0 B3R0.2 CC(=O)N Z33546370 [0,0,0,0,0,0|2,0,0]=2 1 B3R0.2 CC(=O)O Z1954803614 [0,0,0,0,0,0|2,0,0]=2 2 B3R0.2 CC(=O)[S-] Z1142554016 [0,0,0,0,0,0|2,0,0]=2 3 B3R0.2 NC(=O)N Z104473900 [0,0,0,0,0,0|3,0,0]=3 4 B2R0.1 CNC Z57834054 [1,0,0,0,0,0|1,0,0]=2 5 B2R0.1 Cl[Pt]Cl Z3182781436 [1,0,0,0,0,0|3,0,0]=4 6 B4R0.1 C#CC(=O)O Z104493798 [0,1,0,0,0,0|2,0,1]=4 7 B4R0.1 C#CC(C)O Z1251193370 [0,1,0,0,0,0|1,0,2]=4 8 B4R0.1 C=C(Br)CN Z600439032 [0,1,0,0,0,0|2,0,1]=4 9 B4R0.1 C=C(Br)CO Z600440434 [0,1,0,0,0,0|2,0,1]=4 10 B4R0.1 C=CC(=C)C Z104474660 [0,1,0,0,0,0|2,0,1]=4 11 B4R0.1 C=CC(=O)O Z57127944 [0,1,0,0,0,0|2,0,1]=4 12 B4R0.1 C=CC(C)N Z1446855743 [0,1,0,0,0,0|2,0,1]=4 13 B4R0.1 CC(=O)C=O Z104495190 [0,1,0,0,0,0|1,0,1]=3 14 B4R0.1 CC(=O)CN Z1262398366 [0,1,0,0,0,0|1,0,0]=2 15 B4R0.1 CC(=O)NN Z58981787 [0,1,0,0,0,0|2,0,0]=3 16 B4R0.1 CC(=O)NO Z59181917 [0,1,0,0,0,0|2,0,0]=3 17 B4R0.1 CC(C)NO Z1198161074 [0,1,0,0,0,0|1,0,1]=3 18 B4R0.1 CC(F)CN Z2941405027 [0,1,0,0,0,0|2,0,0]=3 19 B4R0.1 CC(N)CF Z2096088772 [0,1,0,0,0,0|2,0,0]=3 20 B4R0.1 CC(N)CN Z104474490 [0,1,0,0,0,0|2,0,0]=3 21 B4R0.1 CC(O)CN Z104477092 [0,1,0,0,0,0|1,0,1]=3 22 B4R0.1 CC(O)CO Z106938868 [0,1,0,0,0,0|1,0,1]=3 23 B4R0.1 CCC(=N)N Z1741969146 [0,1,0,0,0,0|3,0,0]=4 24 B4R0.1 CCC(=O)N Z33546482 [0,1,0,0,0,0|2,0,0]=3 25 B4R0.1 CCC(=O)O Z104474154 [0,1,0,0,0,0|2,0,0]=3 26 B4R0.1 CCC(=S)N Z241091446 [0,1,0,0,0,0|2,1,0]=4 27 B4R0.1 CCC(C)N Z104472234 [0,1,0,0,0,0|2,0,0]=3 28 B4R0.1 CC[C@@H](C)O Z1203162396 [0,1,0,0,0,0|1,0,1]=3 29 B4R0.1 CN(C)C#N Z1255394988 [0,1,0,0,0,0|2,0,0]=3 30 B4R0.1 CN(C)N=O Z1255485177 [0,1,0,0,0,0|1,0,0]=2 31 B4R0.1 CNC(=N)C Z2146515751 [0,1,0,0,0,0|2,0,0]=3 32 B4R0.1 CNC(=O)C Z32016274 [0,1,0,0,0,0|1,0,0]=2 33 B4R0.1 CNC(=O)N Z56932989 [0,1,0,0,0,0|2,0,0]=3 34 B4R0.1 COC(=N)N Z1741976783 [0,1,0,0,0,0|3,0,0]=4 35 B4R0.1 COC(=O)N Z104476722 [0,1,0,0,0,0|2,0,0]=3 36 B4R0.1 CSC(=N)N Z1741980405 [0,1,0,0,0,0|3,0,0]=4 37 B4R0.1 C[C@@H](N)CN Z3234812272 [0,1,0,0,0,0|2,0,0]=3 38 B4R0.1 C[C@@H](N)CO Z346076140 [0,1,0,0,0,0|2,0,0]=3 39 B4R0.1 C[C@@H](O)CO Z1255486379 [0,1,0,0,0,0|1,0,1]=3 40 B4R0.1 C[C@H](N)CN Z1741977335 [0,1,0,0,0,0|2,0,0]=3 41 B4R0.1 C[C@H](O)CN Z1203577967 [0,1,0,0,0,0|1,0,1]=3 42 B4R0.1 C[C@H](O)CO Z1255449993 [0,1,0,0,0,0|1,0,1]=3 43 B4R0.1 N=C(N)CCl Z204878288 [0,1,0,0,0,0|3,0,0]=4 44 B4R0.1 N=C(N)CN Z3798800325 [0,1,0,0,0,0|3,0,0]=4 45 B4R0.1 N=C(N)CO Z1259341033 [0,1,0,0,0,0|3,0,0]=4 46 B4R0.1 NC(=O)CF Z104475768 [0,1,0,0,0,0|2,0,0]=3 47 B4R0.1 NC(=O)CI Z1080376832 [0,1,0,0,0,0|2,0,0]=3 48 B4R0.1 NC(=O)CO Z424788508 [0,1,0,0,0,0|2,0,0]=3 49 B4R0.1 NC(=O)NO Z1203577934 [0,1,0,0,0,0|3,0,0]=4 50 B4R0.1 NCC(=O)N Z1262254285 [0,1,0,0,0,0|2,0,0]=3 51 B4R0.1 NCC(=O)O Z955123660 [0,1,0,0,0,0|2,0,0]=3 52 B4R0.1 NCC(F)F Z1295543893 [0,1,0,0,0,0|3,0,0]=4 53 B4R0.1 NNC(=O)N Z104473922 [0,1,0,0,0,0|3,0,0]=4 54 B4R0.1 O=C(O)CBr Z104473018 [0,1,0,0,0,0|2,0,0]=3 55 B4R0.1 O=C(O)CO Z104473274 [0,1,0,0,0,0|2,0,0]=3 56 B4R0.1 O=[N+]([O-])CBr Z1255485348 [0,1,0,0,0,0|2,0,0]=3 57 B4R0.1 OCC(F)F Z397587054 [0,1,0,0,0,0|3,0,0]=4 58 B4R0.3 CC(C)(C)Cl Z281778956 [0,1,0,0,0,0|2,0,0]=3 59 B4R0.3 CS(=O)(=O)C Z417007936 [0,1,0,0,0,0|0,0,1]=2 60 B4R0.3 CS(=O)(=O)F Z361886230 [0,1,0,0,0,0|1,0,1]=3 61 B4R0.3 CS(=O)(=O)N Z54080282 [0,1,0,0,0,0|1,0,1]=3 62 B4R0.3 CS(=O)(=O)O Z281776238 [0,1,0,0,0,0|1,0,1]=3 63 B4R0.3 O=P(O)(O)F Z1255360409 [0,1,0,0,0,0|3,0,0]=4 64 B3R0.1 C=CCO Z104473976 [1,1,0,0,0,0|1,0,1]=4 65 B3R0.1 N#CCN Z1210869368 [1,1,0,0,0,0|2,0,0]=4 66 B3R0.1 NCCF Z1966571823 [1,1,0,0,0,0|2,0,0]=4 67 B3R0.1 NCCN Z104473714 [1,1,0,0,0,0|2,0,0]=4 68 B3R0.1 NCCO Z104473700 [1,1,0,0,0,0|1,0,1]=4 69 B3R0.1 NCCS Z104474494 [1,1,0,0,0,0|1,1,0]=4 70 B3R0.1 OCCS Z104473584 [1,1,0,0,0,0|1,0,1]=4 71 B5R0.1 C#CCC(=O)O Z295890060 [0,2,0,0,0,0|2,0,0]=4 72 B5R0.1 C#CCC(C)N Z3490223481 [0,2,0,0,0,0|2,0,0]=4 73 B5R0.1 C#CCC(C)O Z969111576 [0,2,0,0,0,0|1,0,1]=4 74 B5R0.1 C/C=C/C(=O)O Z104476026 [0,2,0,0,0,0|2,0,0]=4 75 B5R0.1 C=C(C)CCN Z1203582475 [0,2,0,0,0,0|2,0,0]=4 76 B5R0.1 C=CCC(C)N Z1269638561 [0,2,0,0,0,0|2,0,0]=4 77 B5R0.1 CC#CC(=O)N Z1203579284 [0,2,0,0,0,0|2,0,0]=4 78 B5R0.1 CC(=CC#N)C Z851014248 [0,2,0,0,0,0|2,0,0]=4 79 B5R0.1 CC(=CCN)C Z1827897919 [0,2,0,0,0,0|2,0,0]=4 80 B5R0.1 CC(=O)CCO Z906206900 [0,2,0,0,0,0|1,0,0]=3 81 B5R0.1 CC(C)CC#N Z104473272 [0,2,0,0,0,0|2,0,0]=4 82 B5R0.1 CC(C)CCO Z104473558 [0,2,0,0,0,0|1,0,1]=4 83 B5R0.1 CC(C)N=C=S Z56964589 [0,2,0,0,0,0|1,1,0]=4 84 B5R0.1 CC(C)NC=O Z1201617634 [0,2,0,0,0,0|1,0,0]=3 85 B5R0.1 CC(N)CC#N Z1267773800 [0,2,0,0,0,0|2,0,0]=4 86 B5R0.1 CC(N)CCO Z385458430 [0,2,0,0,0,0|2,0,0]=4 87 B5R0.1 CC(O)CC#N Z847151284 [0,2,0,0,0,0|1,0,1]=4 88 B5R0.1 CC(O)CCN Z802904114 [0,2,0,0,0,0|1,0,1]=4 89 B5R0.1 CC(O)CCO Z104473530 [0,2,0,0,0,0|1,0,1]=4 90 B5R0.1 CCCC(=O)N Z33546461 [0,2,0,0,0,0|2,0,0]=4 91 B5R0.1 CCCC(=O)O Z104495380 [0,2,0,0,0,0|2,0,0]=4 92 B5R0.1 CCCC(C)N Z2417819590 [0,2,0,0,0,0|2,0,0]=4 93 B5R0.1 CCOC(=O)N Z33546369 [0,2,0,0,0,0|2,0,0]=4 94 B5R0.1 CN(C)CCF Z5487577684 [0,2,0,0,0,0|2,0,0]=4 95 B5R0.1 CN(C)CCO Z104473552 [0,2,0,0,0,0|1,0,1]=4 96 B5R0.1 CN(C)CCS Z362025514 [0,2,0,0,0,0|1,1,0]=4 97 B5R0.1 CNCC(=O)N Z415678308 [0,2,0,0,0,0|2,0,0]=4 98 B5R0.1 CNCC(=O)O Z104480276 [0,2,0,0,0,0|2,0,0]=4 99 B5R0.1 CNCC(C)C Z951367674 [0,2,0,0,0,0|2,0,0]=4 100 B5R0.1 CNCC(C)N Z1413780485 [0,2,0,0,0,0|2,0,0]=4 101 B5R0.1 CNCC(C)O Z138692700 [0,2,0,0,0,0|1,0,1]=4 102 B5R0.1 COCC(=O)N Z33546778 [0,2,0,0,0,0|2,0,0]=4 103 B5R0.1 COCC(=O)O Z104477404 [0,2,0,0,0,0|2,0,0]=4 104 B5R0.1 COCC(C)O Z825742124 [0,2,0,0,0,0|1,0,1]=4 105 B5R0.1 COC[C@@H](C)N Z1270482298 [0,2,0,0,0,0|2,0,0]=4 106 B5R0.1 COC[C@H](C)N Z1270502316 [0,2,0,0,0,0|2,0,0]=4 107 B5R0.1 CS(=O)CC#N Z1198176972 [0,2,0,0,0,0|0,0,0]=2 108 B5R0.1 CS(=O)CCN Z802568576 [0,2,0,0,0,0|0,0,0]=2 109 B5R0.1 CSCC(=O)N Z33545668 [0,2,0,0,0,0|2,0,0]=4 110 B5R0.1 CSCC(C)O Z732208306 [0,2,0,0,0,0|1,0,1]=4 111 B5R0.1 CSCS(=O)C Z1255438413 [0,2,0,0,0,0|0,0,0]=2 112 B5R0.1 C[C@@H](N)CCO Z1526453858 [0,2,0,0,0,0|2,0,0]=4 113 B5R0.1 C[C@@H](O)CCN Z1860991703 [0,2,0,0,0,0|1,0,1]=4 114 B5R0.1 N#CCC(=O)N Z56896153 [0,2,0,0,0,0|2,0,0]=4 115 B5R0.1 N#CCC(=O)O Z104476112 [0,2,0,0,0,0|2,0,0]=4 116 B5R0.1 NC(=O)CCO Z431951940 [0,2,0,0,0,0|2,0,0]=4 117 B5R0.1 NCCC(=O)N Z415728050 [0,2,0,0,0,0|2,0,0]=4 118 B5R0.1 NCCC(=O)O Z57127544 [0,2,0,0,0,0|2,0,0]=4 119 B5R0.1 NOCC(=O)O Z90662171 [0,2,0,0,0,0|2,0,0]=4 120 B5R0.1 O=C(O)CCCl Z203045320 [0,2,0,0,0,0|2,0,0]=4 121 B5R0.1 O=C(O)CCS Z104474322 [0,2,0,0,0,0|2,0,0]=4 122 B5R0.1 O=C(O)CNO Z1205493750 [0,2,0,0,0,0|2,0,0]=4 123 B5R0.3 C/N=C(\C)/NC Z1431002714 [0,2,0,0,0,0|2,0,0]=4 124 B5R0.3 C/N=C(\N)/NC Z1089996530 [0,2,0,0,0,0|2,0,0]=4 125 B5R0.3 C/N=C(\N)/SC Z107728770 [0,2,0,0,0,0|2,0,0]=4 126 B5R0.3 C=C(CC)CN Z2238934536 [0,2,0,0,0,0|2,0,0]=4 127 B5R0.3 CC(C#N)CO Z406338220 [0,2,0,0,0,0|2,0,0]=4 128 B5R0.3 CC(CN)CN Z951173758 [0,2,0,0,0,0|2,0,0]=4 129 B5R0.3 CC(CN)CO Z406342068 [0,2,0,0,0,0|1,0,1]=4 130 B5R0.3 CC(CO)CS Z1262475362 [0,2,0,0,0,0|1,0,1]=4 131 B5R0.3 CCC(=O)CC Z104476878 [0,2,0,0,0,0|1,0,0]=3 132 B5R0.3 CCC(=O)CN Z1203579016 [0,2,0,0,0,0|1,0,0]=3 133 B5R0.3 CCC(=O)NN Z56886418 [0,2,0,0,0,0|2,0,0]=4 134 B5R0.3 CCC(C)CN Z2350903977 [0,2,0,0,0,0|2,0,0]=4 135 B5R0.3 CCC(C)NC Z594038230 [0,2,0,0,0,0|2,0,0]=4 136 B5R0.3 CCC(N)CN Z1263714131 [0,2,0,0,0,0|2,0,0]=4 137 B5R0.3 CCC(N)CO Z104474862 [0,2,0,0,0,0|2,0,0]=4 138 B5R0.3 CCC(O)CN Z419084746 [0,2,0,0,0,0|1,0,1]=4 139 B5R0.3 CCC(O)CO Z600450538 [0,2,0,0,0,0|1,0,1]=4 140 B5R0.3 CCN(C)C=O Z1258520870 [0,2,0,0,0,0|1,0,0]=3 141 B5R0.3 CCN(C)N=O Z1198147516 [0,2,0,0,0,0|1,0,0]=3 142 B5R0.3 CC[C@@H](N)CO Z1203162359 [0,2,0,0,0,0|2,0,0]=4 143 B5R0.3 CC[C@H](N)CO Z1203162358 [0,2,0,0,0,0|2,0,0]=4 144 B5R0.3 CNC(=O)CCl Z56891219 [0,2,0,0,0,0|1,0,0]=3 145 B5R0.3 CNC(=O)CN Z57981102 [0,2,0,0,0,0|1,0,0]=3 146 B5R0.3 CNC(=O)CO Z431952700 [0,2,0,0,0,0|1,0,0]=3 147 B5R0.3 CNC(=O)CS Z1203730878 [0,2,0,0,0,0|1,0,0]=3 148 B5R0.3 CNC(C)CN Z941154208 [0,2,0,0,0,0|2,0,0]=4 149 B5R0.3 COC(=O)CN Z57042020 [0,2,0,0,0,0|1,0,0]=3 150 B5R0.3 COC(C)CN Z1795817756 [0,2,0,0,0,0|1,0,1]=4 151 B5R0.3 COC(C)CO Z1198150719 [0,2,0,0,0,0|1,0,1]=4 152 B5R0.3 CSC(C)CN Z844632970 [0,2,0,0,0,0|1,1,0]=4 153 B5R0.3 CSC(C)CO Z1273053291 [0,2,0,0,0,0|1,0,1]=4 154 B5R0.3 NC(CO)CO Z1203577940 [0,2,0,0,0,0|2,0,0]=4 155 B5R0.3 NCC(=O)CN Z1198147360 [0,2,0,0,0,0|1,0,0]=3 156 B5R0.3 NCC(F)CN Z2733320873 [0,2,0,0,0,0|2,0,0]=4 157 B5R0.3 NCC(N)CN Z1203578196 [0,2,0,0,0,0|2,0,0]=4 158 B5R0.3 NCC(O)CF Z2311274712 [0,2,0,0,0,0|1,0,1]=4 159 B5R0.3 O=C(CO)CO Z1255442144 [0,2,0,0,0,0|1,0,0]=3 160 B5R0.3 OCC(O)CO Z104473548 [0,2,0,0,0,0|1,0,1]=4 161 B5R0.3 OCC(O)CS Z1255382958 [0,2,0,0,0,0|1,0,1]=4 162 B5R0.4 C#CC(C)(C)O Z1245735173 [0,2,0,0,0,0|1,0,1]=4 163 B5R0.4 C=CC(C)(C)N Z2940715337 [0,2,0,0,0,0|2,0,0]=4 164 B5R0.4 C=CS(=O)(=O)C Z608051272 [0,2,0,0,0,0|0,0,2]=4 165 B5R0.4 CC(C)(C)C#N Z278179882 [0,2,0,0,0,0|2,0,0]=4 166 B5R0.4 CC(C)(C)CN Z291234094 [0,2,0,0,0,0|2,0,0]=4 167 B5R0.4 CC(C)(C)CO Z397587176 [0,2,0,0,0,0|1,0,1]=4 168 B5R0.4 CC(C)(F)C#N Z1198369138 [0,2,0,0,0,0|2,0,0]=4 169 B5R0.4 CC(C)(N)C#N Z57176535 [0,2,0,0,0,0|2,0,0]=4 170 B5R0.4 CC(C)(N)CN Z1266854946 [0,2,0,0,0,0|2,0,0]=4 171 B5R0.4 CC(C)(O)C#N Z104473082 [0,2,0,0,0,0|1,0,1]=4 172 B5R0.4 CC(C)(O)CO Z600454414 [0,2,0,0,0,0|1,0,1]=4 173 B5R0.4 CC(F)(F)CN Z1201623622 [0,2,0,0,0,0|2,0,0]=4 174 B5R0.4 CCC(C)(C)N Z104480062 [0,2,0,0,0,0|2,0,0]=4 175 B5R0.4 CCC(C)(C)O Z104473496 [0,2,0,0,0,0|1,0,1]=4 176 B5R0.4 CCS(=O)(=O)N Z54886646 [0,2,0,0,0,0|1,0,1]=4 177 B5R0.4 CNS(=O)(=O)C Z54078255 [0,2,0,0,0,0|0,0,1]=3 178 B5R0.4 CNS(=O)(=O)N Z56762361 [0,2,0,0,0,0|1,0,1]=4 179 B5R0.4 COS(=O)(=O)C Z133684226 [0,2,0,0,0,0|0,0,1]=3 180 B5R0.4 COS(=O)(=O)N Z300238034 [0,2,0,0,0,0|1,0,1]=4 181 B5R0.4 CS(=O)(=O)NN Z283687760 [0,2,0,0,0,0|1,0,1]=4 182 B5R0.4 O=S(=O)([O-])CCl Z104476408 [0,2,0,0,0,0|1,0,1]=4 183 B5R0.5 CC(=N)N(C)C Z1428159819 [0,2,0,0,0,0|2,0,0]=4 184 B5R0.5 CC(=O)C(=O)O Z104495240 [0,2,0,0,0,0|1,0,1]=4 185 B5R0.5 CC(=O)C(C)N Z1263529525 [0,2,0,0,0,0|1,0,0]=3 186 B5R0.5 CC(Br)C(=O)O Z57127555 [0,2,0,0,0,0|2,0,0]=4 187 B5R0.5 CC(C)C(=N)N Z381357616 [0,2,0,0,0,0|2,0,0]=4 188 B5R0.5 CC(C)C(=O)N Z57046209 [0,2,0,0,0,0|1,0,0]=3 189 B5R0.5 CC(C)C(=O)O Z104473380 [0,2,0,0,0,0|1,0,0]=3 190 B5R0.5 CC(C)[N+](=O)[O-] Z104474978 [0,2,0,0,0,0|1,0,0]=3 191 B5R0.5 CC(Cl)C(=O)N Z56924427 [0,2,0,0,0,0|2,0,0]=4 192 B5R0.5 CC(Cl)C(=O)O Z147646840 [0,2,0,0,0,0|2,0,0]=4 193 B5R0.5 CC(N)C(=O)N Z54749436 [0,2,0,0,0,0|2,0,0]=4 194 B5R0.5 CC(N)C(=O)O Z57396987 [0,2,0,0,0,0|2,0,0]=4 195 B5R0.5 CC(N)C(C)N Z2335631664 [0,2,0,0,0,0|2,0,0]=4 196 B5R0.5 CC(O)C(=O)N Z57206008 [0,2,0,0,0,0|2,0,0]=4 197 B5R0.5 CC(O)C(C)O Z104473532 [0,2,0,0,0,0|1,0,1]=4 198 B5R0.5 CC(S)C(=O)O Z104477082 [0,2,0,0,0,0|2,0,0]=4 199 B5R0.5 CN(C)C(=N)N Z1839480548 [0,2,0,0,0,0|2,0,0]=4 200 B5R0.5 CN(C)C(=S)N Z56347524 [0,2,0,0,0,0|1,1,0]=4 201 B5R0.5 C[C@@H](N)C(=O)O Z802692914 [0,2,0,0,0,0|2,0,0]=4 202 B5R0.5 C[C@H](N)C(=O)N Z359371050 [0,2,0,0,0,0|2,0,0]=4 203 B5R0.5 C[C@H](N)C(=O)O Z756424912 [0,2,0,0,0,0|2,0,0]=4 204 B5R0.5 NC(=O)C(F)F Z33546481 [0,2,0,0,0,0|2,0,0]=4 205 B5R0.5 O=C(O)C(Cl)Cl Z104476414 [0,2,0,0,0,0|2,0,0]=4 206 B5R0.5 O=C(O)C(F)F Z104474070 [0,2,0,0,0,0|2,0,0]=4 207 B5R1.2 NC1CCC1 Z1266823158 [0,1,0,1,0,0|2,0,0]=4 208 B5R1.2 NC1COC1 Z317054188 [0,1,0,1,0,0|2,0,0]=4 209 B5R1.2 O=C1CCO1 Z1089877620 [0,1,0,1,0,0|1,0,0]=3 210 B5R1.2 OC1CNC1 Z1012638850 [0,1,0,1,0,0|1,0,1]=4 211 B5R1.2 OC1COC1 Z1123686553 [0,1,0,1,0,0|1,0,1]=4 212 B5R1.3 CNC1CC1 Z138412880 [0,1,0,1,0,0|2,0,0]=4 213 B5R1.3 ClCC1CO1 Z104473190 [0,1,0,1,0,0|1,0,1]=4 214 B5R1.3 N#CC1CC1 Z247612572 [0,1,0,1,0,0|2,0,0]=4 215 B5R1.3 OCC1CC1 Z104479000 [0,1,0,1,0,0|1,0,1]=4 216 B5R1.3 OCC1CO1 Z104476180 [0,1,0,1,0,0|1,0,1]=4 217 B5R1.3 OC[C@@H]1CO1 Z1222330631 [0,1,0,1,0,0|1,0,1]=4 218 B5R1.3 OC[C@H]1CO1 Z1222330633 [0,1,0,1,0,0|1,0,1]=4 219 B5R1.4 CC1CC1N Z406520774 [0,1,0,1,0,0|2,0,0]=4 220 B5R1.4 C[C@@H]1C[C@H]1N Z993905302 [0,1,0,1,0,0|2,0,0]=4