0 B14R2.2 CC(=O)NC1=COC2=C1C=CC=C2 TMT00440 [0,0,0,0,0,0|3,0,1]=4 1 B14R2.2 O=C([O-])CC1=CNC2=C1C=CC=C2 R465216 [0,0,0,0,0,0|2,0,1]=3 2 B14R2.2 [NH2+]=C(N)SC1=CNC2=C1C=CC=C2 R750506 [0,0,0,0,0,0|2,0,1]=3 3 B13R2.1 BrCCN1C=NC2=C1C=CC=C2 CBR01271 [1,0,0,0,0,0|2,0,1]=4 4 B13R2.1 CCC[N+]1=CSC2=C1C=CC=C2 R240354 [1,0,0,0,0,0|2,0,0]=3 5 B13R2.1 CCNC1=C2C=CC=CC2=NS1 PH007426 [1,0,0,0,0,0|2,0,1]=4 6 B13R2.1 CN=CC1=CNC2=C1C=CC=C2 PH003895 [1,0,0,0,0,0|1,0,1]=3 7 B13R2.1 CNCC1=CN=C2N1C=CC=C2 CBR02461 [1,0,0,0,0,0|2,0,1]=4 8 B13R2.1 N#CCC1=CSC2=C1C=CC=C2 S756601 [1,0,0,0,0,0|1,0,2]=4 9 B13R2.1 NCCC1=CNC2=C1C=CC=C2 R162698 [1,0,0,0,0,0|0,0,0]=1 10 B13R2.1 NCCN1C=CC2=CC=CC=C12 CBR00031 [1,0,0,0,0,0|2,0,0]=3 11 B13R2.1 NCCN1CCC2=CC=CC=C12 CBR01137 [1,0,0,0,0,0|2,0,1]=4 12 B13R2.1 ON=CC1=CNC2=C1C=CC=C2 PH008937 [1,0,0,0,0,0|2,0,1]=4 13 B15R2.4 [C@H](C)(CO)CN1C=CC2=C1C=CC=C2 PH016338 [0,1,0,0,0,0|3,0,0]=4 14 B15R2.11 CC(C)(N)CC1=CNC2=CC=CC=C12 KOB0139 [0,1,0,0,0,0|0,0,0]=1 15 B15R2.11 CC(C)(O)CC1=CNC2=C1C=CC=C2 PH008924 [0,1,0,0,0,0|1,0,0]=2 16 B15R2.11 N1C=C(C2=C1C=CC=C2)C[N+](C)(C)C S895148 [0,1,0,0,0,0|2,0,0]=3 17 B15R2.377 CC1=CC=C2C(=CNC2=C1)CC(C)N PH012608 [0,1,0,0,0,0|0,0,0]=1 18 B15R2.377 O=C(O)CC1=CNC2=C1C=CC(=C2)Cl CDS023042 [0,1,0,0,0,0|2,0,1]=4 19 B15R2.377 O=C(O)CC1=CNC2=C1C=CC(=C2)F CDS008881 [0,1,0,0,0,0|2,0,1]=4 20 B15R2.993 CC(C)CN1C(=NC2=C1C=CC=C2)N CBR00100 [0,1,0,0,0,0|2,0,1]=4 21 B15R2.993 CC1=[N+](C2=C(S1)C=CC=C2)CC(C)C R550167 [0,1,0,0,0,0|3,0,0]=4 22 B15R2.1255 CC(C)C(=O)C1=CNC2=CC=CC=C12 PH010157 [0,1,0,0,0,0|1,0,1]=3 23 B15R2.9410 CC(N)CC1=CNC2=C1C=C(C=C2)Cl R102628 [0,1,0,0,0,0|0,0,0]=1 24 B15R2.9410 CC(O)CN1C=CC2=C1C=C(C=C2)F PH017428 [0,1,0,0,0,0|3,0,0]=4 25 B15R2.9410 CC1=CC2=C(C=C1)NC=C2CN(C)C PH010380 [0,1,0,0,0,0|2,0,0]=3 26 B15R2.9410 CN(C)CC1=CNC2=C1C=C(C=C2)N CDS018478 [0,1,0,0,0,0|2,0,0]=3 27 B15R2.9410 N1C=C(C2=C1C=CC(=C2)C)CC(=O)N S366080 [0,1,0,0,0,0|1,0,1]=3 28 B15R2.53147 CC(=O)OC1=CN(C2=C1C=CC=C2)C R397520 [0,1,0,0,0,0|2,0,1]=4 29 B15R2.53147 CC(N)CC1=CN(C2=C1C=CC=C2)C PH012607 [0,1,0,0,0,0|0,0,0]=1 30 B13R1.90 COC1=CC=CC=C1CCC(C)N PH018528 [0,0,1,0,0,0|1,0,2]=4 31 B15R3.2009 CN1CC2=C(C1)C3=CC=CC=C3N2 PH007881 [0,0,0,1,0,0|2,0,0]=3 32 B13R2.72 CC(=O)C1=NNC2=CC=CC=C12 CDS005905 [0,0,0,0,1,0|2,0,1]=4 33 B13R2.72 NC(=S)C1=CNC2=C1C=CC=C2 BOG00002 [0,0,0,0,1,0|1,0,1]=3 34 B15R2.6 CC(C)CNC1=C2C=CC=CC2=NS1 PH007433 [0,0,0,0,0,1|2,0,1]=4 35 B15R2.6 NC(=O)CCC1=CNC2=CC=CC=C12 PH000157 [0,0,0,0,0,1|1,0,1]=3 36 B15R2.1668 CC(N)CN1CCC2=C(C1)C=CC=C2 CBR00576 [0,0,0,0,0,1|2,0,1]=4 37 B15R2.1668 NC(=O)CC1=CC=C2C=CC=CC2=C1 PH010274 [0,0,0,0,0,1|2,0,1]=4 38 B15R2.68122 CC(C)NC1=NC=NC2=CC=CC=C12 PH010095 [0,0,0,0,0,1|2,0,1]=4 39 B12R1.107 CC(C)CC(=O)C1=CC=CC=C1 S561150 [1,0,1,0,0,0|2,0,0]=4 40 B12R1.8 C(=N/NC1=CC=CC=C1)\CCC S848905 [1,0,1,0,0,0|1,0,0]=3 41 B12R2.1 BrCC1=CSC2=C1C=CC=C2 CDS020684 [2,0,0,0,0,0|2,0,0]=4 42 B12R2.1 CC[N+]1=CSC2=C1C=CC=C2 S32981 [2,0,0,0,0,0|2,0,0]=4 43 B12R2.1 NCC1=CNC2=C1C=CC=C2 CDS020852 [2,0,0,0,0,0|0,0,0]=2 44 B12R2.1 NCC1=CSC2=C1C=CC=C2 CDS018595 [2,0,0,0,0,0|1,0,0]=3 45 B12R2.1 NCC1=NNC2=CC=CC=C12 CDS009727 [2,0,0,0,0,0|1,0,0]=3 46 B12R2.1 NCC1=NNC2=CC=CC=C12 CDS022347 [2,0,0,0,0,0|1,0,0]=3 47 B12R2.1 OCC1=CSC2=C1C=CC=C2 PH014781 [2,0,0,0,0,0|2,0,0]=4 48 B14R1.423 CC(C)CNC(=O)NC1=CC=CC=C1 S643807 [0,1,1,0,0,0|2,0,0]=4 49 B14R1.423 CC(O)CNC(=O)NC1=CC=CC=C1 S609374 [0,1,1,0,0,0|2,0,0]=4 50 B14R1.818 CC(C)CC(=O)C=CC1=CC=CC=C1 S411019 [0,1,1,0,0,0|2,0,0]=4 51 B14R1.3331 CC(C)(O)CC=CSC1=CC=CC=C1 T211532 [0,1,1,0,0,0|2,0,0]=4 52 B14R2.3 CNCCN1C=CC2=CC=CC=C12 CBR00703 [1,1,0,0,0,0|2,0,0]=4 53 B14R2.3 NCCCN1C=CC2=CC=CC=C12 CBR00597 [1,1,0,0,0,0|2,0,0]=4 54 B14R2.3 NCCCN1C=NC2=CC=CC=C12 CDS010874 [1,1,0,0,0,0|1,0,1]=4 55 B14R2.3 NCCSC1=CNC2=C1C=CC=C2 CDS018492 [1,1,0,0,0,0|0,0,0]=2 56 B14R2.3 [C-]#[N+]CCC1=CNC2=C1C=CC=C2 PH015645 [1,1,0,0,0,0|0,0,1]=3 57 B14R2.95 N1C=C(C2=C1C=CC=C2)C(=O)CC S370452 [1,1,0,0,0,0|0,0,1]=3 58 B14R2.95 NCC(=O)C1=CNC2=CC=CC=C12 CBR02284 [1,1,0,0,0,0|0,0,1]=3 59 B14R2.467 CCCN1C=NC2=CC(=CC=C12)N CBR02383 [1,1,0,0,0,0|1,0,1]=4 60 B14R2.517 CCCN1C(=O)NC2=CC=CC=C12 PH010931 [1,1,0,0,0,0|1,0,0]=3 61 B14R2.517 CCC[N+]1=C(SC2=CC=CC=C12)C S655872 [1,1,0,0,0,0|2,0,0]=4 62 B14R2.517 N1C(=C(C2=C1C=CC=C2)CCC)C S363812 [1,1,0,0,0,0|0,0,0]=2 63 B14R2.6368 N#CCC1=CNC2=C1C(=CC=C2)Cl R269557 [1,1,0,0,0,0|0,0,2]=4 64 B14R2.6419 NCCC1=CNC2=C1C=C(C=C2)Br CDS020694 [1,1,0,0,0,0|0,0,0]=2 65 B14R2.6419 NCCC1=CNC2=C1C=C(C=C2)O R425710 [1,1,0,0,0,0|0,0,0]=2 66 B14R2.6419 NCCC1=CNC2=CC=C(C=C12)Cl CDS000212 [1,1,0,0,0,0|0,0,0]=2 67 B14R2.6419 NCCC1=CNC2=CC=C(C=C12)F CDS008022 [1,1,0,0,0,0|0,0,0]=2 68 B14R2.642 CC1=C(C2=CC=CC=C2N1)C(=N)N PH015430 [0,1,0,0,1,0|1,0,1]=4 69 B14R2.25733 CC(=O)C1=CN(C2=CC=CC=C12)C CDS018461 [0,1,0,0,1,0|1,0,1]=4 70 B16R2.12 NC(=O)C(N)CC1=CNC2=C1C=CC=C2 CDS022020 [0,1,0,0,0,1|1,0,1]=4 71 B16R2.14 C/C(=N\O)/CCC1=CNC2=C1C=CC=C2 PH008912 [0,1,0,0,0,1|0,0,2]=4 72 B16R2.520 CC(C)NC(C)C1=CNC2=C1C=CC=C2 PH008209 [0,1,0,0,0,1|1,0,0]=3 73 B16R2.520 CN(C)CC(=O)C1=CNC2=C1C=CC=C2 R429376 [0,1,0,0,0,1|2,0,0]=4 74 B16R2.2947 CC(C)(C)NCC1=CNC2=C1C=CC=C2 PH010367 [0,1,0,0,0,1|1,0,0]=3 75 B16R2.170412 CCC(O)CC1=CC=CC2=C1C=CC=C2 S494844 [0,1,0,0,0,1|2,0,0]=4 76 B16R2.4 CCN(CC)CC1=CNC2=C1C=CC=C2 PH009428 [0,2,0,0,0,0|2,0,0]=4 77 B16R2.33562 O=C1NC2=CC=CC=C2N1CC(O)CO PH007129 [0,2,0,0,0,0|2,0,0]=4 78 B16R2.2804 CC(C)(Br)C(=O)C1=CNC2=CC=CC=C12 PH006339 [0,2,0,0,0,0|1,0,1]=4 79 B16R2.2482 CN(C)CC1=CNC2=CC(=CC=C12)C#N VBP00182 [0,2,0,0,0,0|2,0,0]=4 80 B16R2.495 CC(=O)C(C)(O)C1=CNC2=C1C=CC=C2 PH009633 [0,2,0,0,0,0|1,0,1]=4 81 B16R2.104521 CC(C)C(=O)C1=CN(C2=CC=CC=C12)C PH010152 [0,2,0,0,0,0|1,0,1]=4 82 B16R2.42567 N1C=C(C2=C1C=CC(=C2)OC)CC(=O)N S371807 [0,2,0,0,0,0|1,0,1]=4 83 B14R2.781 CC(N)C1=CC=C2C=CC=CC2=C1 CDS020343 [0,0,1,1,0,0|1,0,1]=4 84 B14R2.21 CC1CCCN(N1)C2=CC=CC=C2 CBR02313 [0,0,1,1,0,0|0,0,2]=4 85 B14R2.598 NC1CC(=O)N(C1)C2=CC=CC=C2 CDS011738 [0,0,1,1,0,0|2,0,0]=4 86 B14R3.49 C1=CC2=C(C=C1)N3CCCC3=N2 L202975 [1,0,0,1,0,0|1,0,1]=4 87 B16R3.17569 O=C1CCC2=CNC3=CC=CC(=C23)N1 PH008981 [0,0,0,1,0,1|1,0,1]=4 88 B16R3.2583 CN1CCC2=C(C1)C3=C(N2)C=CC=C3 PH009948 [0,1,0,1,0,0|2,0,0]=4 89 B16R3.2583 O=C1CCC2=C(C1)C3=C(N2)C=CC=C3 PH003452 [0,1,0,1,0,0|1,0,1]=4 90 B16R3.26868 CN1CC2=C(C1=O)NC3=C2C=CC=C3 PH007882 [0,1,0,1,0,0|2,0,0]=4 91 B12R1.252 CC(C)CCNC1=CC=CC=C1 S705780 [0,0,1,0,1,0|1,0,1]=4 92 B12R1.252 CC(O)C/N=C/C1=CC=CC=C1 PH009580 [0,0,1,0,1,0|2,0,0]=4 93 B12R1.252 CN(C)C/C=C/C1=CC=CC=C1 S933392 [0,0,1,0,1,0|2,0,0]=4 94 B14R2.112 CCNC1=CC=C2C=CC=CC2=C1 CDS011399 [1,0,0,0,0,1|2,0,0]=4 95 B14R2.112 CCOC1=NC2=CC=CC=C2C=C1 T160180 [1,0,0,0,0,1|2,0,0]=4 96 B14R2.112 CNCC1=CC2=CC=CC=C2N=C1 CBR02295 [1,0,0,0,0,1|1,0,1]=4 97 B14R2.112 CNCC1=NC2=CC=CC=C2N=C1 CBR02452 [1,0,0,0,0,1|1,0,1]=4 98 B14R2.112 CSCC1=CC2=C(C=CC=C2)C=C1 S799173 [1,0,0,0,0,1|2,0,0]=4 99 B14R2.112 NCCC1=CC2=CC=CC=C2C=C1 L300306 [1,0,0,0,0,1|1,0,0]=3 100 B14R2.112 NNCC1=CC2=CC=CC=C2N=C1 PH019522 [1,0,0,0,0,1|1,0,1]=4 101 B14R2.112 OCCC1=NC2=C(C=CC=C2)C=C1 PH004940 [1,0,0,0,0,1|2,0,0]=4 102 B14R2.7150 CNCC1=CC=CC2=C1C=CC=C2 PH011042 [1,0,0,0,0,1|2,0,0]=4 103 B16R2.36 CC(=O)NCCC1=CNC2=C1C=CC=C2 S307483 [0,0,0,0,0,2|1,0,1]=4 104 B16R2.36 N1C=C(C2=C1C=CC=C2)CCCN(C)C S361003 [0,0,0,0,0,2|2,0,0]=4 105 B16R2.477 CC(C)COC1=CC2=C(C=CC=C2)C=C1 T330949 [0,0,0,0,0,2|2,0,0]=4 106 B16R2.477 CC(Cl)COC1=CC2=C(C=CC=C2)C=C1 L158518 [0,0,0,0,0,2|2,0,0]=4