mol_132,None,11.00,Scaffold_08,simscreen,0 8C/12=C(\CSC2)Nc3cc(n[n]3C1=O)c4ccccc4,mol_133,None,25.00,Scaffold_10,simscreen,0 9C/12=C(\NC(N2)=O)NC(=O)NC1=O,mol_134,None,19.39,Scaffold_12,simscreen,0 10C/12=C\C(=O)c3cc(OC(F)(F)F)ccc3N2C(=O)/C(CC(=O)OC)=C\1C(=O)OCC,mol_151,None,-40.07,Scaffold_00,simscreen,0 11C/C(N1)=C(CCCC)/C(=O)[n]2nc(cc12)c3ccc[o]3,mol_221,None,10.00,Scaffold_10,simscreen,0 12C12/C=C\C(C1)C(C(=O)O)C2C(=O)Nc3c(c(C(F)(F)F)n[n]3C)c4ccccc4,mol_235,None,28.00,Scaffold_08,simscreen,0 13C12C(=O)N(C(=O)C1C3/C=C\C2C3)c4c(c(C(F)(F)F)n[n]4C)c5ccccc5,mol_280,None,21.00,Scaffold_08,simscreen,0 14C1C/C=C\c2c([S](C)(=O)=O)[s]c(c12)NC(=O)Nc3cccc(c3)C(F)(F)F,mol_749,None,-21.55,Scaffold_04,simscreen,0 15C1CC1c(cc23)n[n]3C(=O)/C=C(/C)N2,mol_922,None,8.00,Scaffold_10,simscreen,0 16C1CC1c(cc23)n[n]3C(=O)/C=C(N2)/COC,mol_923,None,12.00,Scaffold_10,simscreen,0 17C1CNC(C)CN1c(c(F)cc23)c(F)c3N(CC)/C=C(/C(=O)O)C2=O,mol_2674,None,17.21,Scaffold_00,simscreen,0 18C1CNCCN1c(c(F)cc23)cc3N(CC)/C=C(/C(=O)O)C2=O,mol_2696,None,4.81,Scaffold_00,simscreen,0 19C=CCC(=C(/C)N1)\C(=O)[n]2nc(cc12)c3ccc[o]3,mol_3283,None,14.00,Scaffold_10,simscreen,0 20CC(/C1=O)=C(O)/Nc2[n](ncc12)c3ccccc3,mol_3419,None,10.00,Scaffold_08,simscreen,0 21CC(=O)NC(/NC1=O)=N/c(c12)[n](C(C)=O)cn2,mol_3502,None,30.03,Scaffold_00,simscreen,50 22CC(C)(C)c(cc1)ccc1c(cc23)n[n]3C(=O)/C(=C\N2)C(=O)OCC,mol_4473,None,20.00,Scaffold_10,simscreen,0 23CC(C)(C)c(cc1)ccc1c(cc23)n[n]3C(=O)/C=C(N2)/c4ccccc4,mol_4474,None,4.00,Scaffold_10,simscreen,0 24CC(C)(C)c(cc12)n[n]2C(=O)/C(=C\N1)C(=O)OCC,mol_4486,None,23.00,Scaffold_10,simscreen,0 25CC(C)(C)c(cc12)n[n]2C(=O)/C=C(/C)N1,mol_4488,None,9.00,Scaffold_10,simscreen,0 26CC(C)(C)c(cc12)n[n]2C(=O)/C=C(N1)/C(F)(F)F,mol_4489,None,60.96,Scaffold_10,simscreen,100 27CC(C)(C)c(cc12)n[n]2C(=O)/C=C(N1)/COC,mol_4495,None,21.00,Scaffold_10,simscreen,0 28CC(C)(C)c(cc12)n[n]2C(=O)/C=C(N1)/c3cc(C(F)(F)F)cc(c3)C(F)(F)F,mol_4503,None,62.56,Scaffold_10,simscreen,100 29CC(C)(C)c(cc12)n[n]2C(=O)/C=C(N1)/c3ccccc3,mol_4517,None,13.00,Scaffold_10,simscreen,0 30CC(CO1)N2/C=C\C(=O)c3c(C(=O)O)c(F)c(c1c23)N4CCN(C)CC4,mol_5547,None,-6.60,Scaffold_00,simscreen,0 31CCCCC(=C(/N1)O)/C(=O)c(c12)cn[n]2c3ccccc3,mol_5895,None,10.00,Scaffold_08,simscreen,0 32CCN1/C=C(C(=O)O)\C(=O)c(c1cc23)cc2OCO3,mol_6552,None,-9.41,Scaffold_00,simscreen,0 33CCOC(=O)C(/C(=O)[n]1nc(C)cc12)=C/N2Cc3ccc(Cl)cc3Cl,mol_6614,None,20.00,Scaffold_10,simscreen,0 34CCOC(=O)C(/C1=O)=C/N(c2cc(c3cc12)OCO3)Cc4cc5c(cc4Br)OCO5,mol_6616,None,16.78,Scaffold_00,simscreen,0 35CCOC(=O)CN1C(=O)/C=C(/C)c(c12)c(C)n[n]2C,mol_6706,None,25.00,Scaffold_08,simscreen,0 36CCOc(c1O)cc(/C=C(/C#N)C(N)=O)cc1CSc(c2)cccc2,mol_7022,None,27.57,Scaffold_00,simscreen,0 37CN(C)CC(C1)CC[n]2c1c(c3ccccc23)C/4=C(/C(=O)NC4=O)c5c6ccccc6[n](C)c5,mol_7357,0.4000,74.60,Scaffold_00,simscreen,100 38CN(C)CCC[n](c1ccccc12)cc2C(/C(=O)NC3=O)=C/3c4c[nH]c5ccccc45,mol_7429,0.9800,58.81,Scaffold_00,simscreen,100 39CN(C)CCOc(cc1)ccc1C(/c(c2)cccc2)=C(/CC)c3ccccc3,mol_7461,None,38.97,Scaffold_00,simscreen,50 40CN(C)CCOc(cc1)ccc1C(/c2ccc(O)cc2)=C(/CC)c3ccccc3,mol_7462,None,29.70,Scaffold_00,simscreen,0 41CN(C)c(cc1)ccc1\C=C(/C#N)c(n2)c(C#N)c([n]3cccc3)[n]2c(c4)cccc4,mol_7562,None,15.00,Scaffold_08,simscreen,0 42CN(C)c(cc1Cl)ccc1\C=C(/C#N)c(n2)c(C#N)c([n]3cccc3)[n]2c(c4)cccc4,mol_7567,None,10.00,Scaffold_08,simscreen,0 43CN(C/C=C/c1ccc(Cl)cc1)Cc(ccc2)c(c2)N(CCO)[S](=O)(=O)c3ccc(cc3)OC,mol_7642,2.9000,90.55,Scaffold_00,simscreen,100 44CN(C1=O)C(=O)N(C)c(c12)nc[n]2C/C=C(/C)Cl,mol_7667,None,-2.04,Scaffold_12,simscreen,0 45COC(=O)/C=C/c(cc1O)c(O)cc1,mol_7933,None,33.68,Scaffold_00,simscreen,50 46COc(c(O)c(c1)OC)cc1/C(=C(O)/C2=O)Oc3cc(O)cc(c23)O,mol_8353,None,13.00,Scaffold_00,simscreen,0 47COc(c(OC)c(c1)OC)cc1/C=C(\C#N)c(n2)c(C#N)c([n]3cccc3)[n]2c(c4)cccc4,mol_8368,None,25.00,Scaffold_08,simscreen,0 48COc(c12)ccc(OC)c2NC(/C(=O)O)=C\C1=O,mol_8720,None,17.00,Scaffold_00,simscreen,0 49COc(c1O)cc(\C=C(/C#N)C(N)=O)cc1CSc(n2)[s]c3ccccc23,mol_8733,None,33.37,Scaffold_00,simscreen,50 50COc(cc(c12)O)cc2OC(=C\C1=O)/c3ccc(O)cc3,mol_8787,None,17.00,Scaffold_00,simscreen,0 51COc(cc1)c(OC)cc1/C=C(/C#N)c2cccnc2,mol_8803,None,17.56,Scaffold_00,simscreen,0 52COc(cc1)ccc1C(=C2/C#N)\C=C(NC2=C(C#N)C#N)\c3ccc(OC)cc3O,mol_8874,None,-29.00,Scaffold_00,simscreen,0 53COc1c(OC)c(OC)cc(c1)/C=C(/C#N)c2ccc[n]2C,mol_9350,None,15.00,Scaffold_00,simscreen,0 54C[n](n1)ccc1NC(=O)C(/C#N)=C/c(cc2)ccc2Cl,mol_9948,None,23.00,Scaffold_00,simscreen,0 55C[n](n1)ccc1NC(=O)C(/C#N)=C/c2[s]cc(c2)Br,mol_9949,None,20.00,Scaffold_00,simscreen,0 56C\1=C(/c2ccccc2O)NC(=O)C(\C#N)=C/1c(ccc34)cc3OCO4,mol_10087,None,15.00,Scaffold_00,simscreen,0 57C\1=C(N)\C(=O)N\N=C/1c([nH]2)nc3ncccc23,mol_10094,None,-15.25,Scaffold_00,simscreen,0 58C\1=C(N)\C(=O)N\N=C/1c(n2)[n](C)c3ccncc23,mol_10095,None,9.81,Scaffold_00,simscreen,0 59C\1=C\C(C)(C)Oc2c(C(=O)/C=C/c3ccccc3)c(O)c(c(c12)O)Cc4c(O)c(C(C)=O)c(O)c(C)c4O,mol_10107,4.5500,96.52,Scaffold_00,simscreen,100 60C\C(=C(/C(=O)OCC)C1c2ccc(Cl)cc2)Nc3[n](ncc13)c4ccc(Cl)cc4,mol_10151,None,17.00,Scaffold_08,simscreen,0 61C\C(Nc1[nH]ncc12)=C(/C(=O)OC)C2c3ccccc3,mol_10247,None,12.00,Scaffold_08,simscreen,0 62C\C(Nc1[nH]ncc12)=C(/C(=O)OCC)C2c3ccc(Cl)cc3,mol_10248,None,13.00,Scaffold_08,simscreen,0 63Cc(c1)cccc1C(N2)N/N=C2/c3cnccn3,mol_10666,None,1.77,Scaffold_00,simscreen,0 64Cc(cc1)ccc1/C=C/c(cc23)ccc2[nH]c(n3)NC(=O)OCC,mol_10968,7.3500,64.94,Scaffold_01,simscreen,100 65Cc(cc12)n[n]2C(=O)/C=C(N1)/C(F)(F)F,mol_11201,None,33.22,Scaffold_10,simscreen,50 66Cc(cc12)n[n]2C(=O)/C=C(N1)/c3cc(C(F)(F)F)cc(c3)C(F)(F)F,mol_11207,None,12.40,Scaffold_10,simscreen,0 67Cc(cc12)n[n]2C(=O)/C=C(N1)/c3ccccc3,mol_11215,None,8.00,Scaffold_10,simscreen,0 68Cc(cc12)n[n]2C(=O)\C(C(=O)OCC)=C/N1Cc3cccc(c3)Cl,mol_11219,None,16.00,Scaffold_10,simscreen,0 69Cc(n1)c([n]2ccccc12)C(=O)N/N=C\c3ccc(Cl)cc3,mol_11425,None,34.76,Scaffold_01,simscreen,50 70Cc(n[n]1c2ccccc2)cc1NC(=O)/C(=C/3O)C(=O)N(CCC4)c5c4cccc35,mol_11554,None,19.00,Scaffold_08,simscreen,0 71c12c(cc(Cl)c(c1)Cl)[n]3c(n2)S\C(C(=O)OC)=C/C3=O,mol_12443,None,7.00,Scaffold_00,simscreen,0 72c12ccc(C(F)(F)F)cc1C(=O)C(=C\N2)/C(=O)O,mol_12551,None,7.65,Scaffold_00,simscreen,0 73c12ccccc1c(c[nH]2)\C3=C(C(=O)NC3=O)/c4c[nH]c5ccccc45,mol_12795,None,3.50,Scaffold_00,simscreen,0 74c12nc3ccccc3[n]1C(=O)\C=C(/S2)C(=O)O,mol_12915,None,23.00,Scaffold_00,simscreen,0 75c1c(O)cc(O)cc1/C=C/c2cc(O)c(O)cc2,mol_13203,2.5800,80.28,Scaffold_00,simscreen,100 76c1c(cc(Cl)cc1Cl)\C=C(C#N)/c2cccnc2,mol_13343,None,11.16,Scaffold_00,simscreen,0 77c1c(cc(O)c(O)c1O)\C=C(/C#N)C(N)=C(C#N)C#N,mol_13346,1.4800,99.18,Scaffold_00,simscreen,100 78c1c[nH]c2ccc(cc12)/C=C(/C#N)C(N)=C(C#N)C#N,mol_13378,None,-5.10,Scaffold_00,simscreen,0 79c1cc(C(F)(F)F)ccc1/C=N/NC(=O)c(n2)c[n]3cc(C(F)(F)F)cc(c23)Cl,mol_13639,None,16.99,Scaffold_00,simscreen,0 80c1cc(O)c(O)cc1/C=C(\C#N)C(=O)NCCCNC(=O)C(\C#N)=C\c2ccc(O)c(c2)O,mol_14410,0.3310,94.08,Scaffold_00,simscreen,100 81c1cc(O)c(O)cc1\C=C(/C#N)C(N)=O,mol_14416,None,57.60,Scaffold_00,simscreen,100 82c1cc(O)c(O)cc1\C=C(/C#N)C(N)=S,mol_14417,2.6400,88.27,Scaffold_00,simscreen,100 83c1cc(O)ccc1/C(=C/O2)C(=O)c3c(O)cc(O)cc23,mol_14455,None,30.06,Scaffold_00,simscreen,50 84c1cc(O)ccc1/C(=C/O2)C(=O)c3ccc(O)cc23,mol_14456,None,23.25,Scaffold_00,simscreen,0 85c1cc(O)ccc1/C=C(/C#N)C(N)=C(C#N)C#N,mol_14457,None,6.74,Scaffold_00,simscreen,0 86c1cc(OC)ccc1C(=O)/C=C/Nc(c23)ccc[n]3c(cn2)c4ccc(Cl)c(c4)Cl,mol_14582,None,1.91,Scaffold_01,simscreen,0 87c1cccc(c1)CCCCNC(=O)C(/C#N)=C/c2ccc(O)c(c2)O,mol_16354,None,4.57,Scaffold_00,simscreen,0 88c1cccc(c1)CCCNC(=O)C(/C#N)=C/c2ccc(O)c(c2)O,mol_16355,None,9.36,Scaffold_00,simscreen,0 89c1cccc(c1)CNC(=O)C(/C#N)=C\c2ccc(O)c(c2)O,mol_16381,None,81.22,Scaffold_00,simscreen,100 90c1cccc(c1)NC(=O)C(/C#N)=C/c2ccc(O)c(c2)O,mol_16549,None,31.32,Scaffold_00,simscreen,50 91c1ccccc1N(c2ccccc23)C(=C\C3=O)/c4ccccc4,mol_17179,None,21.00,Scaffold_00,simscreen,0 92c1ccccc1N/C(NC2=O)=C(/C(N2)=O)C(=O)Nc3ccccc3,mol_17180,None,22.94,Scaffold_12,simscreen,0 93c1ccccc1[n](n2)c([n]3cccc3)c(C#N)c2/C(C#N)=C/c(ccc45)cc4OCO5,mol_17269,None,15.00,Scaffold_08,simscreen,0 94c1ccccc1[n](nc2)c(c23)N/C(O)=C(C3=O)/c4ccccc4,mol_17271,None,None,Scaffold_08,simscreen,50 95c1ccccc1c(c2cc([N+]([O-])=O)ccc23)c4[n]3\C=N/NC4=O,mol_17336,None,17.00,Scaffold_00,simscreen,0 96c1ccccc1c(cc23)n[n]3C(=O)/C=C(N2)/c4ccccc4,mol_17364,None,46.00,Scaffold_10,simscreen,50 97c1ccccc1c(cc23)n[n]3C(=O)\C=C(/N2)C(F)(F)F,mol_17369,None,40.00,Scaffold_10,simscreen,50 98c1ccncc1C(N2)N/N=C2/c3cnccn3,mol_17477,None,7.29,Scaffold_00,simscreen,0 99