1SMILES,TPSA 2# NCI molecules with TPSA values 3CC1=CC(=O)C=CC1=O,34.14 4S(SC1=NC2=CC=CC=C2S1)C3=NC4=C(S3)C=CC=C4,25.78 5OC1=C(Cl)C=C(C=C1[N+]([O-])=O)[N+]([O-])=O,106.51 6[O-][N+](=O)C1=CNC(=N)S1,82.78 7NC1=CC2=C(C=C1)C(=O)C3=C(C=CC=C3)C2=O,60.16 8OC(=O)C1=C(C=CC=C1)C2=C3C=CC(=O)C(=C3OC4=C2C=CC(=C4Br)O)Br,87.74 9CN(C)C1=C(Cl)C(=O)C2=C(C=CC=C2)C1=O,37.38 10CC1=C(C2=C(C=C1)C(=O)C3=CC=CC=C3C2=O)[N+]([O-])=O,77.28 11CC(=NO)C(C)=NO,65.18 12C1=CC=C(C=C1)P(C2=CC=CC=C2)C3=CC=CC=C3,0.00 13CC(C)(C)C1=C(O)C=C(C(=C1)O)C(C)(C)C,40.46 14CC1=NN(C(=O)C1)C2=CC=CC=C2,32.67 15NC1=CC=NC2=C1C=CC(=C2)Cl,38.91 16CCCCCC[CH]1CCCCN1,12.03 17O=CC1=C2C=CC=CC2=CC3=C1C=CC=C3,17.07 18BrN1C(=O)CCC1=O,37.38 19CCCCCCCCCCCCCCCC1=C(N)C=CC(=C1)O,46.25 20C(COC1=C(C=CC=C1)C2=CC=CC=C2)OC3=CC=CC=C3C4=CC=CC=C4,18.46 21CCCCSCC,0.00 22CC(=O)NC1=NC2=C(C=C1)C(=CC=N2)O,75.11 23CC1=C2C=CC(=NC2=NC(=C1)O)N,72.03 24CCOC(=O)C1=CN=C2N=C(N)C=CC2=C1O,98.33 25CC1=CC(=NC=C1)N=CC2=CC=CC=C2,25.25 26C[N+](C)(C)CC1=CC=CC=C1,0.00 27C[N+](C)(C)C(=O)C1=CC=CC=C1,17.07 28ICCC(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3,0.00 29CC1=CC(=C(C[N+](C)(C)C)C(=C1)C)C,0.00 30C[C](O)(CC(O)=O)C1=CC=C(C=C1)[N+]([O-])=O,100.67 31CC1=CC=C(C=C1)C(=O)C2=CC=C(Cl)C=C2,17.07 32ON=CC1=CC=C(O)C=C1,52.82 33CC1=CC(=C(N)C(=C1)C)C,26.02 34CC1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)[N+]([O-])=O,60.21 35CC(O)(C1=CC=CC=C1)C2=CC=CC=C2,20.23 36ON=CC1=CC(=CC=C1)[N+]([O-])=O,75.73 37OC1=C2C=CC(=CC2=NC=C1[N+]([O-])=O)Cl,76.26 38CC1=CC=CC2=NC=C(C)C(=C12)Cl,12.89 39CCC(CC)([CH](OC(N)=O)C1=CC=CC=C1)C2=CC=CC=C2,52.32 40ON=C(CC1=CC=CC=C1)[CH](C#N)C2=CC=CC=C2,56.38 41O[CH](CC1=CC=CC=C1)C2=CC=CC=C2,20.23 42COC1=CC=C(CC2=CC=C(OC)C=C2)C=C1,18.46 43CN(C)[CH](C1=CC=CC=C1)C2=C(C)C=CC=C2,3.24 44COC1=CC(=C(N)C(=C1)[N+]([O-])=O)[N+]([O-])=O,121.53 45NN=C(C1=CC=CC=C1)C2=CC=CC=C2,38.38 46COC1=CC=C(C=C1)C=NO,41.82 47C1=CC=C(C=C1)C(N=C(C2=CC=CC=C2)C3=CC=CC=C3)C4=CC=CC=C4,12.36 48C1=CC=C(C=C1)N=C(C2=CC=CC=C2)C3=CC=CC=C3,12.36 49CC1=C(C2=CC=CC=C2)C(=C3C=CC=CC3=N1)O,33.12 50CCC1=[O+][Cu]2([O+]=C(CC)C1)[O+]=C(CC)CC(=[O+]2)CC,45.20 51OC(=O)[CH](CC1=CC=CC=C1)C2=CC=CC=C2,37.30 52CCC1=C(N)C=C(C)N=C1,38.91 53CC1=C(C2=CC=CC=C2)C(=C3C=CC=CC3=N1)OC4=CC=CC=C4,22.12 54N#C[CH](C(C1=CC=CC=C1)C2=CC=CC=C2)C3=CC=CC=C3,23.79 55C[CH](C#N)N(C)C,27.03 56CC(=O)[CH]1CC2=C(C=CC=C2)C1=O,34.14 57O=S(CC1=CC=CC=C1)CC2=CC=CC=C2,17.07 58C[CH](C1=CC=CC=C1)[C](C)(C#N)C2=CC=CC=C2,23.79 59CC1=C2CCCCC2=NC(=N1)O,46.01 60N(C(C1=CC=CC=C1)C2=CC=CC=C2)C(C3=CC=CC=C3)C4=CC=CC=C4,12.03 61OC1=C2C=CC=CC2=C(N=N1)C3=CC=CC=C3,46.01 62CC(C)(C(N)=O)C1=CC=CC=C1,43.09 63OC(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3,37.30 64CCC[N+](CCC)(CCC)CC1=CC=CC=C1,0.00 65CC1=CC(=C(CC(=O)C2=CC=CC=C2)C(=C1)C)C,17.07 66COC(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3,9.23 67CCC(CC)(CC)[CH](OC(=O)C1=C(C=CC=C1)C(O)=O)C2=CC=CC=C2,63.60 68CC(=O)C(CC1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3,17.07 69O=S(=O)(CC1=CC=CC=C1)CC2=CC=CC=C2,34.14 70CC(C)(C)OC(=O)C(C1=CC=CC=C1)C2=CC=CC=C2,26.30 71N#CC(CC1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3,23.79 72CC(=CC1=CC=CC=C1)C2=CC=CC=C2,0.00 73N#C[CH](CC1=CC=CC=C1)C2=CC=CC=C2,23.79 74C[C](O)([CH](C(O)=O)C1=CC=CC=C1)C2=CC=CC=C2,57.53 75C[CH]([CH](C(O)=O)C1=CC=CC=C1)C2=CC=CC=C2,37.30 76ON=CC1=CC=C(Cl)C=C1,32.59 77COC(C1=CC=CC=C1)C2=CC=CC=C2,9.23 78O=C(NC(C1=CC=CC=C1)C2=CC=CC=C2)C3=CC=CC=C3,29.10 79C[N+](C)(CC1=CC=CC=C1)CC2=CC=CC=C2,0.00 80C1C(=[O+][Cu]2([O+]=C(CC(=[O+]2)C3=CC=CC=C3)C=CC4=CC=CC=C4)[O+]=C1C5=CC=CC=C5)C=CC6=CC=CC=C6,45.20 81ON=CC1=CC2=C(OCO2)C=C1,51.05 82CCOC(=O)C(NC(=O)C1=CC=CC=C1)C(=O)OCC,81.70 83NC1=CC=C(Cl)N=C1,38.91 84C1CCN(CC1)C(C2=CC=CC=C2)C3=CC=CC=C3,3.24 85CCOC(=O)C1=C(O)C2=CC=C(Cl)C(=C2N=C1)C,59.42 86CCN(CC)C(=O)C=CC1=CC=CC=C1,20.31 87C[N+](C)(C)CC1=CC=C(C=C1)[N+]([O-])=O,43.14 88C[N+](C)(C)CC1=CC=CC(=C1)[N+]([O-])=O,43.14 89O=C(C[CH](N1CCCCC1)C2=CC=CC=C2)C3=CC=CC=C3,20.31 90COC(N(C)C)(C1=CC=CC=C1)C2=CC=CC=C2,12.47 91CN(C)CCC(=O)C1=CC=CC=C1,20.31 92CCCCN(CCCC)C(C)=O,20.31 93CC1=C(CO)C=CC=C1,20.23 94CCN(CC)CCC(=O)OC,29.54 95Cl[CH](CC1=CC=CC=C1)C2=CC=CC=C2,0.00 96CC(C)CC(=O)CC(C)=O,34.14 97CCN(CC)CCC#N,27.03 98COC1=CC=C(CC#N)C=C1,33.02 99CN(CC1=CC=CC=C1)C2=CC=CC=C2,3.24 100COC1=CC=C(C=C1)C(C)(C)C#N,33.02 101CCC(CC)([CH](O)C1=CC=CC=C1)C2=CC=CC=C2,20.23 102CC(OC(=O)C1=CC=CC=C1)=CC2=CC=CC=C2,26.30 103CCN(CC)C(C)=O,20.31 104CCCCO[CH](N1CCCCC1)C2=CC=CC=C2,12.47 105CCCCCCCCN(CC)CC,3.24 106CCO[CH](C)C1=CC=CC=C1,9.23 107CCN(CC)C(=O)CC,20.31 108CCCCOC(OCCCC)C1=CC=CC=C1,18.46 109C[Si](C)(C)CC1=CC=CC=C1,0.00 110CCN(CC)CCCCCCNC1=C2C=CC(=CC2=NC=C1)Cl,28.16 111CC(=O)C1=CC(=C(O)C(=C1)C)C,37.30 112CCOC(=O)C1=CC=C(C=C1)S(=O)(=O)N(CC)CC,63.68 113CC(=O)C1=CC=NC=C1,29.96 114CC1=C(C)C(=C(C[N+](C)(C)C)C(=C1)C)C,0.00 115OCC(F)(F)C(F)F,20.23 116OCC(F)(F)C(F)(F)C(F)(F)C(F)F,20.23 117OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F,20.23 118FC(F)C(F)(F)C(F)(F)C(F)(F)COC(=O)CCCC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F,52.60 119CC(CC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F)CC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F,52.60 120CC(C)(C)O[Si](OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)OC(C)(C)C,36.92 121FC(F)C(F)(F)C(F)(F)C(F)(F)COC(=O)C1=C(C=CC=C1)C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F,52.60 122CN1C2=C(SC3=C1C=CC=C3)C=CC=C2,3.24 123CCN1C2=C(SC3=C1C=CC=C3)C=CC=C2,3.24 124CCN1C2=C(C=CC=C2)[S](=O)C3=C1C=CC(=C3)[N+]([O-])=O,63.45 125CN1C2=C(C=CC=C2)S(=O)C3=C1C=CC=C3,20.31 126ClCC(=O)C1=CC2=C(SC3=CC=CC=C3N2)C=C1,29.10 127CC[N+]([O-])(CC)CCCN1C2=C(C=CC=C2)S(=O)C3=C1C=CC=C3,43.37 128COC(=O)C1=C2NC3=CC=CC=C3SC2=CC=C1,38.33 129CC(=O)N1C2=C(SC3=C1C=C(C=C3)C(=O)CCl)C=CC=C2,37.38 130CC(=O)N1C2=C(SC3=C1C=CC4=C3C=CC=C4)C=CC=C2,20.31 131S1C2=CC3=CC=CC=C3C=C2N=C1C4=CC=CC=C4,12.89 132O=C1CSC2=C(N1)C=CC=C2,29.10 133C1CN(CCO1)[Se][Se]N2CCOCC2,24.94 134CCN(CC)N=O,32.67 135CCCN(CCC)N=O,32.67 136CC(C)CN(CC(C)C)N=O,32.67 137CCCCN(CC)N=O,32.67 138CCCC[CH](CC)CN(C[CH](CC)CCCC)N=O,32.67 139CN(N=O)C1=CC=CC=C1,32.67 140O=NN1CCCCC1,32.67 141O=NN1CCOCC1,41.90 142CCCCOC(=O)C=CC(=O)OCCCC,52.60 143OC(=O)CBr,37.30 144OC(=O)CCl,37.30 145OC(=O)C=CC(=O)C1=CC=CC=C1,54.37 146NC1=C(C=CC=C1)C(O)=O,63.32 147OP(O)(=O)C1=CC=CC=C1,57.53 148OS(=O)(=O)C1=CC=CC=C1,54.37 149NC1=C(C=CC=C1)S(O)(=O)=O,80.39 150OS(=O)(=O)C1=CC(=C(Cl)C(=C1)[N+]([O-])=O)[N+]([O-])=O,140.65 151OC(=O)C1=CC=CC=C1,37.30 152OC(=O)C1=C(Cl)C=C(C=C1)[N+]([O-])=O,80.44 153CCCCC(=CC1=CC(=C(O)C(=C1)Cl)Cl)C(O)=O,57.53 154OC(=O)C(CC1=CC=CC=C1)=CC2=CC(=C(O)C(=C2)I)I,57.53 155CCCCC(=CC1=CC(=C(O)C(=C1)I)I)C(O)=O,57.53 156CCCCCCC(=CC1=CC=C(O)C=C1)C(O)=O,57.53 157OC(=O)C(=CC1=CC(=C(O)C(=C1)Br)Br)C2=CC=C(I)C=C2,57.53 158OC(=O)C(=CC1=CC(=C(O)C(=C1)Cl)Cl)C2=CC=C(I)C=C2,57.53 159OC(=O)C(=CC1=CC(=C(O)C(=C1)I)I)C2=CC=C(I)C=C2,57.53 160CC(=CC1=CC=C(O)C=C1)C(O)=O,57.53 161OC(=O)C(=CC1=C(O)C(=CC(=C1)Br)Br)C2=CC=CC=C2,57.53 162OC(=O)C(=CC1=CC(=C(O)C(=C1)Br)Br)C2=CC=CC=C2,57.53 163OC(=O)C(=CC1=CC(=C(O)C(=C1)Cl)Cl)C2=CC=CC=C2,57.53 164OC(=O)C(=CC1=CC=CC(=C1)O)C2=CC=CC=C2,57.53 165NC1=CC(=C(C=C1)C=CC2=C(C=C(N)C=C2)S(O)(=O)=O)S(O)(=O)=O,160.78 166OS(=O)(=O)CCS(O)(=O)=O,108.74 167O[CH]1O[CH]([CH](O)[CH](O)[CH]1O)C(O)=O,127.45 168OCC(O)=O,57.53 169CC(C)[CH](Br)C(O)=O,37.30 170NC1=C2C=CC=CC2=C(C=C1)S(O)(=O)=O,80.39 171CCOC(=O)N(C1=CC=CC=C1)C2=CC3=C(C=C2)C(=CC(=C3)S(O)(=O)=O)O,104.14 172CCOP(=O)(NC1=CC(=CC=C1)Cl)OCC,47.56 173OC(=O)C1=CC=CC=N1,50.19 174C[CH](Br)C(O)=O,37.30 175C[CH](Cl)C(O)=O,37.30 176OC(=O)CCCl,37.30 177OC(=O)[CH](Br)CBr,37.30 178OC(=O)C1=NC(=CC=C1)C(O)=O,87.49 179OC(=O)C1=CC=C(N=C1)C(O)=O,87.49 180OC(=O)C1=C(C=NC=C1)C(O)=O,87.49 181CC(=O)C(O)=O,54.37 182OC(=O)C1=C(O)C=CC=C1,57.53 183OC(=O)C1=C(O)C(=CC(=C1)[N+]([O-])=O)[N+]([O-])=O,143.81 184OC(=O)C1=C(O)C(=CC=C1)[N+]([O-])=O,100.67 185OC(=O)C1=CC(=CC=C1O)[N+]([O-])=O,100.67 186CCC[CH](Br)C(O)=O,37.30 187C[CH]1C[CH](C)C(=O)[CH](C1)[CH](O)CC2CC(=O)NC(=O)C2,83.47 188C[CH]1OC=C2C(=C(C(O)=O)C(=O)C(=C2[CH]1C)C)O,83.83 189CCCCOC(N)=O,52.32 190CC1=C(NC(=O)OCCCl)C=CC=C1,38.33 191ClCCOC(=O)NC1=CC=CC=C1,38.33 192CCOC(=O)NCC=C,38.33 193CC1=CC=C(S)C=C1,0.00 194[O-][N+](=O)C1=CC(=C(SSC2=C(C=C(C=C2)[N+]([O-])=O)[N+]([O-])=O)C=C1)[N+]([O-])=O,172.56 195OC1(CCCC1)C#CC2(O)CCCC2,40.46 196O=C(C1=CC=CC=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4,17.07 197CNCC(N)=O,55.12 198O=C(C=CC1=CN=CC=C1)C2=CC=CC=C2,29.96 199O=C(C=CC1=NC=CC=C1)C2=CC=CC=C2,29.96 200C[CH]([CH](O)C1=CC=CC=N1)C(=O)C2=CC=CC=C2,50.19 201CC[C](C)(O)C#C[C]1(O)CCCC[CH]1C,40.46 202CC(=O)NC1=CC(=CC(=C1)C)C,29.10 203