0 B14R2.112 CCOc1ccc2ccccc2c1 B23327 [0,0,0,0,0,0|0,0,0]=0 1 B14R2.112 c1ccc2cc(ccc2c1)CC#N L09384 [0,0,0,0,0,0|2,0,1]=3 2 B14R2.112 c1ccc2cc(ccc2c1)N=C=O H51076 [0,0,0,0,0,0|2,0,1]=3 3 B13R2.57 C=Cc1ccc2ccccc2c1 A12470 [1,0,0,0,0,0|0,0,2]=3 4 B13R2.57 COc1ccc2c(c1)cccn2 A11736 [1,0,0,0,0,0|1,0,0]=2 5 B13R2.57 COc1ccc2c(c1)nccn2 H63396 [1,0,0,0,0,0|2,0,0]=3 6 B13R2.57 COc1ccc2ccccc2c1 A17650 [1,0,0,0,0,0|0,0,0]=1 7 B13R2.57 CSc1ccc2ccccc2c1 B22368 [1,0,0,0,0,0|0,1,0]=2 8 B13R2.57 c1cc2cc(ccc2nc1)CN H66548 [1,0,0,0,0,0|2,0,0]=3 9 B13R2.57 c1ccc2c(c1)cc(cn2)C=O L13815 [1,0,0,0,0,0|2,0,1]=4 10 B13R2.57 c1ccc2c(c1)ccc(n2)C#N L19427 [1,0,0,0,0,0|2,0,1]=4 11 B13R2.57 c1ccc2c(c1)ccc(n2)C=O L20202 [1,0,0,0,0,0|2,0,1]=4 12 B13R2.57 c1ccc2c(c1)ccc(n2)CCl A14102 [1,0,0,0,0,0|2,0,0]=3 13 B13R2.57 c1ccc2c(c1)ccc(n2)NN H50700 [1,0,0,0,0,0|3,0,0]=4 14 B13R2.57 c1ccc2cc(ccc2c1)C#N L03704 [1,0,0,0,0,0|1,0,1]=3 15 B13R2.57 c1ccc2cc(ccc2c1)C=O B25157 [1,0,0,0,0,0|1,0,1]=3 16 B13R2.57 c1ccc2cc(ccc2c1)CBr B24568 [1,0,0,0,0,0|1,0,0]=2 17 B13R2.57 c1ccc2cc(ccc2c1)CCl H50242 [1,0,0,0,0,0|1,0,0]=2 18 B13R2.57 c1ccc2cnc(cc2c1)C#N L19426 [1,0,0,0,0,0|2,0,1]=4 19 B15R2.352 c1ccc2cc(ccc2c1)OCCO A11636 [0,1,0,0,0,0|0,0,0]=1 20 B15R2.1282 CCOc1ccc2ccc(=O)oc2c1 L14116 [0,1,0,0,0,0|1,0,0]=2 21 B15R2.1601 COC(=O)c1cc2ccccc2cn1 B20181 [0,1,0,0,0,0|3,0,0]=4 22 B15R2.1601 COC(=O)c1ccc2ccccc2c1 L09973 [0,1,0,0,0,0|2,0,0]=3 23 B15R2.1601 c1ccc2cc(ccc2c1)C(=O)CBr B23960 [0,1,0,0,0,0|2,0,0]=3 24 B15R2.1601 c1ccc2cc(ccc2c1)C(=O)NN L08038 [0,1,0,0,0,0|3,0,0]=4 25 B15R2.1668 CC(=O)Oc1ccc2ccccc2c1 A18487 [0,1,0,0,0,0|0,0,1]=2 26 B15R2.1668 c1ccc2cc(ccc2c1)CC(=O)O A13528 [0,1,0,0,0,0|2,0,1]=4 27 B15R2.10252 CCOc1ccc2cc(ccc2c1)Br H50568 [0,1,0,0,0,0|0,0,0]=1 28 B13R1.42 CCOC(=O)C#Cc1ccccc1 L00603 [0,0,1,0,0,0|1,0,2]=4 29 B13R1.42 CCOC(=O)CCc1ccccc1 A13055 [0,0,1,0,0,0|1,0,2]=4 30 B13R1.42 CCOC(=O)CNc1ccccc1 B22282 [0,0,1,0,0,0|2,0,1]=4 31 B13R1.42 CCOC(=O)COc1ccccc1 A14156 [0,0,1,0,0,0|2,0,1]=4 32 B13R1.42 CCOC(=O)CSc1ccccc1 A18664 [0,0,1,0,0,0|2,0,1]=4 33 B13R1.42 CCOC(=O)\C=C\c1ccccc1 A12906 [0,0,1,0,0,0|1,0,0]=2 34 B13R1.42 CCOC(=O)\C=C\c1cccnc1 H33964 [0,0,1,0,0,0|2,0,0]=3 35 B13R1.470 CCOC(=O)Cc1ccccc1Br H50630 [0,0,1,0,0,0|2,0,1]=4 36 B13R1.470 CCOC(=O)Cc1ccccc1C A11955 [0,0,1,0,0,0|1,0,2]=4 37 B13R1.470 CCOC(=O)Cc1ccccc1F L19999 [0,0,1,0,0,0|2,0,1]=4 38 B13R2.1 c1ccc2c(c1)c(c[nH]2)CCN A11030 [0,0,0,0,1,0|3,0,0]=4 39 B13R2.1 c1ccc2c(c1)c(c[nH]2)CCN A11116 [0,0,0,0,1,0|3,0,0]=4 40 B13R2.1 c1ccc2c(c1)c(c[nH]2)CCO L02555 [0,0,0,0,1,0|3,0,0]=4 41 B12R1.27 COC(=O)\C=C\c1ccccc1 A15975 [1,0,1,0,0,0|1,0,0]=3 42 B12R1.71 COc1ccc(cc1)\C=C\C#N L00776 [1,0,1,0,0,0|1,0,1]=4 43 B12R1.71 COc1ccc(cc1)\C=C\C=O A12839 [1,0,1,0,0,0|1,0,0]=3 44 B12R1.32 CCOC(=O)Cc1ccccc1 A19356 [1,0,1,0,0,0|1,0,1]=4 45 B12R1.32 CCOC(=O)Nc1ccccc1 L05027 [1,0,1,0,0,0|2,0,0]=4 46 B12R2.24 Cc1cc2ccccc2nc1 A13109 [2,0,0,0,0,0|1,0,0]=3 47 B12R2.24 Cc1ccc2c(c1)cccn2 B21892 [2,0,0,0,0,0|1,0,0]=3 48 B12R2.24 Cc1ccc2c(c1)nccn2 L11090 [2,0,0,0,0,0|2,0,0]=4 49 B12R2.24 Cc1ccc2ccccc2c1 L02459 [2,0,0,0,0,0|0,0,0]=2 50 B12R2.24 Cc1ccc2ccccc2n1 A13412 [2,0,0,0,0,0|1,0,0]=3 51 B12R2.24 Cc1ccc2cccnc2c1 42475 [2,0,0,0,0,0|1,0,0]=3 52 B12R2.24 Cc1ccc2cccnc2n1 H34032 [2,0,0,0,0,0|2,0,0]=4 53 B12R2.24 Cc1cnc2ccccc2n1 A15895 [2,0,0,0,0,0|2,0,0]=4 54 B12R2.24 c1cc(cc2c1ccnc2)O L17067 [2,0,0,0,0,0|1,0,0]=3 55 B12R2.24 c1cc2cc(ccc2nc1)Br H55111 [2,0,0,0,0,0|2,0,0]=4 56 B12R2.24 c1cc2cc(ccc2nc1)Cl L20164 [2,0,0,0,0,0|2,0,0]=4 57 B12R2.24 c1cc2cc(ccc2nc1)F H35900 [2,0,0,0,0,0|2,0,0]=4 58 B12R2.24 c1cc2cc(ccc2nc1)N L13819 [2,0,0,0,0,0|2,0,0]=4 59 B12R2.24 c1cc2ccc(cc2nc1)Br H63987 [2,0,0,0,0,0|2,0,0]=4 60 B12R2.24 c1ccc2c(c1)cc(cn2)Br A14573 [2,0,0,0,0,0|2,0,0]=4 61 B12R2.24 c1ccc2c(c1)cc(cn2)N A16592 [2,0,0,0,0,0|2,0,0]=4 62 B12R2.24 c1ccc2c(c1)cc(cn2)[Zn+] H58426 [2,0,0,0,0,0|2,0,0]=4 63 B12R2.24 c1ccc2c(c1)ccc(=O)o2 A15336 [2,0,0,0,0,0|1,0,1]=4 64 B12R2.24 c1ccc2c(c1)ccc(n2)Br H27302 [2,0,0,0,0,0|2,0,0]=4 65 B12R2.24 c1ccc2c(c1)ccc(n2)Cl B23443 [2,0,0,0,0,0|2,0,0]=4 66 B12R2.24 c1ccc2c(c1)ccc(n2)O B23064 [2,0,0,0,0,0|1,0,0]=3 67 B12R2.24 c1ccc2c(c1)ccc(n2)S H55749 [2,0,0,0,0,0|1,1,0]=4 68 B12R2.24 c1ccc2c[n+](ccc2c1)[O-] A19738 [2,0,0,0,0,0|1,0,1]=4 69 B12R2.24 c1ccc2c[n+](ccc2c1)[O-] L14794 [2,0,0,0,0,0|1,0,1]=4 70 B12R2.24 c1ccc2cc(ccc2c1)Br A15300 [2,0,0,0,0,0|1,0,0]=3 71 B12R2.24 c1ccc2cc(ccc2c1)O A14564 [2,0,0,0,0,0|0,0,0]=2 72 B12R2.24 c1ccc2cc(ccc2c1)[Mg+] H51160 [2,0,0,0,0,0|1,0,0]=3 73 B12R2.24 c1ccc2cnc(cc2c1)O L19428 [2,0,0,0,0,0|1,0,0]=3 74 B14R1.29 CCOC(=O)CC(=O)c1ccccc1 L05030 [0,1,1,0,0,0|1,0,1]=4 75 B14R1.60 CCOC(=O)C(=O)Nc1ccccc1 B23285 [0,1,1,0,0,0|2,0,0]=4 76 B14R1.156 CCCOC(=O)\C=C\c1ccccc1 L07871 [0,1,1,0,0,0|1,0,0]=3 77 B14R1.502 CCOC(=O)\C=C\c1ccc(cc1)Br H27544 [0,1,1,0,0,0|1,0,0]=3 78 B14R1.502 CCOC(=O)\C=C\c1ccc(cc1)N L04464 [0,1,1,0,0,0|1,0,0]=3 79 B14R1.598 CCOC(=O)\C=C\c1cccnc1Cl H50050 [0,1,1,0,0,0|2,0,0]=4 80 B14R1.598 CCOC(=O)\C=C\c1cccnc1N H50018 [0,1,1,0,0,0|2,0,0]=4 81 B14R1.598 CCOC(=O)\C=C\c1cnccc1N H50037 [0,1,1,0,0,0|2,0,0]=4 82 B14R1.818 CC(C)OC(=O)\C=C\c1ccccc1 L07824 [0,1,1,0,0,0|1,0,0]=3 83 B14R1.142 CCOc1ccc(cc1)\C=C\C(=O)O L06324 [0,1,1,0,0,0|1,0,0]=3 84 B14R1.468 CCOc1cccc(c1)\C=C\C(=O)O L08607 [0,1,1,0,0,0|1,0,0]=3 85 B14R2.92 COc1ccc2ccccc2c1Br A18926 [1,1,0,0,0,0|0,0,0]=2 86 B14R2.92 c1ccc2c(c1)ccc(c2Br)CBr H50240 [1,1,0,0,0,0|1,0,0]=3 87 B14R2.92 c1ccc2c(c1)ccc(c2O)N=O A11980 [1,1,0,0,0,0|2,0,0]=4 88 B14R2.134 COc1ccc2ccc(=O)oc2c1 A15441 [1,1,0,0,0,0|1,0,0]=3 89 B14R2.142 COc1cc2c(cccc2Br)nc1 H54919 [1,1,0,0,0,0|1,0,0]=3 90 B14R2.781 B(c1ccc2ccccc2c1)(O)O B24157 [1,1,0,0,0,0|2,0,0]=4 91 B14R2.781 CC(=O)c1cc2ccccc2nc1 H33206 [1,1,0,0,0,0|1,0,1]=4 92 B14R2.781 CC(=O)c1ccc2ccccc2c1 A14793 [1,1,0,0,0,0|0,0,1]=3 93 B14R2.781 CC(C)c1ccc2ccccc2c1 A15153 [1,1,0,0,0,0|0,0,0]=2 94 B14R2.781 CC(c1ccc2ccccc2c1)O L05108 [1,1,0,0,0,0|0,0,0]=2 95 B14R2.781 C[C@@H](c1ccc2ccccc2c1)N L17024 [1,1,0,0,0,0|0,0,0]=2 96 B14R2.781 C[C@H](c1ccc2ccccc2c1)N L17023 [1,1,0,0,0,0|0,0,0]=2 97 B14R2.781 c1ccc2cc(ccc2c1)C(=O)Cl A14046 [1,1,0,0,0,0|1,0,1]=4 98 B14R2.781 c1ccc2cc(ccc2c1)C(=O)N L08391 [1,1,0,0,0,0|1,0,1]=4 99 B14R2.781 c1ccc2cc(ccc2c1)C(=O)O L05102 [1,1,0,0,0,0|1,0,1]=4 100 B14R2.781 c1ccc2cc(ccc2c1)C(=O)[O-] 38590 [1,1,0,0,0,0|1,0,1]=4 101 B14R2.781 c1ccc2cc(ccc2c1)C(=O)[O-] 38593 [1,1,0,0,0,0|1,0,1]=4 102 B14R2.781 c1ccc2cc(ccc2c1)C(=O)[O-] 38609 [1,1,0,0,0,0|1,0,1]=4 103 B14R2.781 c1ccc2cc(ccc2c1)C(=O)[O-] 39455 [1,1,0,0,0,0|1,0,1]=4 104 B14R2.781 c1ccc2cc(ccc2c1)C(=O)[O-] 39554 [1,1,0,0,0,0|1,0,1]=4 105 B14R2.781 c1ccc2cc(ccc2c1)C(=O)[O-] 39568 [1,1,0,0,0,0|1,0,1]=4 106 B14R2.781 c1ccc2cc(ccc2c1)C(=O)[O-] 39585 [1,1,0,0,0,0|1,0,1]=4 107 B14R2.781 c1ccc2cc(ccc2c1)C(=O)[O-] 40387 [1,1,0,0,0,0|1,0,1]=4 108 B14R2.781 c1ccc2cc(ccc2c1)C(=O)[O-] 43752 [1,1,0,0,0,0|1,0,1]=4 109 B14R2.781 c1ccc2cc(ccc2c1)C(=S)N H26324 [1,1,0,0,0,0|1,0,1]=4 110 B14R2.1801 Cc1ccnc2c1ccc(c2)OC H32486 [1,1,0,0,0,0|1,0,0]=3 111 B14R2.2332 COc1ccc2cc(ccc2c1)Br A19450 [1,1,0,0,0,0|0,0,0]=2 112 B14R2.2332 COc1ccc2cc(ccc2c1)[Mg+] H54076 [1,1,0,0,0,0|0,0,0]=2 113 B14R2.2332 COc1ccc2cc(ccc2n1)Br H54226 [1,1,0,0,0,0|1,0,0]=3 114 B14R2.2332 Cc1ccc2cc(ccc2n1)CO H63846 [1,1,0,0,0,0|2,0,0]=4 115 B14R2.2332 Cc1ccc2cc(ccc2n1)OC B22199 [1,1,0,0,0,0|1,0,0]=3 116 B14R2.2 CC(=O)Oc1c[nH]c2c1cccc2 L04932 [0,1,0,0,1,0|1,0,1]=4 117 B14R2.2 CC(=O)Oc1coc2c1cccc2 L13126 [0,1,0,0,1,0|1,0,1]=4 118 B14R2.510 CC\C=C/1\c2ccccc2C(=O)O1 A13319 [0,1,0,0,1,0|2,0,0]=4 119 B14R2.67 CCCCc1cc2ccccc2o1 L07805 [0,1,0,0,1,0|2,0,0]=4 120 B14R2.6400 CCOc1ccc2c(c1)nc([nH]2)S L17781 [0,1,0,0,1,0|2,0,0]=4 121 B14R2.6400 CCOc1ccc2c(c1)sc(n2)N B23761 [0,1,0,0,1,0|2,0,0]=4 122 B14R2.6400 CCOc1ccc2c(c1)sc(n2)S L04447 [0,1,0,0,1,0|2,0,0]=4 123 B16R2.477 c1ccc2cc(ccc2c1)OCC(=O)O A15412 [0,2,0,0,0,0|0,0,1]=3 124 B16R2.33941 COC(=O)c1cc2ccccc2cc1O L14533 [0,2,0,0,0,0|2,0,0]=4 125 B16R2.150515 CCOc1ccc2c(cc(=O)oc2c1)C B20065 [0,2,0,0,0,0|1,0,0]=3 126 B16R2.33799 COC(=O)c1ccc2cc(ccc2c1)Br B25106 [0,2,0,0,0,0|2,0,0]=4 127 B16R2.82802 c1ccc2cc(ccc2c1)OS(=O)(=O)[O-] 44061 [0,2,0,0,0,0|2,0,0]=4 128 B16R2.28256 CCOc1ccc2ccccc2c1C=O B25306 [0,2,0,0,0,0|0,0,0]=2 129 B14R2.203 CC[n+]1c(ccc2c1cccc2)C A10584 [0,0,1,1,0,0|1,0,1]=4 130 B14R2.7150 CCNc1cccc2c1cccc2 A19502 [0,0,1,1,0,0|1,0,0]=3 131 B14R2.7150 CCOc1cccc2c1nccc2 A16997 [0,0,1,1,0,0|1,0,0]=3 132 B14R2.7150 CNCc1cccc2c1cccc2 H28719 [0,0,1,1,0,0|2,0,0]=4 133 B14R2.7150 c1ccc2c(c1)cccc2CCBr 43491 [0,0,1,1,0,0|2,0,0]=4 134 B14R2.7150 c1ccc2c(c1)cccc2CCO H27218 [0,0,1,1,0,0|2,0,0]=4 135 B16R3.2273 Cc1nc2cc3ccccc3cc2o1 B21806 [0,1,0,1,0,0|0,0,1]=3 136 B16R3.335 Cc1nc2c3ccccc3ccc2s1 B22725 [0,1,0,1,0,0|0,1,1]=4 137 B12R1.3 CC\C=C(\C=O)/c1ccccc1 A13635 [0,0,1,0,1,0|2,0,0]=4 138 B12R1.308 CCOC(=O)c1ccccc1Br A13166 [0,0,1,0,1,0|2,0,0]=4 139 B12R1.308 CCOC(=O)c1ccccc1C L00598 [0,0,1,0,1,0|1,0,1]=4 140 B12R1.308 CCOC(=O)c1ccccc1Cl A10141 [0,0,1,0,1,0|2,0,0]=4 141 B12R1.308 CCOC(=O)c1ccccc1F A16564 [0,0,1,0,1,0|2,0,0]=4 142 B12R1.308 CCOC(=O)c1ccccc1I L07650 [0,0,1,0,1,0|2,0,0]=4 143 B12R1.308 CCOC(=O)c1ccccc1N A14378 [0,0,1,0,1,0|2,0,0]=4 144 B12R1.308 CCOC(=O)c1ccccc1O A10101 [0,0,1,0,1,0|2,0,0]=4 145 B12R1.308 CCOC(=O)c1ccccc1[Zn+] H58721 [0,0,1,0,1,0|2,0,0]=4 146 B12R2.1 CC[n+]1csc2c1cccc2 L08903 [1,0,0,0,1,0|2,0,0]=4 147 B12R2.1 c1ccc2c(c1)c(c[nH]2)CO L15762 [1,0,0,0,1,0|2,0,0]=4 148 B12R2.32 CCC1=Cc2ccccc2C1 B23104 [1,0,0,0,1,0|0,0,1]=3 149 B12R2.32 CC[n+]1cc2ccccc2o1 B23794 [1,0,0,0,1,0|2,0,0]=4 150 B12R2.32 c1ccc2c(c1)cc([nH]2)CN H54281 [1,0,0,0,1,0|2,0,0]=4 151 B12R2.32 c1ccc2c(c1)cc(s2)CO H27512 [1,0,0,0,1,0|2,0,0]=4 152 B12R2.44 COc1ccc2c(c1)cc[nH]2 B25290 [1,0,0,0,1,0|1,0,0]=3 153 B12R2.44 COc1ccc2c(c1)nc[nH]2 B24313 [1,0,0,0,1,0|2,0,0]=4 154 B12R2.44 COc1ccc2cc[nH]c2c1 L19074 [1,0,0,0,1,0|1,0,0]=3 155 B12R2.44 c1cc(cc2c1cc[nH]2)CN H54640 [1,0,0,0,1,0|2,0,0]=4