0 B8R1.7 CC(=O)[c-]1cccc1 T20583 [0,0,0,0,0,0|1,0,1]=2 1 B8R1.7 CC(=O)c1cccs1 T29331 [0,0,0,0,0,0|1,0,0]=1 2 B8R1.7 CC(=O)c1nccs1 T8042 [0,0,0,0,0,0|1,0,1]=2 3 B8R1.7 OC(=O)c1cc[nH]n1 T7842 [0,0,0,0,0,0|2,0,1]=3 4 B8R1.7 OC(=O)c1ccc[nH]1 T4716 [0,0,0,0,0,0|1,0,0]=1 5 B8R1.7 OC(=O)c1ccco1 T5544 [0,0,0,0,0,0|2,0,0]=2 6 B8R1.7 OC(=O)c1ccoc1 T5277 [0,0,0,0,0,0|3,0,0]=3 7 B8R1.7 OC(=O)c1cnsc1 T4675 [0,0,0,0,0,0|4,0,0]=4 8 B8R1.7 OC(=O)c1nc[nH]n1 T1371 [0,0,0,0,0,0|3,0,1]=4 9 B7R1.1 COc1ccoc1 TN2959 [1,0,0,0,0,0|3,0,0]=4 10 B9R1.11 COC(=O)c1ccco1 T8022 [0,1,0,0,0,0|1,0,0]=2 11 B9R1.19 CC(C)(C)c1cccs1 T29375 [0,1,0,0,0,0|2,0,1]=4 12 B9R1.35 CC(=O)c1ccc(C)s1 T20602 [0,1,0,0,0,0|1,0,0]=2 13 B9R1.35 Cc1cc(n[nH]1)C(O)=O T7476 [0,1,0,0,0,0|2,0,1]=4 14 B9R1.35 Cc1ncc([nH]1)[N+]([O-])=O T0638 [0,1,0,0,0,0|3,0,0]=4 15 B9R1.41 CC(=O)c1occc1O T32217 [0,1,0,0,0,0|1,0,0]=2 16 B9R1.41 NC(=O)c1[nH]cnc1N T1722 [0,1,0,0,0,0|2,0,0]=3 17 B9R1.41 NC(=O)c1[nH]cnc1O T19214 [0,1,0,0,0,0|2,0,0]=3 18 B9R1.41 NC(=O)c1nc[nH]c1N T1705 [0,1,0,0,0,0|2,0,1]=4 19 B7R0.4 C/C=C/C=C/C(O)=O T8019 [0,0,1,0,0,0|2,0,0]=3 20 B7R0.4 C/C=C/C=C/C([O-])=O T4807 [0,0,1,0,0,0|2,0,0]=3 21 B7R0.5 NC(CC=C)C(O)=O T25052 [0,0,1,0,0,0|1,0,2]=4 22 B7R0.5 N[C@@H](CC=C)C(O)=O T37190 [0,0,1,0,0,0|1,0,2]=4 23 B9R1.6 CC(=O)c1ccccc1 T7446 [0,0,0,0,0,1|1,0,0]=2 24 B9R1.6 CC(=O)c1cnccn1 T5596 [0,0,0,0,0,1|0,0,1]=2 25 B9R1.6 C[C@H](O)c1ccccc1 T4784 [0,0,0,0,0,1|1,0,2]=4 26 B9R1.6 NC(=N)c1ccccc1 T8362 [0,0,0,0,0,1|3,0,0]=4 27 B9R1.6 NC(=O)c1ccccc1 T6780 [0,0,0,0,0,1|2,0,0]=3 28 B9R1.6 NC(=O)c1ccccn1 T6942 [0,0,0,0,0,1|1,0,1]=3 29 B9R1.6 NC(=O)c1cccnc1 T0934 [0,0,0,0,0,1|1,0,1]=3 30 B9R1.6 NC(=O)c1ccncc1 T0552 [0,0,0,0,0,1|2,0,0]=3 31 B9R1.6 NC(=O)c1cnccn1 T1426 [0,0,0,0,0,1|1,0,1]=3 32 B9R1.6 NC(=S)c1ccncc1 T1365 [0,0,0,0,0,1|2,1,0]=4 33 B9R1.6 O=C(C1=NC=CC=C1)O T0879L [0,0,0,0,0,1|1,0,1]=3 34 B9R1.6 OC(=O)C1=CCCNC1 T7557 [0,0,0,0,0,1|1,0,2]=4 35 B9R1.6 OC(=O)C1=CCCNC1 TN1717 [0,0,0,0,0,1|1,0,2]=4 36 B9R1.6 OC(=O)c1ccccc1 T0833 [0,0,0,0,0,1|2,0,0]=3 37 B9R1.6 OC(=O)c1ccccn1 T4850 [0,0,0,0,0,1|1,0,1]=3 38 B9R1.6 OC(=O)c1cccnc1 T0879 [0,0,0,0,0,1|1,0,1]=3 39 B9R1.6 OC(=O)c1ccncc1 Fr13756 [0,0,0,0,0,1|2,0,0]=3 40 B9R1.6 OC(=O)c1cnccn1 T0569 [0,0,0,0,0,1|1,0,1]=3 41 B9R1.6 OP(=O)c1ccccc1 T20416 [0,0,0,0,0,1|3,0,0]=4 42 B9R1.6 [O-]C(=O)c1ccccc1 T8124 [0,0,0,0,0,1|2,0,0]=3 43 B9R1.6 [O-]C(=O)c1ccccn1 T4575 [0,0,0,0,0,1|1,0,1]=3 44 B9R1.13 C[C@@H](N)Cc1cnc[nH]1 T12630 [0,0,0,0,0,1|2,0,1]=4 45 B9R1.13 OC(=O)Cc1c[nH]cn1 T13735 [0,0,0,0,0,1|2,0,1]=4 46 B9R1.13 OC(=O)Cc1cnc[nH]1 T4753 [0,0,0,0,0,1|2,0,0]=3 47 B6R0.4 NC/C=C/C(O)=O T23414 [1,0,1,0,0,0|1,0,1]=4 48 B6R1.2 C[c-]1cccc1 T20558 [2,0,0,0,0,0|1,0,1]=4 49 B8R0.28 NC(=N)S/C=C\C(O)=O T23556 [0,1,1,0,0,0|2,0,0]=4 50 B8R1.1 Cc1ccc(C=O)o1 TCP2934 [1,1,0,0,0,0|1,0,0]=3 51 B8R1.1 Cc1ccc(C=O)s1 T19154 [1,1,0,0,0,0|1,0,0]=3 52 B8R1.8 NCCc1cnc[nH]1 T6534 [1,1,0,0,0,0|1,0,1]=4 53 B8R1.11 CSc1nccn1C T8612 [1,1,0,0,0,0|2,0,0]=4 54 B10R1.13 CC(=O)c1ccc(C)cc1 T19137 [0,1,0,0,0,1|1,0,0]=3 55 B10R1.13 CC(=O)c1ccc(O)cc1 T3750 [0,1,0,0,0,1|1,0,0]=3 56 B10R1.13 Cc1ccc(cc1)C(O)=O Fr14438 [0,1,0,0,0,1|2,0,0]=4 57 B10R1.13 NC(=O)c1ccc(N)nc1 T7545 [0,1,0,0,0,1|1,0,1]=4 58 B10R1.13 NC(=O)c1ccc(O)cc1 TN3041 [0,1,0,0,0,1|2,0,0]=4 59 B10R1.13 Nc1ccc(cc1)C(O)=O T1311 [0,1,0,0,0,1|2,0,0]=4 60 B10R1.13 Nc1ccc(cn1)C(O)=O T7919 [0,1,0,0,0,1|1,0,1]=4 61 B10R1.13 OC(=O)c1ccc(=O)[nH]c1 T4816 [0,1,0,0,0,1|1,0,0]=3 62 B10R1.13 OC(=O)c1ccc(=O)oc1 T7962 [0,1,0,0,0,1|2,0,0]=4 63 B10R1.13 OC(=O)c1ccc(O)cc1 T2989 [0,1,0,0,0,1|2,0,0]=4 64 B10R1.13 OC(=O)c1cnc(O)cn1 T10171 [0,1,0,0,0,1|1,0,1]=4 65 B10R1.15 C=CC(=O)c1ccccc1 T20607 [0,1,0,0,0,1|1,0,1]=4 66 B10R1.15 CCC(C1=CC=NC=C1)=O T20581 [0,1,0,0,0,1|1,0,0]=3 67 B10R1.15 CNC(=O)c1ccccc1 T12150 [0,1,0,0,0,1|1,0,0]=3 68 B10R1.15 CNC(=O)c1cccnc1 T5233 [0,1,0,0,0,1|0,0,1]=3 69 B10R1.15 COC(=O)C1=CCCNC1 T5805 [0,1,0,0,0,1|0,0,2]=4 70 B10R1.15 COC(=O)c1cccnc1 T5562 [0,1,0,0,0,1|0,0,1]=3 71 B10R1.15 COC(c1ncccc1)=O T22220 [0,1,0,0,0,1|0,0,1]=3 72 B10R1.15 NNC(=O)c1ccccn1 T1374 [0,1,0,0,0,1|1,0,1]=4 73 B10R1.15 NNC(=O)c1cccnc1 T0664 [0,1,0,0,0,1|1,0,1]=4 74 B10R1.15 NNC(=O)c1ccncc1 T0972 [0,1,0,0,0,1|2,0,0]=4 75 B10R1.15 O=CC(=O)c1ccccc1 T38465 [0,1,0,0,0,1|1,0,1]=4 76 B10R1.61 CC(=O)c1ccccc1C T36788 [0,1,0,0,0,1|1,0,0]=3 77 B10R1.61 CC(=O)c1ccccc1Cl T20449 [0,1,0,0,0,1|1,0,0]=3 78 B10R1.61 CC(=O)c1ccccc1O TCS1856 [0,1,0,0,0,1|1,0,0]=3 79 B10R1.61 Cc1ccccc1C(O)=O T8068 [0,1,0,0,0,1|2,0,0]=4 80 B10R1.61 NC(=O)c1ccccc1O T0004 [0,1,0,0,0,1|2,0,0]=4 81 B10R1.61 NC(=O)c1nccnc1O T7785 [0,1,0,0,0,1|1,0,1]=4 82 B10R1.61 OC(=O)c1ccccc1I T20881 [0,1,0,0,0,1|2,0,0]=4 83 B10R1.61 OC(=O)c1ccccc1O T0649 [0,1,0,0,0,1|2,0,0]=4 84 B10R1.61 OC(=O)c1ccccc1O T27597 [0,1,0,0,0,1|2,0,0]=4 85 B10R1.61 OC(=O)c1ncccc1O T5986 [0,1,0,0,0,1|1,0,1]=4 86 B10R1.61 OC(=O)c1ncccc1S T12929 [0,1,0,0,0,1|1,0,1]=4 87 B10R1.61 Oc1ccccc1C([O-])=O T0335 [0,1,0,0,0,1|2,0,0]=4 88 B10R1.61 Oc1ccccc1C([O-])=O T20668 [0,1,0,0,0,1|2,0,0]=4 89 B10R1.113 CC(=C)c1cccc(C)c1 T33400 [0,1,0,0,0,1|2,0,0]=4 90 B10R1.113 CC(=O)c1cccc(O)c1 T20389 [0,1,0,0,0,1|1,0,0]=3 91 B10R1.113 C[n+]1cccc(c1)C(N)=O T4853 [0,1,0,0,0,1|1,0,1]=4 92 B10R1.113 C[n+]1cccc(c1)C(O)=O T2927 [0,1,0,0,0,1|1,0,1]=4 93 B10R1.113 C[n+]1cccc(c1)C([O-])=O T2887 [0,1,0,0,0,1|1,0,1]=4 94 B10R1.113 Cc1cccc(c1)C(Cl)=O T7850 [0,1,0,0,0,1|2,0,0]=4 95 B10R1.113 Fc1cccc(c1)C(Cl)=O T21186 [0,1,0,0,0,1|2,0,0]=4 96 B10R1.113 NC(=O)c1ccc[n+]([O-])c1 T0617 [0,1,0,0,0,1|1,0,1]=4 97 B10R1.113 NC(=O)c1cccc(F)c1 T21178 [0,1,0,0,0,1|2,0,0]=4 98 B10R1.113 NC(=O)c1cccc(I)c1 T21211 [0,1,0,0,0,1|2,0,0]=4 99 B10R1.113 NC(=O)c1cccc(N)c1 T6329 [0,1,0,0,0,1|2,0,0]=4 100 B10R1.113 NC1CC(=CC=C1)C(O)=O T24080 [0,1,0,0,0,1|2,0,0]=4 101 B10R1.113 OC(=O)c1ccc[n+]([O-])c1 T0067 [0,1,0,0,0,1|1,0,1]=4 102 B10R1.113 OC(=O)c1cccc(O)c1 T4840 [0,1,0,0,0,1|2,0,0]=4 103 B10R1.113 Oc1cccc(c1)C([O-])=O T21204 [0,1,0,0,0,1|2,0,0]=4 104 B10R1.113 [O-]C(=O)c1cccc(I)c1 T30402 [0,1,0,0,0,1|2,0,0]=4 105 B10R1.64 Cn1cncc1CC(O)=O T13819 [0,1,0,0,0,1|2,0,0]=4 106 B10R1.64 Cn1cncc1CC(O)=O T13820 [0,1,0,0,0,1|2,0,0]=4 107 B10R1.11 CCCC(=O)c1cccs1 T20377 [0,2,0,0,0,0|1,0,0]=3 108 B10R1.31 OCc1ccc(o1)C(O)=O T5278 [0,2,0,0,0,0|2,0,0]=4 109 B10R1.59 CC(=O)c1cc(C)oc1C T20546 [0,2,0,0,0,0|2,0,0]=4 110 B8R1.4 Cc1cccc(O)c1 T33229 [0,0,1,1,0,0|2,0,0]=4 111 B8R1.4 Cc1cccc([O-])c1 T33983 [0,0,1,1,0,0|2,0,0]=4 112 B8R1.5 Cc1ncccc1O T5901 [0,0,1,1,0,0|2,0,0]=4 113 B8R1.5 Nc1ccccc1I T20285 [0,0,1,1,0,0|1,0,1]=4 114 B8R1.2 COc1cnccn1 TN6755 [1,0,0,0,0,1|1,0,1]=4 115 B8R1.2 O=Cc1ccccc1 TWO2659 [1,0,0,0,0,1|1,0,0]=3 116 B10R1.18 C1=NC=CC=C1CC(O)=O T19128 [0,0,0,0,0,2|1,0,1]=4 117 B10R1.18 CC(=O)Oc1ccccc1 T0650 [0,0,0,0,0,2|1,0,0]=3 118 B10R1.18 CC(=S)Nc1ccccc1 T20263 [0,0,0,0,0,2|1,1,0]=4 119 B10R1.18 OC(=O)Cc1cccnc1 T1366 [0,0,0,0,0,2|1,0,1]=4 120 B10R1.66 CC(=O)OCc1ccco1 T8088 [0,0,0,0,0,2|1,0,0]=3 121 B10R1.66 OC(=O)/C=C\c1cnc[nH]1 T10824 [0,0,0,0,0,2|2,0,0]=4 122 B10R1.66 OC(=O)CCc1ccc[nH]1 T21185 [0,0,0,0,0,2|1,0,0]=3