0 B15R2.2195 c1ccc(cc1)C#Cc2ccccc2 CHEBI:51579 [0,0,0,0,0,0|2,0,0]=2 1 B15R2.2195 c1ccc(cc1)CCc2ccccc2 CHEBI:34047 [0,0,0,0,0,0|2,0,0]=2 2 B15R2.2195 c1ccc(cc1)\C=C/c2ccccc2 CHEBI:36008 [0,0,0,0,0,0|2,0,0]=2 3 B15R2.2195 c1ccc(cc1)\C=C\c2ccccc2 CHEBI:26775 [0,0,0,0,0,0|2,0,0]=2 4 B15R2.2195 c1ccc(cc1)\C=C\c2ccccc2 CHEBI:36007 [0,0,0,0,0,0|2,0,0]=2 5 B15R2.2195 c1ccc(cc1)\N=N/c2ccccc2 CHEBI:58997 [0,0,0,0,0,0|2,0,0]=2 6 B15R2.2195 c1ccc(cc1)\N=N\c2ccccc2 CHEBI:190358 [0,0,0,0,0,0|2,0,0]=2 7 B15R2.2195 c1ccc(cc1)\N=N\c2ccccc2 CHEBI:58996 [0,0,0,0,0,0|2,0,0]=2 8 B15R2.2195 c1cnccc1SSc2ccncc2 CHEBI:41814 [0,0,0,0,0,0|2,0,0]=2 9 B16R2.88 CC(Cc1ccccc1)c2ccccc2 CHEBI:87382 [0,1,0,0,0,0|2,0,0]=3 10 B16R2.88 c1ccc(cc1)C(=O)Oc2ccccc2 CHEBI:86919 [0,1,0,0,0,0|1,1,0]=3 11 B16R2.88 c1ccc(cc1)\N=[N+](/c2ccccc2)\[O-] CHEBI:51868 [0,1,0,0,0,0|2,0,0]=3 12 B16R2.88 c1ccc(cc1)\N=[N+](\c2ccccc2)/[O-] CHEBI:51865 [0,1,0,0,0,0|2,0,0]=3 13 B16R2.88 c1ccc(cc1)\N=[N+](\c2ccccc2)/[O-] CHEBI:51866 [0,1,0,0,0,0|2,0,0]=3 14 B16R2.132 c1ccc(cc1)COc2ccc(cc2)O CHEBI:34380 [0,1,0,0,0,0|1,1,0]=3 15 B16R2.132 c1ccc(cc1)\C=C/c2ccc(cc2)O CHEBI:36666 [0,1,0,0,0,0|2,0,0]=3 16 B16R2.132 c1ccc(cc1)\C=C\c2ccc(cc2)O CHEBI:35101 [0,1,0,0,0,0|2,0,0]=3 17 B16R2.132 c1ccc(cc1)\C=C\c2ccc(cc2)O CHEBI:36664 [0,1,0,0,0,0|2,0,0]=3 18 B16R2.132 c1ccc(cc1)\N=N\c2ccc(cc2)N CHEBI:233869 [0,1,0,0,0,0|2,0,0]=3 19 B16R2.252 Cc1cccc([nH+]1)C#Cc2ccccc2 CHEBI:64160 [0,1,0,0,0,0|3,0,0]=4 20 B16R2.252 Cc1cccc(n1)C#Cc2ccccc2 CHEBI:64158 [0,1,0,0,0,0|3,0,0]=4 21 B16R2.252 Cc1cccc(n1)C#Cc2ccccc2 CHEBI:64159 [0,1,0,0,0,0|3,0,0]=4 22 B16R3.9 c1ccc2c(c1)ccc3c2cccc3 CHEBI:28851 [0,0,0,1,0,0|2,0,0]=3 23 B16R3.9 c1ccc2c(c1)cnc3c2cccc3 CHEBI:36421 [0,0,0,1,0,0|2,0,0]=3 24 B14R2.6 c1ccc(cc1)Cc2ccccc2 CHEBI:38884 [0,0,0,0,1,0|1,0,0]=2 25 B14R2.6 c1ccc(cc1)Nc2ccccc2 CHEBI:4640 [0,0,0,0,1,0|1,0,0]=2 26 B14R2.6 c1ccc(cc1)Oc2ccccc2 CHEBI:39258 [0,0,0,0,1,0|0,1,0]=2 27 B14R2.6 c1ccc(cc1)Sc2ccccc2 CHEBI:38959 [0,0,0,0,1,0|0,0,0]=1 28 B14R2.6 c1ccc(cc1)[SnH2]c2ccccc2 CHEBI:23838 [0,0,0,0,1,0|1,0,0]=2 29 B14R2.6 c1ccc(cc1)[Zn]c2ccccc2 CHEBI:51499 [0,0,0,0,1,0|1,0,0]=2 30 B16R2.2256 c1ccc(cc1)COCc2ccccc2 CHEBI:87411 [0,0,0,0,0,1|1,1,0]=3 31 B15R2.29 c1ccc(cc1)Nc2ccc(cc2)N CHEBI:59038 [0,1,0,0,1,0|1,0,0]=3 32 B15R2.29 c1ccc(cc1)Oc2ccc(cc2)Br CHEBI:77421 [0,1,0,0,1,0|0,1,0]=3 33 B15R2.29 c1ccc(cc1)Oc2ccc(cc2)O CHEBI:39264 [0,1,0,0,1,0|0,1,0]=3 34 B15R2.31 c1ccc(cc1)Oc2cccc(c2)O CHEBI:39263 [0,1,0,0,1,0|0,1,0]=3 35 B15R2.38 c1ccc(cc1)Oc2ccccc2O CHEBI:39261 [0,1,0,0,1,0|0,1,0]=3 36 B15R2.2226 c1ccc(cc1)C(=O)c2ccccc2 CHEBI:41308 [0,1,0,0,1,0|1,0,0]=3 37 B17R2.143 c1ccc(cc1)NC(=O)Nc2ccccc2 CHEBI:41320 [0,1,0,0,0,1|2,0,0]=4 38 B17R2.143 c1ccc(cc1)OC(=O)Oc2ccccc2 CHEBI:34722 [0,1,0,0,0,1|0,2,0]=4 39 B17R2.2342 c1ccc(cc1)C(=O)COc2ccccc2 CHEBI:52401 [0,1,0,0,0,1|1,1,0]=4 40 B17R2.2342 c1ccc(cc1)CCC(=O)c2ccccc2 CHEBI:71231 [0,1,0,0,0,1|2,0,0]=4 41 B17R2.2342 c1ccc(cc1)COC(=O)c2ccccc2 CHEBI:41237 [0,1,0,0,0,1|1,1,0]=4 42 B17R2.2342 c1ccc(cc1)\C=C/C(=O)c2ccccc2 CHEBI:48966 [0,1,0,0,0,1|2,0,0]=4 43 B17R2.2342 c1ccc(cc1)\C=C\C(=O)c2ccccc2 CHEBI:27618 [0,1,0,0,0,1|2,0,0]=4 44 B17R2.2342 c1ccc(cc1)\C=C\C(=O)c2ccccc2 CHEBI:48965 [0,1,0,0,0,1|2,0,0]=4 45 B17R2.3417 c1ccc(cc1)NC(=O)c2ccccc2I CHEBI:82052 [0,2,0,0,0,0|2,0,0]=4 46 B17R2.3417 c1ccc(cc1)NC(=O)c2ccccc2O CHEBI:239133 [0,2,0,0,0,0|2,0,0]=4 47 B17R2.3417 c1ccc(cc1)OC(=O)c2ccccc2O CHEBI:34918 [0,2,0,0,0,0|1,1,0]=4 48 B17R2.10205 c1ccc(cc1)C(=O)C(=O)c2ccccc2 CHEBI:51507 [0,2,0,0,0,0|2,0,0]=4 49 B17R2.10205 c1ccc(cc1)C(C(=O)c2ccccc2)O CHEBI:17682 [0,2,0,0,0,0|2,0,0]=4 50 B17R2.10205 c1ccc(cc1)C(C(c2ccccc2)O)O CHEBI:50013 [0,2,0,0,0,0|2,0,0]=4 51 B17R2.10205 c1ccc(cc1)[C@@H](C(=O)c2ccccc2)O CHEBI:51510 [0,2,0,0,0,0|2,0,0]=4 52 B17R2.10205 c1ccc(cc1)[C@H](C(=O)c2ccccc2)O CHEBI:51509 [0,2,0,0,0,0|2,0,0]=4 53 B17R2.10205 c1ccc(cc1)[C@H]([C@@H](c2ccccc2)O)O CHEBI:50014 [0,2,0,0,0,0|2,0,0]=4 54 B17R2.10205 c1ccc(cc1)[C@H]([C@H](c2ccccc2)O)O CHEBI:50015 [0,2,0,0,0,0|2,0,0]=4 55 B17R2.207 c1cc(ccc1N)\N=N\c2ccc(cc2)N CHEBI:53616 [0,2,0,0,0,0|2,0,0]=4 56 B17R2.207 c1cc(ccc1\C=C/c2ccc(cc2)O)O CHEBI:36013 [0,2,0,0,0,0|2,0,0]=4 57 B17R2.207 c1cc(ccc1\C=C\c2ccc(cc2)O)O CHEBI:34368 [0,2,0,0,0,0|2,0,0]=4 58 B17R2.207 c1cc(ccc1\C=C\c2ccc(cc2)O)O CHEBI:36012 [0,2,0,0,0,0|2,0,0]=4 59 B17R2.3212 c1ccc(cc1)CCc2cc(cc(c2)O)O CHEBI:4579 [0,2,0,0,0,0|2,0,0]=4 60 B17R2.3212 c1ccc(cc1)\C=C/c2cc(cc(c2)O)O CHEBI:36010 [0,2,0,0,0,0|2,0,0]=4 61 B17R2.3212 c1ccc(cc1)\C=C\c2cc(cc(c2)O)O CHEBI:17323 [0,2,0,0,0,0|2,0,0]=4 62 B17R2.3212 c1ccc(cc1)\C=C\c2cc(cc(c2)O)O CHEBI:36011 [0,2,0,0,0,0|2,0,0]=4 63 B15R3.3 c1ccc-2c(c1)Cc3c2cccc3 CHEBI:28266 [0,0,0,1,1,0|1,0,0]=3 64 B15R3.3 c1ccc2=NC3C=CC=CC3=c2c1 CHEBI:36425 [0,0,0,1,1,0|1,0,1]=4 65 B15R3.3 c1ccc2c(c1)-c3ccccc3[I+]2 CHEBI:77967 [0,0,0,1,1,0|1,0,0]=3 66 B15R3.3 c1ccc2c(c1)-c3ccccc3[I+]2 CHEBI:77986 [0,0,0,1,1,0|1,0,0]=3 67 B15R3.3 c1ccc2c(c1)C3=CC=CCC3=N2 CHEBI:36423 [0,0,0,1,1,0|1,0,1]=4 68 B15R3.3 c1ccc2c(c1)C3=CCC=CC3=N2 CHEBI:36422 [0,0,0,1,1,0|1,0,1]=4 69 B15R3.3 c1ccc2c(c1)C3C=CC=CC3=N2 CHEBI:36424 [0,0,0,1,1,0|1,0,1]=4 70 B15R3.3 c1ccc2c(c1)c3ccccc3[nH]2 CHEBI:27543 [0,0,0,1,1,0|1,0,0]=3 71 B15R3.3 c1ccc2c(c1)c3ccccc3o2 CHEBI:28145 [0,0,0,1,1,0|0,1,0]=3 72 B15R3.3 c1ccc2c(c1)c3ccccc3s2 CHEBI:23681 [0,0,0,1,1,0|0,0,0]=2 73 B15R3.3 c1ccc2c(c1)c3ccncc3[nH]2 CHEBI:109895 [0,0,0,1,1,0|2,0,0]=4 74 B17R3.1927 c1ccc(cc1)C2C(O2)c3ccccc3 CHEBI:50006 [0,0,0,1,0,1|1,1,0]=4 75 B17R3.1927 c1ccc(cc1)[C@@H]2[C@@H](O2)c3ccccc3 CHEBI:50004 [0,0,0,1,0,1|1,1,0]=4 76 B17R3.1927 c1ccc(cc1)[C@@H]2[C@H](O2)c3ccccc3 CHEBI:50008 [0,0,0,1,0,1|1,1,0]=4 77 B17R3.1927 c1ccc(cc1)[C@H]2[C@@H](O2)c3ccccc3 CHEBI:50009 [0,0,0,1,0,1|1,1,0]=4 78 B17R3.1830 c1ccc2c(c1)C=Cc3ccccc3N2 CHEBI:47802 [0,1,0,1,0,0|2,0,0]=4 79 B17R3.1830 c1ccc2c(c1)Cc3ccccc3C=C2 CHEBI:35642 [0,1,0,1,0,0|2,0,0]=4 80 B17R3.4465 Cc1cccc2c1ccc3c2cccc3 CHEBI:35860 [0,1,0,1,0,0|2,0,0]=4 81 B17R3.4465 c1ccc2c(c1)ccc3c2cccc3O CHEBI:27528 [0,1,0,1,0,0|2,0,0]=4 82 B17R3.54615 c1ccc2c(c1)c3ccccc3[nH]c2=O CHEBI:75292 [0,1,0,1,0,0|2,0,0]=4 83 B17R3.54615 c1ccc2c(c1)c3ccccc3oc2=O CHEBI:86511 [0,1,0,1,0,0|1,1,0]=4 84 B17R3.54615 c1ccc2c(c1)cc(c3c2cccc3)N CHEBI:50475 [0,1,0,1,0,0|2,0,0]=4 85 B17R3.54615 c1ccc2c(c1)cc(c3c2cccc3)O CHEBI:28820 [0,1,0,1,0,0|2,0,0]=4 86 B17R3.18998 c1ccc2c(c1)ccc3c2cc(cc3)O CHEBI:20184 [0,1,0,1,0,0|2,0,0]=4 87 B17R3.31 c1ccc2c(c1)ccc3c2ccc(c3)O CHEBI:19760 [0,1,0,1,0,0|2,0,0]=4 88 B17R3.50084 c1ccc2c(c1)ccc3c2c(ccc3)O CHEBI:20469 [0,1,0,1,0,0|2,0,0]=4 89 B13R2.3 c1ccc(cc1)c2ccccc2 CHEBI:17097 [0,0,0,0,2,0|0,0,0]=2 90 B13R2.3 c1ccc(cc1)c2ccncn2 CHEBI:90622 [0,0,0,0,2,0|2,0,0]=4 91 B13R2.3 c1ccnc(c1)c2ccccn2 CHEBI:30351 [0,0,0,0,2,0|2,0,0]=4 92 B13R2.3 c1cnccc1c2ccncc2 CHEBI:30985 [0,0,0,0,2,0|2,0,0]=4 93 B17R2.2382 c1ccc(cc1)C#CC#Cc2ccccc2 CHEBI:51588 [0,0,0,0,0,2|2,0,0]=4 94 B17R2.2382 c1ccc(cc1)CCNCc2ccccc2 CHEBI:52148 [0,0,0,0,0,2|2,0,0]=4 95 B17R2.2382 c1ccc(cc1)CC[NH2+]Cc2ccccc2 CHEBI:52149 [0,0,0,0,0,2|2,0,0]=4 96 B17R2.2382 c1ccc(cc1)CSSCc2ccccc2 CHEBI:72752 [0,0,0,0,0,2|0,0,0]=2 97 B17R2.2382 c1ccc(cc1)\C=C\C=C\c2ccccc2 CHEBI:51583 [0,0,0,0,0,2|2,0,0]=4