0 B14R2.781 CC(=O)C1=CC2=CC=CC=C2C=C1 18204 [0,0,0,0,0,0|0,0,0]=0 1 B14R2.781 CC(=O)C1=CC=C2CCCCC2=C1 12567 [0,0,0,0,0,0|0,0,4]=4 2 B14R2.781 NC(=O)C1=NC2=C(C=CC=C2)N=C1 20482 [0,0,0,0,0,0|3,0,0]=3 3 B14R2.781 O=C(O)C1=CC2=CC=CC=C2C=C1 11179 [0,0,0,0,0,0|1,0,0]=1 4 B14R2.781 O=C(O)C1=CC=C2N=CC=CC2=C1 101814 [0,0,0,0,0,0|2,0,0]=2 5 B14R2.781 O=C(O)C1=NC2=CC=CC=C2C=C1 101815 [0,0,0,0,0,0|2,0,0]=2 6 B13R2.57 N#CC1=CC2=C(C=CC=C2)N=C1 20712 [1,0,0,0,0,0|2,0,1]=4 7 B13R2.57 OCC1=CC2=C(C=CC=C2)C=C1 20619 [1,0,0,0,0,0|0,0,2]=3 8 B15R2.627 CC1=C(C(=O)O)C=CC2=CC=CC=C21 15250 [0,1,0,0,0,0|1,0,0]=2 9 B15R2.627 CC1=C(C(=O)O)CCC2=CC=CC=C21 15235 [0,1,0,0,0,0|1,0,2]=4 10 B15R2.627 O=C(O)C1=C(F)C2=CC=CC=C2C=C1 101267 [0,1,0,0,0,0|1,0,0]=2 11 B15R2.984 CC(=O)C1=CC2=CC=CC=C2OC1=O 14603 [0,1,0,0,0,0|1,0,0]=2 12 B15R2.984 N=C1OC2=CC=CC=C2C=C1C(N)=S 19033 [0,1,0,0,0,0|2,1,0]=4 13 B15R2.984 NC1=NC2=CC=CC=C2C=C1C(=O)O 11819 [0,1,0,0,0,0|2,0,0]=3 14 B15R2.984 NC1=NC2=CC=CC=C2C=C1C(=O)[O-] 11820 [0,1,0,0,0,0|2,0,0]=3 15 B15R2.984 NC1=NC2=CC=CC=C2C=C1C(=O)[O-] 11821 [0,1,0,0,0,0|2,0,0]=3 16 B15R2.984 O=C(O)C1=CC2=CC=CC=C2N=C1O 11822 [0,1,0,0,0,0|2,0,0]=3 17 B15R2.984 O=C(O)C1=NC2=C(C=CC=C2)N=C1O 20460 [0,1,0,0,0,0|3,0,0]=4 18 B15R2.984 O=C(O)C1=NC2=CC=CC=C2C=C1F 101680 [0,1,0,0,0,0|2,0,0]=3 19 B15R2.4441 FC(F)(F)C1=CC2=CC=CC=C2C=C1 101062 [0,1,0,0,0,0|2,0,1]=4 20 B15R2.7180 O=C(O)C1=CC=C2N=C(Cl)C=CC2=C1 101287 [0,1,0,0,0,0|2,0,0]=3 21 B15R2.7180 O=C1C=CC2=CC([N+](=O)[O-])=CC=C2O1 21713 [0,1,0,0,0,0|3,0,0]=4 22 B15R2.14951 O=C(O)C1=CC2=C(C=CC=C2)[N+]([O-])=C1 20606 [0,1,0,0,0,0|2,0,0]=3 23 B15R2.14951 O=C(O)C1=CC2=CC=CC=C2C(F)=C1 102049 [0,1,0,0,0,0|1,0,0]=2 24 B13R1.90 COC1=CC=CC=C1\C=C\C(=O)O 17094 [0,0,1,0,0,0|2,0,1]=4 25 B13R1.158 CC(C)=C\C=C/C1=C(Cl)C=CC=C1 100539 [0,0,1,0,0,0|2,0,0]=3 26 B13R1.158 CC(C)=C\C=C/C1=C(F)C=CC=C1 100791 [0,0,1,0,0,0|2,0,0]=3 27 B13R1.158 CC(C)=C\C=C/C1=CC=CC=C1Br 100520 [0,0,1,0,0,0|2,0,0]=3 28 B13R1.158 CC(C)=C\C=C/C1=CC=CC=C1C 100516 [0,0,1,0,0,0|1,0,1]=3 29 B13R1.351 CC(=O)\C(C)=C/NC1=CC=CC=C1 13492 [0,0,1,0,0,0|1,0,1]=3 30 B13R1.418 CC(=O)C(=CN)CC1=CC=CC=C1 12202 [0,0,1,0,0,0|1,0,1]=3 31 B13R1.418 CC(=O)\C(=C/[O-])CC1=CC=CC=C1 12198 [0,0,1,0,0,0|1,0,1]=3 32 B13R1.418 CC(=O)\C(=C/[O-])CC1=CC=CC=C1 12199 [0,0,1,0,0,0|1,0,1]=3 33 B13R1.418 N#CC(=CC1=CC=CC=C1)C(N)=O 20131 [0,0,1,0,0,0|2,0,1]=4 34 B15R3.485 O=C1CC2=C3C=CC=CC3=CC=C12 16229 [0,0,0,1,0,0|0,0,0]=1 35 B13R2.72 CC(=O)C1=CNC2=CC=CC=C21 16091 [0,0,0,0,1,0|1,0,0]=2 36 B13R2.72 O=C(O)C1=CSC2=CC=CC=C21 17133 [0,0,0,0,1,0|2,0,0]=3 37 B13R2.435 CC(=O)C1=CC2=CC=CC=C2C1 12203 [0,0,0,0,1,0|0,0,1]=2 38 B13R2.435 O=C(O)C1=CC2=C(C=CC=C2)S1 1214 [0,0,0,0,1,0|2,0,0]=3 39 B15R2.1668 O=C(O)CC1=CC2=CC=CC=C2C=C1 18224 [0,0,0,0,0,1|1,0,0]=2 40 B12R1.71 C=C\C=C/C1=CC=C(C#N)C=C1 100545 [1,0,1,0,0,0|1,0,1]=4 41 B12R1.71 C=C\C=C\C1=CC=C(OC)C=C1 100513 [1,0,1,0,0,0|1,0,0]=3 42 B12R1.125 NC1=C(\C=C\C(=O)O)C=CC=C1 11093 [1,0,1,0,0,0|2,0,0]=4 43 B12R1.252 CC(C)=C\C=C/C1=CC=CC=C1 100549 [1,0,1,0,0,0|1,0,0]=3 44 B12R1.252 CC(C)=C\C=C/C1=NC=CC=C1 100533 [1,0,1,0,0,0|2,0,0]=4 45 B12R1.43 CC(=O)C(=O)NC1=CC=CC=C1 544 [1,0,1,0,0,0|2,0,0]=4 46 B12R1.27 COC(=O)\C=C\C1=CC=CC=C1 103161 [1,0,1,0,0,0|2,0,0]=4 47 B12R2.24 BrC1=CC2=CC=CC=C2N=C1 101960 [2,0,0,0,0,0|2,0,0]=4 48 B12R2.24 CC1=CC2=CC=CC=C2C=N1 16471 [2,0,0,0,0,0|1,0,0]=3 49 B12R2.24 C[N+]1=CC2=CC=CC=C2C=C1 15360 [2,0,0,0,0,0|1,0,0]=3 50 B12R2.24 FC1=CC2=C(C=CC=C2)N=C1 100817 [2,0,0,0,0,0|2,0,0]=4 51 B12R2.24 O=C1C=CC2=CC=CC=C2N1 101464 [2,0,0,0,0,0|1,0,0]=3 52 B14R1.96 COC1=C(\C=C/C=C(C)C)C=CC=C1 100553 [0,1,1,0,0,0|1,0,1]=4 53 B14R1.4464 CC(C)=C\C=C/C1=CC=C(Cl)C=C1Cl 100522 [0,1,1,0,0,0|2,0,0]=4 54 B14R1.4464 CC(C)=C\C=C/C1=CC=C(F)C=C1F 100515 [0,1,1,0,0,0|2,0,0]=4 55 B14R1.4920 CC(C)=C\C=C/C1=C(Cl)C=CC=C1Cl 100540 [0,1,1,0,0,0|2,0,0]=4 56 B14R1.4920 CC(C)=C\C=C/C1=C(F)C=CC=C1F 100789 [0,1,1,0,0,0|2,0,0]=4 57 B14R2.92 COC1=C(C)C2=CC=CC=C2C=C1 10742 [1,1,0,0,0,0|1,0,0]=3 58 B14R2.112 OCC[N+]1=CC2=CC=CC=C2C=C1 21880 [1,1,0,0,0,0|1,0,1]=4 59 B14R2.112 O\N=CC1=CC2=C(C=CC=C2)C=C1 20653 [1,1,0,0,0,0|0,0,1]=3 60 B14R2.134 COC1=CC=C2C=NC(C)=CC2=C1 16474 [1,1,0,0,0,0|2,0,0]=4 61 B14R2.1128 CC1=CC2=CC=CC=C2C=C1CBr 16696 [1,1,0,0,0,0|1,0,1]=4 62 B14R2.1128 CC1=CC2=CC=CC=C2C=C1CCl 16695 [1,1,0,0,0,0|1,0,1]=4 63 B14R2.1128 COC1=C(O)C=C2C=NC=CC2=C1 15459 [1,1,0,0,0,0|2,0,0]=4 64 B14R2.1128 O=CC1=NC2=CC=CC=C2C=C1F 101647 [1,1,0,0,0,0|1,0,0]=3 65 B14R2.1801 COC1=CC=C2C(=O)C=CCC2=C1 18216 [1,1,0,0,0,0|1,0,1]=4 66 B14R2.1801 NCC1=CC2=CC=CC(Br)=C2C=C1 12122 [1,1,0,0,0,0|1,0,1]=4 67 B14R2.1801 NCC1=CC2=CC=CC(Br)=C2C=C1 12123 [1,1,0,0,0,0|1,0,1]=4 68 B14R2.1801 O=CC1=CC2=CC=CC(Br)=C2C=C1 12117 [1,1,0,0,0,0|0,0,0]=2 69 B14R2.25733 CC(=O)C1=CN(C)C2=CC=CC=C12 16094 [0,1,0,0,1,0|1,0,0]=3 70 B14R2.25733 CC(=O)N1C=C(C)C2=CC=CC=C21 16093 [0,1,0,0,1,0|1,0,0]=3 71 B14R2.25733 CC1=CC(C(=O)O)C2=CC=CC=C12 16635 [0,1,0,0,1,0|1,0,1]=4 72 B14R2.450 CC1=C(C(=O)O)NC2=CC=CC=C21 16090 [0,1,0,0,1,0|2,0,0]=4 73 B16R2.324 O=C(O)C1=CC2=CC=CC=C2C=CC1=O 21144 [0,1,0,0,0,1|1,0,0]=3 74 B16R2.3989 CC(=O)CC1=CC2=C(C=CC=C2)OC1=O 16894 [0,1,0,0,0,1|1,0,0]=3 75 B16R2.1229 COC(=O)C1=CNC2=CC=CC=C2C1=O 101473 [0,2,0,0,0,0|1,0,0]=3 76 B16R2.6148 CC(=O)N1C=CC2=CC=CC=C2C1C#N 14931 [0,2,0,0,0,0|1,0,1]=4 77 B16R2.12044 CC(=O)C1=NNC2=CC=C(Cl)C=C2C1=O 100001 [0,2,0,0,0,0|2,0,0]=4 78 B16R2.23372 O=C(O)C1=C(F)C2=CC=CC=C2C=C1I 102046 [0,2,0,0,0,0|1,0,0]=3 79 B16R2.133456 O=C(O)C1=C(Cl)C2=CC=C(Cl)C=C2N=C1 102085 [0,2,0,0,0,0|2,0,0]=4 80 B16R2.23520 CC(=O)C1=C(O)C=C2OC(=O)C=CC2=C1 17143 [0,2,0,0,0,0|1,0,0]=3 81 B16R2.23520 O=C(O)C1=NC2=CC=C(Cl)C=C2C=C1F 101671 [0,2,0,0,0,0|2,0,0]=4 82 B16R2.23521 O=C(O)C1=NC2=CC(F)=CC=C2C=C1F 101679 [0,2,0,0,0,0|2,0,0]=4 83 B16R2.33941 C\C(=N/O)C1=CC2=CC=CC=C2OC1=O 14604 [0,2,0,0,0,0|1,0,1]=4 84 B16R2.33941 O=C(CBr)C1=CC2=CC=CC=C2OC1=O 13405 [0,2,0,0,0,0|1,0,0]=3 85 B16R2.126888 O=C(O)C1=C(Cl)C=C2N=CC=C(Cl)C2=C1 102083 [0,2,0,0,0,0|2,0,0]=4 86 B16R2.126888 O=C(O)C1=NC2=C(Br)C=CC=C2C=C1F 101659 [0,2,0,0,0,0|2,0,0]=4 87 B16R2.133406 O=C(O)C1=NC2=CC(Cl)=CC=C2C(Cl)=C1 102082 [0,2,0,0,0,0|2,0,0]=4 88 B16R2.7486 COC1=CC=C2C=C(C(C)=O)C=CC2=C1 18063 [0,2,0,0,0,0|0,0,0]=2 89 B14R2.741 CC1=CC2=CC=CC=C2C=CC1=O 15111 [0,0,1,1,0,0|0,0,2]=4 90 B14R2.31359 O=C(O)C1=CC=CC2=CC=CC=C21 11178 [0,0,1,1,0,0|1,0,0]=3 91 B14R2.31359 O=C(O)C1=CC=NC2=CC=CC=C21 101816 [0,0,1,1,0,0|2,0,0]=4 92 B16R3.17428 O=C1NN=C2OC3=CC=CC=C3C=C12 19042 [0,1,0,1,0,0|2,0,0]=4 93 B12R2.1 COC1=CCC2=CC=CC=C21 16665 [1,0,0,0,1,0|1,0,1]=4 94 B12R2.1 O=CC1C=NC2=CC=CC=C21 20920 [1,0,0,0,1,0|1,0,1]=4 95 B14R1.68 C=CCCC1=CC=C(OC(C)=O)C=C1 102346 [0,0,1,0,0,1|0,0,2]=4 96 B14R1.6449 C\C(=C/C=C/C1=CC=CC=C1)C(=O)O 12285 [0,0,1,0,0,1|1,0,1]=4