0 B10R1.17 C1=CC=C(C=C1)CN=C=S 6108 [0,0,0,0,0,0|3,0,0]=3 1 B10R1.17 C1=CC=C(C=C1)\C=C\C#N 9698 [0,0,0,0,0,0|2,0,2]=4 2 B10R1.17 CCNCC1=CC=NC=C1 8861 [0,0,0,0,0,0|3,0,0]=3 3 B10R1.17 CNCCC1=CC=CC=N1 10522 [0,0,0,0,0,0|1,0,0]=1 4 B10R1.17 CNCCC1=CC=CC=N1 6724 [0,0,0,0,0,0|1,0,0]=1 5 B9R1.8 C1=CC=C(C=C1)CCBr 10001 [1,0,0,0,0,0|1,0,0]=2 6 B9R1.8 C1=CC=C(C=C1)CCBr 6001 [1,0,0,0,0,0|1,0,0]=2 7 B9R1.8 C1=CC=C(C=C1)CON 10183 [1,0,0,0,0,0|1,0,0]=2 8 B9R1.8 C1=CC=C(C=C1)[Se]C#N 6236 [1,0,0,0,0,0|1,0,2]=4 9 B9R1.8 C1=CC=NC(=C1)CCN 5251 [1,0,0,0,0,0|1,0,0]=2 10 B9R1.8 C1=CC=NC(=C1)CCO 9142 [1,0,0,0,0,0|2,0,0]=3 11 B9R1.8 CCCC1=CC=NC=C1 8669 [1,0,0,0,0,0|1,0,0]=2 12 B9R1.8 c1cnccc1CCN A0195 [1,0,0,0,0,0|1,0,0]=2 13 B9R1.8 c1cnccc1CCN P0148 [1,0,0,0,0,0|1,0,0]=2 14 B11R1.1 C#CCOc1ccc(cc1)N A1659 [0,1,0,0,0,0|2,0,1]=4 15 B11R1.1 CCCCC1=CC=C(C=C1)I 10271 [0,1,0,0,0,0|1,0,0]=2 16 B11R1.17 C1=CC=C(C(=C1)CN=C=S)Cl 10330 [0,1,0,0,0,0|3,0,0]=4 17 B11R1.17 C1=CC=C(C(=C1)OCC#N)Cl 10416 [0,1,0,0,0,0|3,0,0]=4 18 B11R1.24 C1=CC(=CC(=C1)F)CN=C=S 9469 [0,1,0,0,0,0|3,0,0]=4 19 B11R1.28 C1=CC=C(C=C1)CCN=C=O 10538 [0,1,0,0,0,0|0,0,2]=3 20 B11R1.28 C1=CC=C(C=C1)CNCCN 9598 [0,1,0,0,0,0|2,0,0]=3 21 B11R1.28 C1=CC=C(C=C1)OCCCBr 10158 [0,1,0,0,0,0|2,0,0]=3 22 B11R1.91 C1=CC=C(C=C1)OCC(=O)N 5996 [0,1,0,0,0,0|3,0,0]=4 23 B11R1.91 CC(=O)NCC1=CC=NC=C1 10075 [0,1,0,0,0,0|3,0,0]=4 24 B11R1.91 CC(C)NCC1=CC=CC=C1 8834 [0,1,0,0,0,0|2,0,0]=3 25 B11R1.91 c1ccnc(c1)CCC(=O)O P1251 [0,1,0,0,0,0|3,0,0]=4 26 B11R1.91 c1cnccc1CCC(=O)O P1258 [0,1,0,0,0,0|3,0,0]=4 27 B11R2.20 C1CCC2=CC=CC=C2C1 5836 [0,0,0,1,0,0|1,0,0]=2 28 B11R2.20 C1CNCC2=CC=CC=C21 8407 [0,0,0,1,0,0|0,0,0]=1 29 B9R1.12 CCCCN1C=CN=C1 8844 [0,0,0,0,1,0|3,0,0]=4 30 B8R1.2 C1=CC(=CN=C1)CCl 5990 [2,0,0,0,0,0|2,0,0]=4 31 B8R1.2 C1=CC(=CN=C1)CN 10146 [2,0,0,0,0,0|1,0,0]=3 32 B8R1.2 C1=CC(=CN=C1)CO 8600 [2,0,0,0,0,0|2,0,0]=4 33 B8R1.2 C1=CC=C(C=C1)NN 6820 [2,0,0,0,0,0|1,0,0]=3 34 B8R1.2 C1=CC=NC(=C1)CCl 10463 [2,0,0,0,0,0|2,0,0]=4 35 B8R1.2 C1=CC=NC(=C1)CN 5496 [2,0,0,0,0,0|1,0,0]=3 36 B8R1.2 C1=CN=CC=C1CCl 8451 [2,0,0,0,0,0|2,0,0]=4 37 B8R1.2 COC1=CC=CC=N1 9619 [2,0,0,0,0,0|2,0,0]=4 38 B8R1.2 COC1=CC=NC=C1 10117 [2,0,0,0,0,0|2,0,0]=4 39 B10R1.1 C1=CC(=CC=C1CC#N)Cl 6796 [1,1,0,0,0,0|0,0,2]=4 40 B10R1.1 C1=CC(=CC=C1CC#N)F 10336 [1,1,0,0,0,0|0,0,2]=4 41 B10R1.1 C1=CC(=CC=C1CCCl)F 6441 [1,1,0,0,0,0|1,0,0]=3 42 B10R1.1 C1=CC(=CC=C1CCN)Br 8160 [1,1,0,0,0,0|0,0,0]=2 43 B10R1.1 C1=CC(=CC=C1CCN)Cl 6418 [1,1,0,0,0,0|0,0,0]=2 44 B10R1.1 C1=CC(=CC=C1CCN)F 10276 [1,1,0,0,0,0|0,0,0]=2 45 B10R1.1 C1=CC(=CC=C1CCO)F 9475 [1,1,0,0,0,0|1,0,0]=3 46 B10R1.1 C1=CC(=CC=C1CCO)O 8495 [1,1,0,0,0,0|1,0,0]=3 47 B10R1.1 CC1=CC=C(C=C1)CCN 6556 [1,1,0,0,0,0|0,0,0]=2 48 B10R1.4 C1=CC=C(C(=C1)CC#N)F 5147 [1,1,0,0,0,0|0,0,2]=4 49 B10R1.4 C1=CC=C(C(=C1)CCN)Cl 6417 [1,1,0,0,0,0|0,0,0]=2 50 B10R1.4 C1=CC=C(C(=C1)CCO)F 5371 [1,1,0,0,0,0|1,0,0]=3 51 B10R1.4 CCOC1=CC=CC=C1F 5372 [1,1,0,0,0,0|1,0,0]=3 52 B10R1.10 C1=CC(=CC(=C1)Br)CCN 8847 [1,1,0,0,0,0|0,0,0]=2 53 B10R1.10 C1=CC(=CC(=C1)Cl)CCN 8166 [1,1,0,0,0,0|0,0,0]=2 54 B10R1.10 C1=CC(=CC(=C1)F)CC#N 9476 [1,1,0,0,0,0|0,0,2]=4 55 B10R1.10 CC1=CC(=CC=C1)CCO 8299 [1,1,0,0,0,0|1,0,0]=3 56 B10R1.15 C1=CC=C(C=C1)C(=O)CN 5484 [1,1,0,0,0,0|0,0,1]=3 57 B10R1.15 CC(C#N)C1=CC=CC=C1 5998 [1,1,0,0,0,0|0,0,2]=4 58 B10R1.15 CC(CN)C1=CC=CC=C1 9559 [1,1,0,0,0,0|0,0,0]=2 59 B10R1.15 c1ccc(cc1)C(C[NH3+])O A1811 [1,1,0,0,0,0|0,0,1]=3 60 B10R1.18 C1=CC=C(C=C1)NC(=O)N 10186 [1,1,0,0,0,0|1,0,1]=4 61 B10R1.18 C1=CC=C(C=C1)NC(=O)N 6814 [1,1,0,0,0,0|1,0,1]=4 62 B10R1.18 CC(C)NC1=CC=CC=C1 6823 [1,1,0,0,0,0|1,0,0]=3 63 B12R1.1 CCCCCC1=CC=C(C=C1)Br 10574 [0,2,0,0,0,0|1,0,0]=3 64 B12R1.1 CCCCCC1=CC=C(C=C1)Cl 6535 [0,2,0,0,0,0|1,0,0]=3 65 B12R1.16 CCCC(=O)C1=CC=C(C=C1)N 10375 [0,2,0,0,0,0|1,0,1]=4 66 B12R1.21 C1=CC(=CC=C1CCC(=O)O)Cl 6857 [0,2,0,0,0,0|2,0,0]=4 67 B12R1.21 C1=CC(=CC=C1CCC(=O)O)N 6107 [0,2,0,0,0,0|2,0,0]=4 68 B12R1.21 C1=CC(=CC=C1CCC(=O)O)O 10629 [0,2,0,0,0,0|2,0,0]=4 69 B12R1.21 c1cc(ccc1CCC(=O)O)Br B1115 [0,2,0,0,0,0|2,0,0]=4 70 B12R1.49 COC(=O)CC1=CC=C(C=C1)Br 9444 [0,2,0,0,0,0|1,0,1]=4 71 B12R1.71 CCCCC1=CC=C(C=C1)C#C 9823 [0,2,0,0,0,0|1,0,0]=3 72 B12R1.385 CCCCC1=CC(=C(C=C1)I)C 9757 [0,2,0,0,0,0|1,0,0]=3 73 B12R1.30 CCCOC(=O)C1=CC=CC=C1 5507 [0,2,0,0,0,0|1,0,1]=4 74 B12R1.34 C1=CC=C(C=C1)C(C(=O)NN)O 8773 [0,2,0,0,0,0|1,0,1]=4 75 B12R1.107 C1=CC=C(C=C1)C(CC(=O)O)N 9362 [0,2,0,0,0,0|2,0,0]=4 76 B12R1.107 C1=CC=C(C=C1)C(CC(=O)[O-])[NH3+] 8928 [0,2,0,0,0,0|2,0,0]=4 77 B12R1.125 C1=CC=C(C(=C1)CCC(=O)O)Br 8755 [0,2,0,0,0,0|2,0,0]=4 78 B12R1.125 C1=CC=C(C(=C1)CCC(=O)O)Cl 5181 [0,2,0,0,0,0|2,0,0]=4 79 B12R1.125 C1=CC=C(C(=C1)CCC(=O)O)F 5182 [0,2,0,0,0,0|2,0,0]=4 80 B12R1.125 CC1=CC=CC=C1CCC(=O)O 8274 [0,2,0,0,0,0|2,0,0]=4 81 B12R1.50 COC(=O)CC1=CC(=CC=C1)F 8246 [0,2,0,0,0,0|1,0,1]=4 82 B12R1.226 C1=CC(=CC(=C1)Cl)CCC(=O)O 6537 [0,2,0,0,0,0|2,0,0]=4 83 B12R1.226 C1=CC(=CC(=C1)O)CCC(=O)O 10329 [0,2,0,0,0,0|2,0,0]=4 84 B12R1.8 C1=CC=C(C=C1)CCCN=C=S 9988 [0,2,0,0,0,0|0,0,2]=4 85 B12R1.27 COC(=O)COC1=CC=CC=C1 5583 [0,2,0,0,0,0|1,0,1]=4 86 B12R1.32 CN(CCO)CC1=CC=CC=C1 5730 [0,2,0,0,0,0|2,0,0]=4 87 B12R1.252 C1=CC=C(C=C1)CNCC(=O)O 9395 [0,2,0,0,0,0|2,0,0]=4 88 B12R1.43 C1=CC=C(C=C1)CC(C(=O)O)N 5722 [0,2,0,0,0,0|2,0,0]=4 89 B12R1.43 C1=CC=C(C=C1)CC(C(=O)O)N 6844 [0,2,0,0,0,0|2,0,0]=4 90 B12R1.43 C1=CC=C(C=C1)CC(C(=O)O)N 9748 [0,2,0,0,0,0|2,0,0]=4 91 B12R1.43 C1=CC=C(C=C1)C[C@H](C(=O)O)O 10498 [0,2,0,0,0,0|2,0,0]=4 92 B10R2.7 c1ccc2c(c1)CCC2 I009 [1,0,0,1,0,0|0,0,0]=2 93 B10R2.7 c1ccc2c(c1)OCO2 B0143 [1,0,0,1,0,0|2,0,0]=4 94 B12R2.24 C1CCC2=C(C1)C=CC(=C2)O 10174 [0,1,0,1,0,0|1,0,0]=3 95 B12R2.132 C1CC(=O)C2=C1C=CC(=C2)F 9344 [0,1,0,1,0,0|2,0,0]=4 96 B12R2.132 CC1=CC2=C(CCC2=O)C=C1 5495 [0,1,0,1,0,0|2,0,0]=4 97 B12R2.132 c1cc2c(cc1Br)C(=O)CC2 B1144 [0,1,0,1,0,0|2,0,0]=4 98 B12R2.1081 C1CC2=CC=CC=C2C(=O)C1 8243 [0,1,0,1,0,0|1,0,1]=4 99 B12R2.32 c1ccc2c(c1)CC(C2)CN A0089 [0,1,0,1,0,0|2,0,0]=4 100 B12R2.612 C1CC(=O)C2=C1C=C(C=C2)F 5113 [0,1,0,1,0,0|2,0,0]=4 101 B12R2.612 Cn1cnc2c1ccc(c2)N M2002 [0,1,0,1,0,0|1,0,1]=4 102 B12R2.612 c1cc2c(cc1N)CCC2=O A2089 [0,1,0,1,0,0|2,0,0]=4 103 B8R1.8 C1=C(NC=N1)CCN 8849 [1,0,0,0,1,0|2,0,0]=4