0 B5R0.5 CC(=N)N(C)C Z1428159819 [0,0,0,0,0,0|3,0,1]=4 1 B5R0.5 CC(=O)C(=O)O Z104495240 [0,0,0,0,0,0|1,0,3]=4 2 B5R0.5 CC(=O)C(C)N Z1263529525 [0,0,0,0,0,0|1,0,2]=3 3 B5R0.5 CC(Br)C(=O)O Z57127555 [0,0,0,0,0,0|2,0,1]=3 4 B5R0.5 CC(C)C(=N)N Z381357616 [0,0,0,0,0,0|3,0,1]=4 5 B5R0.5 CC(C)C(=O)N Z57046209 [0,0,0,0,0,0|2,0,2]=4 6 B5R0.5 CC(C)C(=O)O Z104473380 [0,0,0,0,0,0|2,0,1]=3 7 B5R0.5 CC(C)[N+](=O)[O-] Z104474978 [0,0,0,0,0,0|3,0,1]=4 8 B5R0.5 CC(Cl)C(=O)N Z56924427 [0,0,0,0,0,0|2,0,2]=4 9 B5R0.5 CC(Cl)C(=O)O Z147646840 [0,0,0,0,0,0|2,0,1]=3 10 B5R0.5 CC(N)C(=O)N Z54749436 [0,0,0,0,0,0|2,0,2]=4 11 B5R0.5 CC(N)C(=O)O Z57396987 [0,0,0,0,0,0|2,0,1]=3 12 B5R0.5 CC(N)C(C)N Z2335631664 [0,0,0,0,0,0|2,0,0]=2 13 B5R0.5 CC(O)C(=N)N Z2216711526 [0,0,0,0,0,0|2,0,1]=3 14 B5R0.5 CC(O)C(=O)N Z57206008 [0,0,0,0,0,0|1,0,2]=3 15 B5R0.5 CC(O)C(C)O Z104473532 [0,0,0,0,0,0|0,0,0]=0 16 B5R0.5 CC(S)C(=O)O Z104477082 [0,0,0,0,0,0|1,1,1]=3 17 B5R0.5 C[C@@H](N)C(=O)O Z802692914 [0,0,0,0,0,0|2,0,1]=3 18 B5R0.5 C[C@H](N)C(=O)N Z359371050 [0,0,0,0,0,0|2,0,2]=4 19 B5R0.5 C[C@H](N)C(=O)O Z756424912 [0,0,0,0,0,0|2,0,1]=3 20 B5R0.5 O=C(O)C(=O)O Z1741978903 [0,0,0,0,0,0|2,0,2]=4 21 B5R0.5 O=C(O)C(Cl)Cl Z104476414 [0,0,0,0,0,0|3,0,1]=4 22 B5R0.5 O=C(O)C(F)F Z104474070 [0,0,0,0,0,0|3,0,1]=4 23 B4R0.1 C#CC(C)O Z1251193370 [1,0,0,0,0,0|0,0,2]=3 24 B4R0.1 C=C(Br)CO Z600440434 [1,0,0,0,0,0|1,0,2]=4 25 B4R0.1 C=CC(C)N Z1446855743 [1,0,0,0,0,0|1,0,2]=4 26 B4R0.1 CC(=O)CN Z1262398366 [1,0,0,0,0,0|1,0,2]=4 27 B4R0.1 CC(=O)NO Z59181917 [1,0,0,0,0,0|1,0,2]=4 28 B4R0.1 CC(C)NO Z1198161074 [1,0,0,0,0,0|2,0,0]=3 29 B4R0.1 CC(F)CN Z2941405027 [1,0,0,0,0,0|2,0,0]=3 30 B4R0.1 CC(N)CF Z2096088772 [1,0,0,0,0,0|2,0,0]=3 31 B4R0.1 CC(N)CN Z104474490 [1,0,0,0,0,0|2,0,0]=3 32 B4R0.1 CC(O)CN Z104477092 [1,0,0,0,0,0|1,0,0]=2 33 B4R0.1 CC(O)CO Z106938868 [1,0,0,0,0,0|0,0,0]=1 34 B4R0.1 CCC(=N)N Z1741969146 [1,0,0,0,0,0|2,0,1]=4 35 B4R0.1 CCC(=O)N Z33546482 [1,0,0,0,0,0|1,0,2]=4 36 B4R0.1 CCC(=O)O Z104474154 [1,0,0,0,0,0|1,0,1]=3 37 B4R0.1 CCC(=S)N Z241091446 [1,0,0,0,0,0|1,1,1]=4 38 B4R0.1 CCC(C)N Z104472234 [1,0,0,0,0,0|1,0,0]=2 39 B4R0.1 CC[C@@H](C)O Z1203162396 [1,0,0,0,0,0|0,0,0]=1 40 B4R0.1 CNC(=N)C Z2146515751 [1,0,0,0,0,0|2,0,1]=4 41 B4R0.1 CNC(=O)C Z32016274 [1,0,0,0,0,0|1,0,2]=4 42 B4R0.1 C[C@@H](N)CN Z3234812272 [1,0,0,0,0,0|2,0,0]=3 43 B4R0.1 C[C@@H](N)CO Z346076140 [1,0,0,0,0,0|1,0,0]=2 44 B4R0.1 C[C@@H](O)CO Z1255486379 [1,0,0,0,0,0|0,0,0]=1 45 B4R0.1 C[C@H](N)CN Z1741977335 [1,0,0,0,0,0|2,0,0]=3 46 B4R0.1 C[C@H](O)CN Z1203577967 [1,0,0,0,0,0|1,0,0]=2 47 B4R0.1 C[C@H](O)CO Z1255449993 [1,0,0,0,0,0|0,0,0]=1 48 B4R0.1 N=C(N)CO Z1259341033 [1,0,0,0,0,0|2,0,1]=4 49 B4R0.1 NC(=O)CO Z424788508 [1,0,0,0,0,0|1,0,2]=4 50 B4R0.1 NCC(=O)O Z955123660 [1,0,0,0,0,0|2,0,1]=4 51 B4R0.1 NCC(F)F Z1295543893 [1,0,0,0,0,0|3,0,0]=4 52 B4R0.1 O=C(O)CBr Z104473018 [1,0,0,0,0,0|2,0,1]=4 53 B4R0.1 O=C(O)CO Z104473274 [1,0,0,0,0,0|1,0,1]=3 54 B4R0.1 OCC(F)F Z397587054 [1,0,0,0,0,0|2,0,0]=3 55 B6R0.3 C#CC(C)N(C)C Z4928730999 [0,1,0,0,0,0|3,0,0]=4 56 B6R0.3 C#CC(N)C(C)C Z1982493902 [0,1,0,0,0,0|2,0,1]=4 57 B6R0.3 C#C[C@@H](N)C(C)C Z4351247948 [0,1,0,0,0,0|2,0,1]=4 58 B6R0.3 CC(C#N)C(=O)O Z852759720 [0,1,0,0,0,0|2,0,1]=4 59 B6R0.3 CC(C)C(C)C#N Z415654752 [0,1,0,0,0,0|2,0,0]=3 60 B6R0.3 CC(C)C(C)CN Z415654990 [0,1,0,0,0,0|2,0,0]=3 61 B6R0.3 CC(C)C(N)C#N Z1266854874 [0,1,0,0,0,0|2,0,1]=4 62 B6R0.3 CC(C)C(N)CN Z1266933925 [0,1,0,0,0,0|2,0,0]=3 63 B6R0.3 CC(C)C(O)C#N Z802900598 [0,1,0,0,0,0|1,0,1]=3 64 B6R0.3 CC(C)C(O)CN Z1255523288 [0,1,0,0,0,0|1,0,0]=2 65 B6R0.3 CC(C)N(C)C=O Z1258520821 [0,1,0,0,0,0|2,0,1]=4 66 B6R0.3 CC(C)[C@@H](N)C#N Z1695797928 [0,1,0,0,0,0|2,0,1]=4 67 B6R0.3 CC(C)[C@H](N)C#N Z1708090079 [0,1,0,0,0,0|2,0,1]=4 68 B6R0.3 CC(C)[C@H](N)CO Z1741982893 [0,1,0,0,0,0|2,0,0]=3 69 B6R0.3 CC(CN)C(=O)O Z431542704 [0,1,0,0,0,0|2,0,1]=4 70 B6R0.3 CC(CN)C(F)F Z3243520505 [0,1,0,0,0,0|3,0,0]=4 71 B6R0.3 CC(CN)N(C)C Z367452450 [0,1,0,0,0,0|3,0,0]=4 72 B6R0.3 CC(CO)C(=O)O Z431541400 [0,1,0,0,0,0|1,0,1]=3 73 B6R0.3 CC(N)C(C)CO Z1203581847 [0,1,0,0,0,0|1,0,0]=2 74 B6R0.3 CC(O)C(N)CN Z1250080890 [0,1,0,0,0,0|1,0,0]=2 75 B6R0.3 CCC(C)C(=O)O Z237374874 [0,1,0,0,0,0|2,0,1]=4 76 B6R0.3 CCC(C)C(C)N Z335455612 [0,1,0,0,0,0|2,0,0]=3 77 B6R0.3 CCC(N)C(=O)O Z104495144 [0,1,0,0,0,0|2,0,1]=4 78 B6R0.3 CCC(N)C(C)C Z823287438 [0,1,0,0,0,0|2,0,0]=3 79 B6R0.3 CCC(O)C(=O)N Z965049008 [0,1,0,0,0,0|1,0,2]=4 80 B6R0.3 CCC(O)C(=O)O Z246073650 [0,1,0,0,0,0|1,0,1]=3 81 B6R0.3 CCC(O)C(C)C Z445987082 [0,1,0,0,0,0|1,0,0]=2 82 B6R0.3 CCC(O)C(C)O Z1251352132 [0,1,0,0,0,0|0,0,0]=1 83 B6R0.3 CC[C@@H](N)C(=O)O Z904976986 [0,1,0,0,0,0|2,0,1]=4 84 B6R0.3 CC[C@H](C)C(=O)O Z1205493564 [0,1,0,0,0,0|2,0,1]=4 85 B6R0.3 CC[C@H](N)C(=O)O Z1741965569 [0,1,0,0,0,0|2,0,1]=4 86 B6R0.3 CNC(=O)C(C)Cl Z104346638 [0,1,0,0,0,0|1,0,2]=4 87 B6R0.3 CNC(=O)C(C)N Z105197440 [0,1,0,0,0,0|1,0,2]=4 88 B6R0.3 CNC(=O)C(C)O Z431951884 [0,1,0,0,0,0|0,0,2]=3 89 B6R0.3 CNC(=O)[C@@H](C)N Z1346385420 [0,1,0,0,0,0|1,0,2]=4 90 B6R0.3 CNC(=O)[C@H](C)N Z1449756238 [0,1,0,0,0,0|1,0,2]=4 91 B6R0.3 CNC(C)C(=O)O Z1278590830 [0,1,0,0,0,0|2,0,1]=4 92 B6R0.3 CNC(C)C(C)C Z139701846 [0,1,0,0,0,0|2,0,0]=3 93 B6R0.3 CNC(C)C(F)F Z4086726897 [0,1,0,0,0,0|3,0,0]=4 94 B6R0.3 COC(=N)C(C)C Z2944341356 [0,1,0,0,0,0|2,0,1]=4 95 B6R0.3 COC(=O)C(C)N Z56968898 [0,1,0,0,0,0|1,0,2]=4 96 B6R0.3 COC(C)C(=N)N Z1365534351 [0,1,0,0,0,0|2,0,1]=4 97 B6R0.3 COC(C)C(=O)C Z447898138 [0,1,0,0,0,0|0,0,2]=3 98 B6R0.3 COC(C)C(=O)N Z223645218 [0,1,0,0,0,0|1,0,2]=4 99 B6R0.3 COC(C)C(=O)O Z316258898 [0,1,0,0,0,0|1,0,1]=3 100 B6R0.3 COC(C)[C@@H](C)N Z2160914955 [0,1,0,0,0,0|1,0,0]=2 101 B6R0.3 COC(C)[C@H](C)N Z1795817829 [0,1,0,0,0,0|1,0,0]=2 102 B6R0.3 CSC(C)C(=O)O Z149191750 [0,1,0,0,0,0|1,1,1]=4 103 B6R0.3 CSC(C)C(C)O Z1273036711 [0,1,0,0,0,0|0,1,0]=2 104 B6R0.3 NC(CO)C(=O)O Z57396986 [0,1,0,0,0,0|2,0,1]=4 105 B6R0.3 NC(CS)C(=O)O Z966690626 [0,1,0,0,0,0|2,0,1]=4 106 B6R0.3 NCC(N)C(=O)O Z2465863279 [0,1,0,0,0,0|2,0,1]=4 107 B6R0.3 NCC(O)C(=O)N Z1889902538 [0,1,0,0,0,0|1,0,2]=4 108 B6R0.3 NC[C@@H](F)C(=O)O Z2695741427 [0,1,0,0,0,0|2,0,1]=4 109 B6R0.3 N[C@@H](CO)C(=O)O Z756440058 [0,1,0,0,0,0|2,0,1]=4 110 B6R0.3 N[C@@H](CS)C(=O)O Z760035162 [0,1,0,0,0,0|2,0,1]=4 111 B6R0.3 N[C@H](CO)C(=O)O Z1070067572 [0,1,0,0,0,0|2,0,1]=4 112 B6R0.7 CC(=O)C(C)(C)O Z939661728 [0,1,0,0,0,0|0,0,2]=3 113 B6R0.7 CC(C)(F)C(=O)O Z1201622349 [0,1,0,0,0,0|2,0,1]=4 114 B6R0.7 CC(C)(N)C(=O)O Z317024776 [0,1,0,0,0,0|2,0,1]=4 115 B6R0.7 CC(C)(O)C(=N)N Z3244745533 [0,1,0,0,0,0|2,0,1]=4 116 B6R0.7 CC(C)(O)C(F)F Z1413814779 [0,1,0,0,0,0|2,0,0]=3 117 B6R0.7 CC(C)C(C)(C)N Z1270446314 [0,1,0,0,0,0|2,0,0]=3 118 B6R0.7 CC(Cl)(Cl)C(=O)O Z1205493591 [0,1,0,0,0,0|2,0,1]=4 119 B6R0.7 CC(N)C(C)(C)F Z3487099771 [0,1,0,0,0,0|2,0,0]=3 120 B6R0.7 CC(N)C(C)(F)F Z2234631218 [0,1,0,0,0,0|2,0,0]=3 121 B6R0.7 CC(N)C(F)(F)F Z2120060909 [0,1,0,0,0,0|3,0,0]=4 122 B6R0.7 CC(O)C(C)(C)N Z3688848535 [0,1,0,0,0,0|1,0,0]=2 123 B6R0.7 CC(O)S(=O)(=O)[O-] Z1198151272 [0,1,0,0,0,0|2,0,1]=4 124 B6R1.4 CC1CCC1N Z2082999653 [0,0,0,1,0,0|2,0,0]=3 125 B6R1.9 CC1(CC1N)C Z1259335876 [0,0,0,1,0,0|2,0,0]=3 126 B6R1.9 CC1OC1(C)C Z1255419606 [0,0,0,1,0,0|1,0,0]=2 127 B6R1.11 C=C(Cl)C1CO1 Z2574917304 [0,0,0,1,0,0|1,0,2]=4 128 B6R1.11 CC(C)C1CO1 Z1020679856 [0,0,0,1,0,0|1,0,0]=2 129 B6R1.11 CC(N)C1CC1 Z89283349 [0,0,0,1,0,0|2,0,0]=3 130 B6R0.2 CC(=O)CC(C)N Z57329385 [0,0,0,0,0,1|1,0,2]=4 131 B6R0.2 CC(C)CB(O)O Z1098324138 [0,0,0,0,0,1|3,0,0]=4 132 B6R0.2 CC(C)CC(=O)O Z104474910 [0,0,0,0,0,1|2,0,1]=4 133 B6R0.2 CC(N)CC(=O)O Z147647144 [0,0,0,0,0,1|2,0,1]=4 134 B6R0.2 CC(N)CS(=O)C Z1238793449 [0,0,0,0,0,1|2,0,1]=4 135 B6R0.2 C[C@H](N)CC(=O)O Z1741969208 [0,0,0,0,0,1|2,0,1]=4 136 B3R0.1 C=CCO Z104473976 [2,0,0,0,0,0|0,0,2]=4 137 B3R0.1 NCCF Z1966571823 [2,0,0,0,0,0|2,0,0]=4 138 B3R0.1 NCCN Z104473714 [2,0,0,0,0,0|2,0,0]=4 139 B3R0.1 NCCO Z104473700 [2,0,0,0,0,0|1,0,0]=3 140 B3R0.1 NCCS Z104474494 [2,0,0,0,0,0|1,1,0]=4 141 B3R0.1 OCCS Z104473584 [2,0,0,0,0,0|0,1,0]=3 142 B3R0.2 CC(=O)O Z1954803614 [2,0,0,0,0,0|0,0,2]=4 143 B5R0.1 C#CCC(C)N Z3490223481 [1,1,0,0,0,0|1,0,1]=4 144 B5R0.1 C#CCC(C)O Z969111576 [1,1,0,0,0,0|0,0,1]=3 145 B5R0.1 C=C(C)CCN Z1203582475 [1,1,0,0,0,0|1,0,1]=4 146 B5R0.1 C=CCC(C)N Z1269638561 [1,1,0,0,0,0|1,0,1]=4 147 B5R0.1 CC(=O)CCO Z906206900 [1,1,0,0,0,0|0,0,2]=4 148 B5R0.1 CC(C)CC#N Z104473272 [1,1,0,0,0,0|1,0,1]=4 149 B5R0.1 CC(C)CCO Z104473558 [1,1,0,0,0,0|1,0,0]=3 150 B5R0.1 CC(N)CC#N Z1267773800 [1,1,0,0,0,0|1,0,1]=4 151 B5R0.1 CC(N)CCO Z385458430 [1,1,0,0,0,0|1,0,0]=3 152 B5R0.1 CC(O)CC#N Z847151284 [1,1,0,0,0,0|0,0,1]=3 153 B5R0.1 CC(O)CCN Z802904114 [1,1,0,0,0,0|0,0,0]=2 154 B5R0.1 CC(O)CCO Z104473530 [1,1,0,0,0,0|0,0,0]=2 155 B5R0.1 CCCC(=O)O Z104495380 [1,1,0,0,0,0|1,0,1]=4 156 B5R0.1 CCCC(C)N Z2417819590 [1,1,0,0,0,0|1,0,0]=3 157 B5R0.1 CN(C)CCF Z5487577684 [1,1,0,0,0,0|2,0,0]=4 158 B5R0.1 CN(C)CCO Z104473552 [1,1,0,0,0,0|2,0,0]=4 159 B5R0.1 CN(C)CCS Z362025514 [1,1,0,0,0,0|2,0,0]=4 160 B5R0.1 CNCC(=O)O Z104480276 [1,1,0,0,0,0|1,0,1]=4 161 B5R0.1 CNCC(C)C Z951367674 [1,1,0,0,0,0|1,0,0]=3 162 B5R0.1 CNCC(C)N Z1413780485 [1,1,0,0,0,0|1,0,0]=3 163 B5R0.1 CNCC(C)O Z138692700 [1,1,0,0,0,0|0,0,0]=2 164 B5R0.1 CNCC(F)F Z1259341074 [1,1,0,0,0,0|2,0,0]=4 165 B5R0.1 COCC(=O)O Z104477404 [1,1,0,0,0,0|1,0,1]=4 166 B5R0.1 COCC(C)O Z825742124 [1,1,0,0,0,0|0,0,0]=2 167 B5R0.1 COC[C@@H](C)N Z1270482298 [1,1,0,0,0,0|1,0,0]=3 168 B5R0.1 COC[C@H](C)N Z1270502316 [1,1,0,0,0,0|1,0,0]=3 169 B5R0.1 CS(=O)CCN Z802568576 [1,1,0,0,0,0|1,0,1]=4 170 B5R0.1 CSCC(C)O Z732208306 [1,1,0,0,0,0|0,0,0]=2 171 B5R0.1 CSCS(=O)C Z1255438413 [1,1,0,0,0,0|1,0,1]=4 172 B5R0.1 C[C@@H](N)CCO Z1526453858 [1,1,0,0,0,0|1,0,0]=3 173 B5R0.1 C[C@@H](O)CCN Z1860991703 [1,1,0,0,0,0|0,0,0]=2 174 B5R0.1 NCCC(=O)O Z57127544 [1,1,0,0,0,0|1,0,1]=4 175 B5R0.1 NOCC(=O)O Z90662171 [1,1,0,0,0,0|1,0,1]=4 176 B5R0.1 O=C(O)CCCl Z203045320 [1,1,0,0,0,0|1,0,1]=4 177 B5R0.1 O=C(O)CCS Z104474322 [1,1,0,0,0,0|1,0,1]=4 178 B5R0.1 O=C(O)CNO Z1205493750 [1,1,0,0,0,0|1,0,1]=4 179 B5R0.3 C#CC(N)CO Z2235790715 [1,1,0,0,0,0|1,0,1]=4 180 B5R0.3 C=C(CC)CN Z2238934536 [1,1,0,0,0,0|1,0,1]=4 181 B5R0.3 C=CC(N)CO Z2146514374 [1,1,0,0,0,0|1,0,1]=4 182 B5R0.3 CC(C#N)CO Z406338220 [1,1,0,0,0,0|1,0,0]=3 183 B5R0.3 CC(CN)CN Z951173758 [1,1,0,0,0,0|2,0,0]=4 184 B5R0.3 CC(CN)CO Z406342068 [1,1,0,0,0,0|1,0,0]=3 185 B5R0.3 CC(CO)CS Z1262475362 [1,1,0,0,0,0|0,1,0]=3 186 B5R0.3 CC/C(=N/O)/N Z241067842 [1,1,0,0,0,0|1,0,1]=4 187 B5R0.3 CCC(=O)CC Z104476878 [1,1,0,0,0,0|0,0,2]=4 188 B5R0.3 CCC(=O)CN Z1203579016 [1,1,0,0,0,0|0,0,2]=4 189 B5R0.3 CCC(C)CN Z2350903977 [1,1,0,0,0,0|1,0,0]=3 190 B5R0.3 CCC(C)NC Z594038230 [1,1,0,0,0,0|1,0,0]=3 191 B5R0.3 CCC(N)C#N Z445129502 [1,1,0,0,0,0|1,0,1]=4 192 B5R0.3 CCC(N)CN Z1263714131 [1,1,0,0,0,0|1,0,0]=3 193 B5R0.3 CCC(N)CO Z104474862 [1,1,0,0,0,0|1,0,0]=3 194 B5R0.3 CCC(O)C#N Z419078094 [1,1,0,0,0,0|0,0,1]=3 195 B5R0.3 CCC(O)CN Z419084746 [1,1,0,0,0,0|0,0,0]=2 196 B5R0.3 CCC(O)CO Z600450538 [1,1,0,0,0,0|0,0,0]=2 197 B5R0.3 CCN(C)C=O Z1258520870 [1,1,0,0,0,0|1,0,1]=4 198 B5R0.3 CCN(C)N=O Z1198147516 [1,1,0,0,0,0|1,0,1]=4 199 B5R0.3 CC[C@@H](N)C#N Z1203638467 [1,1,0,0,0,0|1,0,1]=4 200 B5R0.3 CC[C@@H](N)CO Z1203162359 [1,1,0,0,0,0|1,0,0]=3 201 B5R0.3 CC[C@H](N)CO Z1203162358 [1,1,0,0,0,0|1,0,0]=3 202 B5R0.3 CNC(=O)CO Z431952700 [1,1,0,0,0,0|0,0,2]=4 203 B5R0.3 CNC(C)CN Z941154208 [1,1,0,0,0,0|2,0,0]=4 204 B5R0.3 COC(C)CN Z1795817756 [1,1,0,0,0,0|1,0,0]=3 205 B5R0.3 COC(C)CO Z1198150719 [1,1,0,0,0,0|0,0,0]=2 206 B5R0.3 CSC(C)CN Z844632970 [1,1,0,0,0,0|1,1,0]=4 207 B5R0.3 CSC(C)CO Z1273053291 [1,1,0,0,0,0|0,1,0]=3 208 B5R0.3 N#CC(N)CO Z2301438409 [1,1,0,0,0,0|1,0,1]=4 209 B5R0.3 NC(CO)CO Z1203577940 [1,1,0,0,0,0|1,0,0]=3 210 B5R0.3 NCC(F)CN Z2733320873 [1,1,0,0,0,0|2,0,0]=4 211 B5R0.3 NCC(N)CN Z1203578196 [1,1,0,0,0,0|2,0,0]=4 212 B5R0.3 NCC(O)CF Z2311274712 [1,1,0,0,0,0|1,0,0]=3 213 B5R0.3 O=C(CO)CO Z1255442144 [1,1,0,0,0,0|0,0,2]=4 214 B5R0.3 OCC(O)CO Z104473548 [1,1,0,0,0,0|0,0,0]=2 215 B5R0.3 OCC(O)CS Z1255382958 [1,1,0,0,0,0|0,0,0]=2 216 B5R0.4 C#CC(C)(C)O Z1245735173 [1,1,0,0,0,0|0,0,2]=4 217 B5R0.4 CC(C)(C)CN Z291234094 [1,1,0,0,0,0|2,0,0]=4 218 B5R0.4 CC(C)(C)CO Z397587176 [1,1,0,0,0,0|1,0,0]=3 219 B5R0.4 CC(C)(N)CN Z1266854946 [1,1,0,0,0,0|2,0,0]=4 220 B5R0.4 CC(C)(O)C#N Z104473082 [1,1,0,0,0,0|1,0,1]=4 221 B5R0.4 CC(C)(O)CO Z600454414 [1,1,0,0,0,0|0,0,0]=2 222 B5R0.4 CC(F)(F)CN Z1201623622 [1,1,0,0,0,0|2,0,0]=4 223 B5R0.4 CCC(C)(C)N Z104480062 [1,1,0,0,0,0|1,0,0]=3 224 B5R0.4 CCC(C)(C)O Z104473496 [1,1,0,0,0,0|0,0,0]=2 225 B5R0.4 OCC(Br)(Br)Br Z1269188950 [1,1,0,0,0,0|2,0,0]=4 226 B7R0.2 CC(C)CC(C)C#N Z415654744 [0,1,0,0,0,1|2,0,0]=4 227 B7R0.2 CC(C)CC(C)CO Z1198147790 [0,1,0,0,0,1|1,0,0]=3 228 B7R0.2 CC(C)CC(N)CN Z425861052 [0,1,0,0,0,1|2,0,0]=4 229 B7R0.2 CC(C)CC(N)CO Z734151210 [0,1,0,0,0,1|2,0,0]=4 230 B7R0.2 CC(C)CC(O)CN Z1259162114 [0,1,0,0,0,1|1,0,0]=3 231 B7R0.2 CC(CO)CC(F)F Z2285508033 [0,1,0,0,0,1|2,0,0]=4 232 B7R0.2 CC(O)CC(C)CN Z1245536559 [0,1,0,0,0,1|1,0,0]=3 233 B7R0.2 CCC(C)CC(C)N Z2472857681 [0,1,0,0,0,1|2,0,0]=4 234 B7R0.2 CN(C)CC(O)CN Z270894906 [0,1,0,0,0,1|2,0,0]=4 235 B7R0.2 COC(C)CC(=O)O Z431536426 [0,1,0,0,0,1|1,0,1]=4 236 B7R0.2 NCC(O)CC(=O)O Z1255390571 [0,1,0,0,0,1|1,0,1]=4 237 B7R0.2 NC[C@@H](O)CC(=O)O Z1203578293 [0,1,0,0,0,1|1,0,1]=4 238 B7R0.2 NC[C@H](O)CC(=O)O Z1198160294 [0,1,0,0,0,1|1,0,1]=4 239 B7R0.9 CC(C)(O)CC(=O)O Z982131798 [0,1,0,0,0,1|1,0,1]=4 240 B7R0.9 CC(N)CC(C)(C)C Z1171199384 [0,1,0,0,0,1|2,0,0]=4 241 B7R0.9 CC(N)CC(C)(C)O Z2235409221 [0,1,0,0,0,1|1,0,0]=3 242 B7R0.9 CC(O)CC(C)(C)O Z1255485267 [0,1,0,0,0,1|0,0,0]=2 243 B7R0.9 CC(O)CS(=O)(=O)C Z991513264 [0,1,0,0,0,1|1,0,1]=4 244 B7R0.9 CN(C)CC(C)(C)O Z2235790912 [0,1,0,0,0,1|2,0,0]=4 245 B7R0.16 CC(C)C(O)C(C)N Z975823338 [0,1,0,0,0,1|2,0,0]=4 246 B7R0.16 CC(O)C(=O)N(C)C Z431951926 [0,1,0,0,0,1|2,0,0]=4 247 B7R0.16 CC(O)C(C)C(=O)O Z982137146 [0,1,0,0,0,1|1,0,1]=4 248 B7R0.16 CC(O)C(O)C(C)O Z1896181589 [0,1,0,0,0,1|0,0,0]=2 249 B7R0.16 C[C@@H](O)[C@@H](N)C(=O)O Z1201618669 [0,1,0,0,0,1|1,0,1]=4 250 B7R0.16 C[C@@H](O)[C@H](N)C(=O)O Z813019058 [0,1,0,0,0,1|1,0,1]=4 251 B7R0.16 C[C@H](O)[C@H](N)C(=O)O Z1162448524 [0,1,0,0,0,1|1,0,1]=4 252 B7R0.5 C#CCC(O)C(C)C Z969111562 [0,2,0,0,0,0|1,0,0]=3 253 B7R0.5 C/C(=C\CO)/C(C)C Z1896171007 [0,2,0,0,0,0|1,0,1]=4 254 B7R0.5 C/C=C/C(O)C(=O)O Z2515207189 [0,2,0,0,0,0|1,0,1]=4 255 B7R0.5 CC(C)C(C)CCN Z4760484132 [0,2,0,0,0,0|2,0,0]=4 256 B7R0.5 CC(C)C(N)CCO Z979743766 [0,2,0,0,0,0|2,0,0]=4 257 B7R0.5 CC(C)C(O)CC#N Z1255499091 [0,2,0,0,0,0|1,0,0]=3 258 B7R0.5 CC(C)C(O)CCN Z1203588096 [0,2,0,0,0,0|1,0,0]=3 259 B7R0.5 CC(C)C(O)CCO Z1532770488 [0,2,0,0,0,0|1,0,0]=3 260 B7R0.5 CCCC(C)C(C)N Z2737299926 [0,2,0,0,0,0|2,0,0]=4 261 B7R0.5 CCNC(C)C(C)C Z910842872 [0,2,0,0,0,0|2,0,0]=4 262 B7R0.5 CCOC(C)C(=O)O Z316258934 [0,2,0,0,0,0|1,0,1]=4 263 B7R0.5 CNCC(C)C(C)C Z3894049929 [0,2,0,0,0,0|2,0,0]=4 264 B7R0.5 CNCC(N)C(C)C Z756920458 [0,2,0,0,0,0|2,0,0]=4 265 B7R0.5 COCC(C)C(=O)O Z431541094 [0,2,0,0,0,0|1,0,1]=4 266 B7R0.5 COCC(N)C(C)C Z825742262 [0,2,0,0,0,0|2,0,0]=4 267 B7R0.5 NCC[C@H](O)C(=O)O Z1203578154 [0,2,0,0,0,0|1,0,1]=4 268 B7R0.10 CCC(C)C(N)CO Z1255523308 [0,2,0,0,0,0|2,0,0]=4 269 B7R0.10 CCC(C)C(O)CC Z1138194601 [0,2,0,0,0,0|1,0,0]=3 270 B7R0.10 CCC(C)C(O)CN Z802901690 [0,2,0,0,0,0|1,0,0]=3 271 B7R0.10 CNC(=N)C(C)OC Z2759956061 [0,2,0,0,0,0|1,0,1]=4 272 B7R0.10 CNC(=O)C(O)CN Z2418537068 [0,2,0,0,0,0|0,0,2]=4 273 B7R0.10 COC(=O)[C@@H](O)CN Z1540004832 [0,2,0,0,0,0|0,0,2]=4 274 B7R0.10 OC[C@H](O)[C@H](O)CO Z1203161930 [0,2,0,0,0,0|0,0,0]=2 275 B7R0.13 C=CC(C)(O)C(=O)O Z1198182953 [0,2,0,0,0,0|1,0,1]=4 276 B7R0.13 CC(=O)C(C)(C)CO Z1216812592 [0,2,0,0,0,0|0,0,2]=4 277 B7R0.13 CC(C)(CO)C(=O)O Z997726628 [0,2,0,0,0,0|1,0,1]=4 278 B7R0.13 CC(C)C(C)(C)CN Z1770193479 [0,2,0,0,0,0|2,0,0]=4 279 B7R0.13 CC(C)C(C)(N)C#N Z56943431 [0,2,0,0,0,0|2,0,0]=4 280 B7R0.13 CC(C)C(C)(N)CO Z2160887261 [0,2,0,0,0,0|1,0,0]=3 281 B7R0.13 CC(C)C(C)(O)CN Z419085036 [0,2,0,0,0,0|1,0,0]=3 282 B7R0.13 CC(C)C(F)(F)CN Z2310716426 [0,2,0,0,0,0|2,0,0]=4 283 B7R0.13 CC(N)(CO)C(=O)O Z1509051726 [0,2,0,0,0,0|1,0,1]=4 284 B7R0.13 CC(N)(CO)C(F)F Z3487421443 [0,2,0,0,0,0|2,0,0]=4 285 B7R0.13 CC(O)(CO)C(=O)O Z1205493767 [0,2,0,0,0,0|1,0,1]=4 286 B7R0.13 CC(O)C(C)(O)CO Z1896353165 [0,2,0,0,0,0|0,0,0]=2 287 B7R0.13 CCC(C)(C)C(C)C Z1198148974 [0,2,0,0,0,0|2,0,0]=4 288 B7R0.13 CCC(C)(C)C(C)N Z1509089498 [0,2,0,0,0,0|2,0,0]=4 289 B7R0.13 CCC(C)(O)C(=O)O Z788000964 [0,2,0,0,0,0|1,0,1]=4 290 B7R0.13 COC(C)(C)C(=O)C Z1216835214 [0,2,0,0,0,0|0,0,2]=4 291 B7R0.13 COC(C)(C)C(=O)O Z803492148 [0,2,0,0,0,0|1,0,1]=4 292 B7R0.13 COC(C)(C)C(C)N Z2831701922 [0,2,0,0,0,0|1,0,0]=3 293 B7R0.14 C=CC(O)C(C)(C)C Z1262397707 [0,2,0,0,0,0|1,0,1]=4 294 B7R0.14 CC(C#N)C(C)(C)C Z415654756 [0,2,0,0,0,0|2,0,0]=4 295 B7R0.14 CC(C)(C)C(N)CN Z1992316411 [0,2,0,0,0,0|2,0,0]=4 296 B7R0.14 CC(C)(C)C(N)CO Z2004547930 [0,2,0,0,0,0|2,0,0]=4 297 B7R0.14 CC(C)(C)C(O)CN Z803056426 [0,2,0,0,0,0|1,0,0]=3 298 B7R0.14 CC(CN)C(C)(F)F Z3813453680 [0,2,0,0,0,0|2,0,0]=4 299 B7R0.14 CCC(N)C(C)(C)O Z2216302967 [0,2,0,0,0,0|1,0,0]=3 300 B7R0.14 CCC(N)C(C)(F)F Z4077526422 [0,2,0,0,0,0|2,0,0]=4 301 B7R0.14 CCC(O)C(F)(F)F Z838950592 [0,2,0,0,0,0|2,0,0]=4 302 B7R0.14 CNC(C)C(C)(C)C Z335451384 [0,2,0,0,0,0|2,0,0]=4 303 B7R0.14 NC[C@H](O)C(F)(F)F Z2235329646 [0,2,0,0,0,0|2,0,0]=4 304 B7R0.15 C#CC(CN)C(C)C Z5582800511 [0,2,0,0,0,0|2,0,0]=4 305 B7R0.15 CCC(CC)C(C)N Z728804288 [0,2,0,0,0,0|2,0,0]=4 306 B7R0.15 CCC(CN)C(C)C Z608350088 [0,2,0,0,0,0|2,0,0]=4 307 B7R0.15 CCC(OC)C(=O)O Z449367058 [0,2,0,0,0,0|1,0,1]=4 308 B7R0.15 COC(C#N)C(C)C Z1270206972 [0,2,0,0,0,0|1,0,1]=4 309 B7R0.15 COC(CN)C(=O)O Z1603778808 [0,2,0,0,0,0|1,0,1]=4 310 B7R0.15 COC(CN)C(C)C Z2310718859 [0,2,0,0,0,0|1,0,0]=3 311 B7R0.15 COC(CO)C(C)C Z1898597061 [0,2,0,0,0,0|1,0,0]=3 312 B7R0.15 COC(OC)C(C)N Z1079182758 [0,2,0,0,0,0|1,0,0]=3 313 B7R0.15 COC(OC)C(C)O Z1167044501 [0,2,0,0,0,0|0,0,0]=2 314 B7R0.15 CSC(CO)C(C)N Z1238540891 [0,2,0,0,0,0|1,0,0]=3 315 B7R0.17 CC(C)(C)C(C)(C)O Z56762576 [0,2,0,0,0,0|1,0,0]=3 316 B7R0.17 CC(C)(N)C(C)(C)N Z3013932182 [0,2,0,0,0,0|2,0,0]=4 317 B7R0.17 CC(C)(N)C(C)(C)O Z2738358101 [0,2,0,0,0,0|1,0,0]=3 318 B7R0.17 CC(C)(N)C(C)(F)F Z2469998596 [0,2,0,0,0,0|2,0,0]=4 319 B7R0.17 CC(C)(O)C(C)(C)O Z382716052 [0,2,0,0,0,0|0,0,0]=2 320 B7R0.17 CC(C)(O)C(Cl)(Cl)Cl Z104473554 [0,2,0,0,0,0|2,0,0]=4 321 B5R1.2 NC1CCC1 Z1266823158 [1,0,0,1,0,0|1,0,0]=3 322 B5R1.2 NC1COC1 Z317054188 [1,0,0,1,0,0|1,0,0]=3 323 B5R1.2 O=C1CCO1 Z1089877620 [1,0,0,1,0,0|1,0,1]=4 324 B5R1.2 OC1CNC1 Z1012638850 [1,0,0,1,0,0|1,0,0]=3 325 B5R1.2 OC1COC1 Z1123686553 [1,0,0,1,0,0|0,0,0]=2 326 B5R1.3 CNC1CC1 Z138412880 [1,0,0,1,0,0|2,0,0]=4 327 B5R1.3 ClCC1CO1 Z104473190 [1,0,0,1,0,0|1,0,0]=3 328 B5R1.3 OCC1CC1 Z104479000 [1,0,0,1,0,0|1,0,0]=3 329 B5R1.3 OCC1CO1 Z104476180 [1,0,0,1,0,0|0,0,0]=2 330 B5R1.3 OC[C@@H]1CO1 Z1222330631 [1,0,0,1,0,0|0,0,0]=2 331 B5R1.3 OC[C@H]1CO1 Z1222330633 [1,0,0,1,0,0|0,0,0]=2 332 B5R1.4 CC1CC1N Z406520774 [1,0,0,1,0,0|1,0,0]=3 333 B5R1.4 C[C@@H]1C[C@H]1N Z993905302 [1,0,0,1,0,0|1,0,0]=3 334 B7R1.2 CC1CC(CN1)O Z1201051000 [0,0,0,1,0,1|1,0,0]=3 335 B7R1.2 CC1CC(CO1)N Z2418414350 [0,0,0,1,0,1|1,0,0]=3 336 B7R1.2 CC1CC(CS1)N Z1203639702 [0,0,0,1,0,1|1,1,0]=4 337 B7R1.2 CC1CCC(C1)O Z1233224917 [0,0,0,1,0,1|1,0,0]=3 338 B7R1.2 CC1CCC(N1)C Z1413780490 [0,0,0,1,0,1|2,0,0]=4 339 B7R1.2 CC1CNC(C1)C Z1250222491 [0,0,0,1,0,1|2,0,0]=4 340 B7R1.2 C[C@H]1CC[C@H](N1)C Z3244812696 [0,0,0,1,0,1|2,0,0]=4 341 B7R1.2 N[C@H]1CC[C@H](C1)N Z2752749810 [0,0,0,1,0,1|2,0,0]=4 342 B7R1.12 CC(C)[C@@H]1C[C@H]1N Z2285053182 [0,0,0,1,0,1|2,0,0]=4 343 B7R1.16 CC1(CC(C1)O)N Z1618150088 [0,0,0,1,0,1|1,0,0]=3 344 B7R1.16 CC1CC(C1)(C)N Z3034505681 [0,0,0,1,0,1|2,0,0]=4 345 B7R1.16 CC1CC(N1)(C)C Z803145478 [0,0,0,1,0,1|2,0,0]=4 346 B7R1.16 C[C@@]1(C[C@@H](C1)N)F Z2740389572 [0,0,0,1,0,1|2,0,0]=4 347 B7R1.20 CC(C)CC1CO1 Z1020679872 [0,0,0,1,0,1|1,0,0]=3 348 B7R1.32 CC1(CC1(C)N)C Z2528325599 [0,0,0,1,0,1|2,0,0]=4 349 B7R1.4 CC1CCCC1N Z1219738990 [0,1,0,1,0,0|2,0,0]=4 350 B7R1.4 CC1CCNC1C Z1335657674 [0,1,0,1,0,0|2,0,0]=4 351 B7R1.4 CC1CNCC1C Z1281657986 [0,1,0,1,0,0|2,0,0]=4 352 B7R1.4 CC1SCCC1N Z2408712737 [0,1,0,1,0,0|1,1,0]=4 353 B7R1.4 C[C@@H]1CCC[C@@H]1N Z2309845262 [0,1,0,1,0,0|2,0,0]=4 354 B7R1.4 C[C@@H]1CCC[C@H]1N Z2568757690 [0,1,0,1,0,0|2,0,0]=4 355 B7R1.4 C[C@@H]1CNC[C@@H]1O Z2309845194 [0,1,0,1,0,0|1,0,0]=3 356 B7R1.4 C[C@@H]1NCC[C@H]1O Z2235678880 [0,1,0,1,0,0|1,0,0]=3 357 B7R1.4 C[C@H]1OCC[C@H]1N Z2186882122 [0,1,0,1,0,0|1,0,0]=3 358 B7R1.4 N[C@@H]1CCC[C@@H]1O Z2306841441 [0,1,0,1,0,0|1,0,0]=3 359 B7R1.4 N[C@@H]1CCC[C@H]1N Z2786079696 [0,1,0,1,0,0|2,0,0]=4 360 B7R1.4 N[C@@H]1CCC[C@H]1O Z2256393934 [0,1,0,1,0,0|1,0,0]=3 361 B7R1.4 N[C@@H]1COC[C@@H]1F Z2756848808 [0,1,0,1,0,0|2,0,0]=4 362 B7R1.4 N[C@@H]1COC[C@H]1F Z4185697479 [0,1,0,1,0,0|2,0,0]=4 363 B7R1.4 N[C@@H]1COC[C@H]1N Z2306914123 [0,1,0,1,0,0|2,0,0]=4 364 B7R1.4 N[C@@H]1CSC[C@@H]1O Z3068057819 [0,1,0,1,0,0|1,0,0]=3 365 B7R1.4 N[C@H]1CCC[C@@H]1O Z1197994837 [0,1,0,1,0,0|1,0,0]=3 366 B7R1.4 N[C@H]1CNC[C@H]1N Z4670285097 [0,1,0,1,0,0|2,0,0]=4 367 B7R1.4 OC1CCCC1O Z600452564 [0,1,0,1,0,0|0,0,0]=2 368 B7R1.4 OC1CNCC1O Z1147229592 [0,1,0,1,0,0|0,0,0]=2 369 B7R1.4 O[C@@H]1CNC[C@H]1F Z2307368320 [0,1,0,1,0,0|1,0,0]=3 370 B7R1.4 O[C@@H]1CNC[C@H]1O Z2309778206 [0,1,0,1,0,0|0,0,0]=2 371 B7R1.4 O[C@H]1CNC[C@H]1O Z1318268689 [0,1,0,1,0,0|0,0,0]=2 372 B7R1.8 CN[C@@H]1CC[C@H]1O Z2678247023 [0,1,0,1,0,0|1,0,0]=3 373 B7R1.8 CO[C@@H]1CC[C@H]1N Z2311224799 [0,1,0,1,0,0|1,0,0]=3 374 B7R1.17 CC1(CCC1N)C Z1813195196 [0,1,0,1,0,0|2,0,0]=4 375 B7R1.18 CC(O)C1CCC1 Z1198149695 [0,1,0,1,0,0|1,0,0]=3 376 B7R1.19 CC(=O)C1(CO1)C Z1201620091 [0,1,0,1,0,0|0,0,2]=4 377 B7R1.19 CC(C)C1(CC1)N Z2216303073 [0,1,0,1,0,0|2,0,0]=4 378 B7R1.19 CC(C)C1(CO1)C Z1020679970 [0,1,0,1,0,0|1,0,0]=3 379 B7R1.19 CC(N)C1(CC1)F Z1510158579 [0,1,0,1,0,0|2,0,0]=4 380 B7R1.19 O=C(O)C1(CC1)O Z216340524 [0,1,0,1,0,0|1,0,1]=4 381 B7R1.22 CC(C#N)C1CC1 Z415654714 [0,1,0,1,0,0|2,0,0]=4 382 B7R1.22 CC(C=O)C1CC1 Z1263529480 [0,1,0,1,0,0|1,0,1]=4 383 B7R1.22 CC(CN)C1CC1 Z1259341042 [0,1,0,1,0,0|2,0,0]=4 384 B7R1.22 CNC(C)C1CC1 Z270730248 [0,1,0,1,0,0|2,0,0]=4 385 B7R1.22 ClCC(Cl)C1CO1 Z1205657751 [0,1,0,1,0,0|1,0,0]=3 386 B7R1.22 NC(CO)C1CC1 Z1362754532 [0,1,0,1,0,0|2,0,0]=4 387 B7R1.22 NCC(N)C1CC1 Z445154916 [0,1,0,1,0,0|2,0,0]=4 388 B7R1.22 NCC(O)C1CC1 Z802856322 [0,1,0,1,0,0|1,0,0]=3 389 B7R1.23 CC1(CC1C#N)C Z756145422 [0,1,0,1,0,0|2,0,0]=4 390 B7R1.23 CC1(CC1C=O)Br Z1513978436 [0,1,0,1,0,0|1,0,1]=4 391 B7R1.23 CC1(CC1C=O)C Z1511745659 [0,1,0,1,0,0|1,0,1]=4 392 B7R1.23 CC1(CC1CN)C Z1267773739 [0,1,0,1,0,0|2,0,0]=4 393 B7R1.23 CC1(CC1CO)C Z1198310193 [0,1,0,1,0,0|1,0,0]=3 394 B7R1.23 CC1(C[C@@H]1C=O)C Z1511802856 [0,1,0,1,0,0|1,0,1]=4 395 B7R1.23 CC1(OC1C#N)C Z1198150592 [0,1,0,1,0,0|1,0,1]=4 396 B7R1.23 CC1(OC1C=O)C Z1511743636 [0,1,0,1,0,0|1,0,1]=4 397 B7R1.23 CC1(OC1CCl)C Z1205657657 [0,1,0,1,0,0|1,0,0]=3 398 B7R1.23 CC1(OC1CO)C Z1486035926 [0,1,0,1,0,0|1,0,0]=3 399 B7R1.23 CC1(O[C@@H]1CO)C Z1896550092 [0,1,0,1,0,0|1,0,0]=3 400 B7R1.23 CC1(O[C@H]1CO)C Z1896541488 [0,1,0,1,0,0|1,0,0]=3 401 B7R1.23 CNC1CC1(C)C Z1895742049 [0,1,0,1,0,0|2,0,0]=4 402 B7R1.27 CC1CC1(C)C=O Z1513984691 [0,1,0,1,0,0|1,0,1]=4 403 B7R1.26 CC(C)(C)C1CO1 Z278165182 [0,1,0,1,0,0|1,0,0]=3 404 B7R1.26 CC(C)(C)[C@@H]1CO1 Z1575341657 [0,1,0,1,0,0|1,0,0]=3 405 B7R1.26 CC(C)(O)C1CC1 Z449374598 [0,1,0,1,0,0|1,0,0]=3 406 B7R1.26 CC(C)(O)C1CO1 Z1504677029 [0,1,0,1,0,0|0,0,0]=2 407 B7R1.26 ClC(Cl)(Cl)C1CO1 Z1198149424 [0,1,0,1,0,0|2,0,0]=4 408 B7R2.3 NC1CC12CC2 Z2379087701 [0,0,0,2,0,0|2,0,0]=4 409 B7R2.1 C1CC1C2CO2 Z1020679808 [0,0,0,2,0,0|1,0,0]=3 410 B7R0.6 CC(=O)NCC(C)O Z353603952 [0,0,0,0,0,2|0,0,2]=4 411 B7R0.6 CC(C)CNC(C)C Z361996484 [0,0,0,0,0,2|2,0,0]=4 412 B7R0.6 CC(O)CCC(=O)O Z838959470 [0,0,0,0,0,2|1,0,1]=4 413 B7R0.6 CC(O)CNC(C)C Z138692704 [0,0,0,0,0,2|1,0,0]=3