0 B8R1.8 c1c(nc[nH]1)CC=O CHEBI:27398 [1,0,0,0,0,0|2,0,1]=4 1 B10R1.66 c1c(nc[nH]1)\C=C/C(=O)O CHEBI:30818 [0,1,0,0,0,0|2,0,0]=3 2 B10R1.66 c1c(nc[nH]1)\C=C/C(=O)[O-] CHEBI:30819 [0,1,0,0,0,0|2,0,0]=3 3 B10R1.66 c1c(nc[nH]1)\C=C\C(=O)O CHEBI:27248 [0,1,0,0,0,0|2,0,0]=3 4 B10R1.66 c1c(nc[nH]1)\C=C\C(=O)O CHEBI:30817 [0,1,0,0,0,0|2,0,0]=3 5 B10R1.66 c1c(nc[nH]1)\C=C\C(=O)[O-] CHEBI:17771 [0,1,0,0,0,0|2,0,0]=3 6 B10R1.66 c1c(nc[nH]1)\C=C\C(=O)[O-] CHEBI:27247 [0,1,0,0,0,0|2,0,0]=3 7 B10R2.7 C1C=CC2=CC=CC2=C1 CHEBI:33056 [0,0,0,1,0,0|2,0,1]=4 8 B10R2.7 C1C=CC=C2C1=CC=C2 CHEBI:33055 [0,0,0,1,0,0|2,0,0]=3 9 B10R2.7 C1C=CC=C2C1=NC=N2 CHEBI:36623 [0,0,0,1,0,0|3,0,0]=4 10 B10R2.7 c1cc2c(nc1)nc[nH]2 CHEBI:59952 [0,0,0,1,0,0|3,0,0]=4 11 B10R2.7 c1cc2c(nc1)nco2 CHEBI:38581 [0,0,0,1,0,0|2,0,0]=3 12 B10R2.7 c1ccc2=CCC=c2c1 CHEBI:33054 [0,0,0,1,0,0|2,0,1]=4 13 B10R2.7 c1ccc2c(c1)C=C[CH]2 CHEBI:33053 [0,0,0,1,0,0|2,0,0]=3 14 B10R2.7 c1ccc2c(c1)C=C[C]2 CHEBI:33052 [0,0,0,1,0,0|2,0,0]=3 15 B10R2.7 c1ccc2c(c1)CC=C2 CHEBI:41921 [0,0,0,1,0,0|2,0,0]=3 16 B10R2.7 c1ccc2c(c1)CC=N2 CHEBI:35579 [0,0,0,1,0,0|2,0,1]=4 17 B10R2.7 c1ccc2c(c1)CCO2 CHEBI:87607 [0,0,0,1,0,0|1,0,2]=4 18 B10R2.7 c1ccc2c(c1)CN=C2 CHEBI:33178 [0,0,0,1,0,0|3,0,0]=4 19 B10R2.7 c1ccc2c(c1)COO2 CHEBI:38734 [0,0,0,1,0,0|2,0,1]=4 20 B10R2.7 c1ccc2c(c1)OCO2 CHEBI:38732 [0,0,0,1,0,0|2,0,1]=4 21 B10R2.7 c1ccc2c(c1)[n-]cn2 CHEBI:33173 [0,0,0,1,0,0|3,0,0]=4 22 B10R2.7 c1ccc2c(c1)[nH]cn2 CHEBI:41275 [0,0,0,1,0,0|3,0,0]=4 23 B10R2.7 c1ccc2c(c1)c[nH]n2 CHEBI:36670 [0,0,0,1,0,0|3,0,0]=4 24 B10R2.7 c1ccc2c(c1)cc[nH]2 CHEBI:16881 [0,0,0,1,0,0|2,0,0]=3 25 B10R2.7 c1ccc2c(c1)cco2 CHEBI:35260 [0,0,0,1,0,0|1,0,0]=2 26 B10R2.7 c1ccc2c(c1)ccs2 CHEBI:35858 [0,0,0,1,0,0|1,1,0]=3 27 B10R2.7 c1ccc2c(c1)cn[nH]2 CHEBI:36669 [0,0,0,1,0,0|3,0,0]=4 28 B10R2.7 c1ccc2c(c1)cno2 CHEBI:51554 [0,0,0,1,0,0|2,0,0]=3 29 B10R2.7 c1ccc2c(c1)con2 CHEBI:51555 [0,0,0,1,0,0|3,0,0]=4 30 B10R2.7 c1ccc2c(c1)nco2 CHEBI:38814 [0,0,0,1,0,0|2,0,0]=3 31 B10R2.7 c1ccc2c(c1)ncs2 CHEBI:45993 [0,0,0,1,0,0|2,1,0]=4 32 B10R2.7 c1ccc2c[nH]cc2c1 CHEBI:33179 [0,0,0,1,0,0|3,0,0]=4 33 B10R2.7 c1ccc2cocc2c1 CHEBI:35261 [0,0,0,1,0,0|3,0,0]=4 34 B10R2.7 c1ccc2cscc2c1 CHEBI:36953 [0,0,0,1,0,0|3,0,0]=4 35 B10R2.7 c1ccn2cccc2c1 CHEBI:35583 [0,0,0,1,0,0|2,0,0]=3 36 B10R1.17 c1ccc(cc1)CNC=O CHEBI:41117 [0,0,0,0,0,1|2,0,1]=4 37 B10R1.17 c1ccc(cc1)\C=C/CO CHEBI:33226 [0,0,0,0,0,1|1,0,2]=4 38 B10R1.17 c1ccc(cc1)\C=C\C=O CHEBI:16731 [0,0,0,0,0,1|1,0,0]=2 39 B10R1.17 c1ccc(cc1)\C=C\CO CHEBI:17177 [0,0,0,0,0,1|1,0,2]=4 40 B10R1.17 c1ccc(cc1)\C=C\CO CHEBI:33227 [0,0,0,0,0,1|1,0,2]=4 41 B7R0.1 CC\C=C\C=C\C=C CHEBI:77504 [1,0,1,0,0,0|1,0,1]=4 42 B7R0.1 CC\C=C\C=C\C=O CHEBI:132837 [1,0,1,0,0,0|0,0,2]=4 43 B7R1.1 c1cc([nH]c1)C=O CHEBI:59978 [2,0,0,0,0,0|1,0,0]=3 44 B7R1.1 c1cc(oc1)C=O CHEBI:34768 [2,0,0,0,0,0|0,0,0]=2 45 B7R1.1 c1cc(oc1)CO CHEBI:207496 [2,0,0,0,0,0|0,0,2]=4 46 B7R1.1 c1cc(oc1)CO CHEBI:53371 [2,0,0,0,0,0|0,0,2]=4 47 B7R1.1 c1cc(sc1)C=O CHEBI:87301 [2,0,0,0,0,0|0,1,0]=3 48 B7R1.1 c1cocc1C=O CHEBI:87609 [2,0,0,0,0,0|2,0,0]=4 49 B7R1.1 c1cscc1C=O CHEBI:87611 [2,0,0,0,0,0|2,0,0]=4 50 B9R0.18 C\C(=C/C=C/O)\C=C\C=O CHEBI:67191 [0,1,1,0,0,0|1,0,0]=3 51 B9R0.48 C(=C/C(=O)O)/C(=C\C=O)/O CHEBI:18301 [0,1,1,0,0,0|1,0,0]=3 52 B9R0.48 C(=C/C(=O)[O-])/C(=C\C=O)/O CHEBI:58434 [0,1,1,0,0,0|1,0,0]=3 53 B9R0.48 C(=C\C(=O)O)/C(=C/C=O)/O CHEBI:67103 [0,1,1,0,0,0|1,0,0]=3 54 B9R0.48 C(=C\C(=O)[O-])/C(=C/C=O)/O CHEBI:66947 [0,1,1,0,0,0|1,0,0]=3 55 B9R0.46 C\C(=C/C=C/CC=O)\CO CHEBI:51922 [0,1,1,0,0,0|0,0,2]=4 56 B9R1.13 c1cc(sc1)CC(=O)O CHEBI:45807 [1,1,0,0,0,0|0,1,1]=4 57 B9R1.13 c1cc(sc1)CC(=O)[O-] CHEBI:32403 [1,1,0,0,0,0|0,1,1]=4 58 B11R1.1 c1cc(ccc1\C=C\C=O)O CHEBI:28353 [0,1,0,0,0,1|1,0,0]=3 59 B11R1.91 CC(=O)\C=C/c1ccccc1 CHEBI:78400 [0,1,0,0,0,1|1,0,0]=3 60 B11R1.91 CC(=O)\C=C\c1ccccc1 CHEBI:217301 [0,1,0,0,0,1|1,0,0]=3 61 B11R1.91 CC(=O)\C=C\c1ccccc1 CHEBI:78399 [0,1,0,0,0,1|1,0,0]=3 62 B11R1.91 c1ccc(cc1)\C=C/C(=O)N CHEBI:76321 [0,1,0,0,0,1|1,0,0]=3 63 B11R1.91 c1ccc(cc1)\C=C/C(=O)O CHEBI:35699 [0,1,0,0,0,1|1,0,0]=3 64 B11R1.91 c1ccc(cc1)\C=C/C(=O)[O-] CHEBI:35700 [0,1,0,0,0,1|1,0,0]=3 65 B11R1.91 c1ccc(cc1)\C=C\C(=O)N CHEBI:23246 [0,1,0,0,0,1|1,0,0]=3 66 B11R1.91 c1ccc(cc1)\C=C\C(=O)N CHEBI:76320 [0,1,0,0,0,1|1,0,0]=3 67 B11R1.91 c1ccc(cc1)\C=C\C(=O)O CHEBI:27386 [0,1,0,0,0,1|1,0,0]=3 68 B11R1.91 c1ccc(cc1)\C=C\C(=O)O CHEBI:35697 [0,1,0,0,0,1|1,0,0]=3 69 B11R1.91 c1ccc(cc1)\C=C\C(=O)[O-] CHEBI:15669 [0,1,0,0,0,1|1,0,0]=3 70 B11R1.91 c1ccc(cc1)\C=C\C(=O)[O-] CHEBI:23248 [0,1,0,0,0,1|1,0,0]=3 71 B9R1.2 COc1cccc(c1)O CHEBI:52678 [0,0,1,1,0,0|2,0,0]=4 72 B9R1.2 Cc1cccc(c1)C=O CHEBI:28476 [0,0,1,1,0,0|1,0,0]=3 73 B9R1.2 c1cc(cc(c1)O)C=O CHEBI:16207 [0,0,1,1,0,0|0,0,0]=2 74 B9R1.2 c1cc(cc(c1)O)CO CHEBI:17069 [0,0,1,1,0,0|0,0,2]=4 75 B9R1.2 c1cc(cc(c1)O)NO CHEBI:50446 [0,0,1,1,0,0|1,0,1]=4 76 B9R1.15 c1ccc(c(c1)C=N)O CHEBI:55426 [0,0,1,1,0,0|2,0,0]=4 77 B9R1.15 c1ccc(c(c1)C=O)O CHEBI:16008 [0,0,1,1,0,0|2,0,0]=4 78 B9R1.69 C1=CC(=O)C(=CC1=O)O CHEBI:18400 [0,0,1,1,0,0|1,0,1]=4 79 B9R1.69 C1=CC(=O)C(=CC1=O)[O-] CHEBI:58474 [0,0,1,1,0,0|1,0,1]=4 80 B9R1.69 Cc1cc(ccc1N)O CHEBI:55546 [0,0,1,1,0,0|1,0,1]=4 81 B9R1.69 Cc1cc(ccc1O)O CHEBI:133842 [0,0,1,1,0,0|0,0,2]=4 82 B9R1.69 Cc1ccc(cc1C)O CHEBI:39839 [0,0,1,1,0,0|1,0,1]=4 83 B9R1.69 c1cc(c(cc1O)Cl)O CHEBI:27675 [0,0,1,1,0,0|1,0,1]=4 84 B9R1.69 c1cc(c(cc1O)N)O CHEBI:13769 [0,0,1,1,0,0|1,0,1]=4 85 B9R1.69 c1cc(c(cc1O)O)O CHEBI:16971 [0,0,1,1,0,0|1,0,1]=4 86 B9R1.1 C=Cc1ccc(cc1)O CHEBI:1883 [0,0,1,1,0,0|1,0,1]=4 87 B9R1.1 COc1ccc(cc1)Br CHEBI:47257 [0,0,1,1,0,0|1,0,1]=4 88 B9R2.3 C1=CC2=CC=CC2=C1 CHEBI:33074 [1,0,0,1,0,0|1,0,0]=3 89 B9R2.3 c1cc2n(c1)C=CC2 CHEBI:36653 [1,0,0,1,0,0|1,0,1]=4 90 B9R2.3 c1cc2n(c1)CC=C2 CHEBI:36673 [1,0,0,1,0,0|1,0,1]=4 91 B11R2.1 c1ccc2c(c1)C(=O)C=N2 CHEBI:51629 [0,0,0,1,0,1|2,0,0]=4 92 B11R2.20 C1C=CC=C2N1C=CC=C2 CHEBI:36618 [0,0,0,1,0,1|2,0,0]=4 93 B11R2.20 C1C=CN2C=CC=CC2=C1 CHEBI:36645 [0,0,0,1,0,1|2,0,0]=4 94 B11R2.20 c1cc2c(cccn2)nc1 CHEBI:36625 [0,0,0,1,0,1|2,0,0]=4 95 B11R2.20 c1cc2cccnc2nc1 CHEBI:36628 [0,0,0,1,0,1|2,0,0]=4 96 B11R2.20 c1cc2ccncc2nc1 CHEBI:36626 [0,0,0,1,0,1|2,0,0]=4 97 B11R2.20 c1cc2cnccc2nc1 CHEBI:36627 [0,0,0,1,0,1|2,0,0]=4 98 B11R2.20 c1cc[n+]2ccccc2c1 CHEBI:36646 [0,0,0,1,0,1|2,0,0]=4 99 B11R2.20 c1ccc2=COCC=c2c1 CHEBI:36116 [0,0,0,1,0,1|1,0,1]=4 100 B11R2.20 c1ccc2c(c1)C=CCO2 CHEBI:35601 [0,0,0,1,0,1|1,0,0]=3 101 B11R2.20 c1ccc2c(c1)CC=CC2 CHEBI:38143 [0,0,0,1,0,1|2,0,0]=4 102 B11R2.20 c1ccc2c(c1)CC=CO2 CHEBI:35603 [0,0,0,1,0,1|1,0,0]=3 103 B11R2.20 c1ccc2c(c1)CCC=C2 CHEBI:38142 [0,0,0,1,0,1|2,0,0]=4 104 B11R2.20 c1ccc2c(c1)COC=C2 CHEBI:36115 [0,0,0,1,0,1|1,0,0]=3 105 B11R2.20 c1ccc2c(c1)ccc[o+]2 CHEBI:36114 [0,0,0,1,0,1|1,0,1]=4 106 B11R2.20 c1ccc2c(c1)cccn2 CHEBI:17362 [0,0,0,1,0,1|2,0,0]=4 107 B11R2.20 c1ccc2c(c1)ccnn2 CHEBI:36617 [0,0,0,1,0,1|2,0,0]=4 108 B11R2.20 c1ccc2c(c1)cncn2 CHEBI:36621 [0,0,0,1,0,1|2,0,0]=4 109 B11R2.20 c1ccc2c(c1)nccn2 CHEBI:36616 [0,0,0,1,0,1|2,0,0]=4 110 B11R2.20 c1ccc2c[o+]ccc2c1 CHEBI:36119 [0,0,0,1,0,1|1,0,1]=4 111 B11R2.20 c1ccc2ccccc2c1 CHEBI:16482 [0,0,0,1,0,1|2,0,0]=4 112 B11R2.20 c1ccc2cnccc2c1 CHEBI:16092 [0,0,0,1,0,1|2,0,0]=4 113 B11R2.2 C1=CC(=C2C=CC=C2)C=C1 CHEBI:51994 [0,1,0,1,0,0|2,0,0]=4 114 B11R2.2 c1cc(sc1)c2cccs2 CHEBI:36821 [0,1,0,1,0,0|0,2,0]=4 115 B11R2.106 C1=CC(=O)C2=CC=NC2=C1 CHEBI:51631 [0,1,0,1,0,0|1,0,0]=3 116 B11R2.106 C1=CC(=O)C2=NC=CC2=C1 CHEBI:51634 [0,1,0,1,0,0|2,0,0]=4 117 B11R2.106 c1c[nH]c(=O)n2c1ncc2 CHEBI:29147 [0,1,0,1,0,0|2,0,0]=4 118 B11R2.106 c1cc2c(cc[nH]2)c(c1)O CHEBI:24702 [0,1,0,1,0,0|1,0,1]=4 119 B11R2.106 c1cc2cc[nH]c2c(c1)N CHEBI:33068 [0,1,0,1,0,0|2,0,0]=4 120 B11R2.10 Cc1cc2ccccc2[nH]1 CHEBI:49402 [0,1,0,1,0,0|2,0,0]=4 121 B11R2.10 Cc1nc2ccccc2o1 CHEBI:51603 [0,1,0,1,0,0|2,0,0]=4 122 B11R2.10 c1cc2c([nH]c(=O)o2)nc1 CHEBI:38580 [0,1,0,1,0,0|2,0,0]=4 123 B11R2.10 c1ccc2=NC(=O)C=c2c1 CHEBI:51630 [0,1,0,1,0,0|2,0,0]=4 124 B11R2.10 c1ccc2c(c1)cc([nH]2)N CHEBI:33066 [0,1,0,1,0,0|2,0,0]=4 125 B11R2.18 c1ccc-2cccc2cc1 CHEBI:31249 [0,1,0,1,0,0|2,0,0]=4 126 B11R2.36 C1=CC(=O)C=C2C1=CC=N2 CHEBI:51633 [0,1,0,1,0,0|2,0,0]=4 127 B11R2.36 C1=CC2=NC=CC2=CC1=O CHEBI:51632 [0,1,0,1,0,0|1,0,0]=3 128 B11R2.36 c1cc2c(cc[nH]2)cc1F CHEBI:72818 [0,1,0,1,0,0|2,0,0]=4 129 B11R2.36 c1cc2c(cc[nH]2)cc1N CHEBI:33067 [0,1,0,1,0,0|2,0,0]=4 130 B11R2.36 c1cc2c(cc[nH]2)cc1O CHEBI:89649 [0,1,0,1,0,0|1,0,1]=4