0 B7R1.2 C=C1C=CC(=O)O1 C07090 [0,0,0,0,0,0|1,0,2]=3 1 B7R1.2 O=C1C=CC(=O)N1 C07272 [0,0,0,0,0,0|1,0,2]=3 2 B7R1.2 O=C1CCC(=O)N1 C07273 [0,0,0,0,0,0|1,0,0]=1 3 B7R1.2 O=C1CCC(=O)O1 C19524 [0,0,0,0,0,0|0,0,0]=0 4 B7R1.2 O=C1CNC(=O)N1 C05146 [0,0,0,0,0,0|2,0,0]=2 5 B7R1.2 O=C1CSC(=S)N1 C07280 [0,0,0,0,0,0|2,1,0]=3 6 B6R1.2 CC1=NCCC1 C20808 [1,0,0,0,0,0|2,0,1]=4 7 B6R1.2 O=C1C=CCO1 C17601 [1,0,0,0,0,0|2,0,0]=3 8 B6R1.2 O=C1C=CNO1 C20891 [1,0,0,0,0,0|1,0,2]=4 9 B6R1.2 O=C1CC=CO1 C17602 [1,0,0,0,0,0|0,0,1]=2 10 B6R1.2 O=C1CCCC1 C00557 [1,0,0,0,0,0|1,0,1]=3 11 B6R1.2 O=C1CCCO1 C01770 [1,0,0,0,0,0|0,0,1]=2 12 B6R1.2 O=C1CNC=N1 C06195 [1,0,0,0,0,0|2,0,0]=3 13 B6R1.2 O=C1NC=CN1 C20382 [1,0,0,0,0,0|2,0,1]=4 14 B6R1.2 O=C1NCCO1 C06695 [1,0,0,0,0,0|1,0,1]=3 15 B6R1.2 O=C1OCCO1 C20363 [1,0,0,0,0,0|1,0,1]=3 16 B8R1.1 CC1=CC=C(C=O)O1 C11115 [0,1,0,0,0,0|1,0,2]=4 17 B8R1.18 CN1CC(=O)NC1=N C00791 [0,1,0,0,0,0|3,0,0]=4 18 B8R1.18 CN1CC(=O)NC1=O C02565 [0,1,0,0,0,0|2,0,0]=3 19 B8R1.18 [*][C@@H]1NC(=O)NC1=O C19825 [0,1,0,0,0,0|2,0,0]=3 20 B8R1.18 [*][C@H]1NC(=O)NC1=O C19824 [0,1,0,0,0,0|2,0,0]=3 21 B8R1.51 N[Pt]1(N)OCC(=O)O1 C12862 [0,1,0,0,0,0|3,0,0]=4 22 B6R0.2 CC(=O)CC(=O)O C00164 [0,0,1,0,0,0|2,0,0]=3 23 B6R0.2 CC(=O)CC(=O)[O-] C17688 [0,0,1,0,0,0|2,0,0]=3 24 B6R0.2 CC(=O)CC(C)=O C15499 [0,0,1,0,0,0|1,0,0]=2 25 B6R0.2 CC(=O)CC(C)C C19263 [0,0,1,0,0,0|2,0,1]=4 26 B6R0.2 CC(=O)CC(N)=O C11106 [0,0,1,0,0,0|2,0,0]=3 27 B6R0.2 NC(=O)CC(=O)O C04131 [0,0,1,0,0,0|3,0,0]=4 28 B6R0.2 NC(=O)NC(=O)O C01010 [0,0,1,0,0,0|3,0,0]=4 29 B6R0.2 NC(=O)NC(N)=O C06555 [0,0,1,0,0,0|3,0,0]=4 30 B6R0.2 O=C(O)CC(=O)O C00383 [0,0,1,0,0,0|3,0,0]=4 31 B6R0.2 O=C(O)CC(=O)O C02028 [0,0,1,0,0,0|3,0,0]=4 32 B6R0.2 O=C(O)CC(=O)O C04025 [0,0,1,0,0,0|3,0,0]=4 33 B6R0.2 [*]C(=O)CC(=O)O C01656 [0,0,1,0,0,0|3,0,0]=4 34 B6R0.4 CC(C)CCC=O C02373 [0,0,1,0,0,0|2,0,1]=4 35 B6R0.4 CCCCC(=O)O C00803 [0,0,1,0,0,0|1,0,1]=3 36 B6R0.4 CCCCC(N)=O C01842 [0,0,1,0,0,0|2,0,1]=4 37 B6R0.4 CCNCC(=O)O C11735 [0,0,1,0,0,0|2,0,1]=4 38 B6R0.4 CSCCC(=O)O C08276 [0,0,1,0,0,0|2,0,0]=3 39 B6R0.4 N=CNCC(=O)O C02718 [0,0,1,0,0,0|2,0,0]=3 40 B6R0.4 NCCCC(=O)O C00334 [0,0,1,0,0,0|1,0,1]=3 41 B6R0.4 O=C(O)CCCO C00989 [0,0,1,0,0,0|0,0,2]=3 42 B6R0.4 O=C(O)CCCO C01991 [0,0,1,0,0,0|0,0,2]=3 43 B6R0.4 O=C(O)CCCS C21736 [0,0,1,0,0,0|0,1,1]=3 44 B6R0.4 O=CCCC(=O)O C00232 [0,0,1,0,0,0|0,0,0]=1 45 B6R1.5 CC1CC(=O)O1 C19201 [0,0,0,0,1,0|1,0,1]=3 46 B8R1.3 O=C1C=CC(=O)C=C1 C00472 [0,0,0,0,0,1|1,0,2]=4 47 B8R1.3 O=C1C=CC(=O)NN1 C18474 [0,0,0,0,0,1|1,0,2]=4 48 B8R1.3 O=C1CCC(=O)CC1 C08063 [0,0,0,0,0,1|1,0,0]=2 49 B8R1.3 O=C1CNC(=O)CN1 C02777 [0,0,0,0,0,1|2,0,0]=3 50 B8R1.4 C[C@H]1CC=CC(=O)O1 C08502 [0,0,0,0,0,1|1,0,2]=4 51 B8R1.4 O=C1C=CNC(=O)N1 C00106 [0,0,0,0,0,1|1,0,2]=4 52 B8R1.4 O=C1CCCC(=O)C1 C01066 [0,0,0,0,0,1|1,0,0]=2 53 B8R1.4 O=C1CCCC(=O)N1 C07275 [0,0,0,0,0,1|1,0,0]=2 54 B8R1.4 O=C1CCCC(O)C1 C03228 [0,0,0,0,0,1|1,0,2]=4 55 B8R1.4 O=C1CCNC(=O)N1 C00429 [0,0,0,0,0,1|1,0,0]=2 56 B5R0.1 C#CCC(=O)O C06144 [1,0,1,0,0,0|0,0,2]=4 57 B5R0.1 C=COC(C)=O C19309 [1,0,1,0,0,0|0,0,1]=3 58 B5R0.1 C=COC(C)=O C19546 [1,0,1,0,0,0|0,0,1]=3 59 B5R0.1 CC(C)=CC=O C07330 [1,0,1,0,0,0|2,0,0]=4 60 B5R0.1 CCCC(=O)O C00246 [1,0,1,0,0,0|0,0,1]=3 61 B5R0.1 CCCC(C)=O C01949 [1,0,1,0,0,0|1,0,1]=4 62 B5R0.1 CCNC(C)=O C21404 [1,0,1,0,0,0|1,0,1]=4 63 B5R0.1 CCOC(C)=O C00849 [1,0,1,0,0,0|0,0,1]=3 64 B5R0.1 CCOC(N)=O C01537 [1,0,1,0,0,0|1,0,1]=4 65 B5R0.1 CNCC(=O)O C00213 [1,0,1,0,0,0|1,0,1]=4 66 B5R0.1 CSCC(=O)O C03173 [1,0,1,0,0,0|1,0,1]=4 67 B5R0.1 C\C=C\C(=O)O C01771 [1,0,1,0,0,0|1,0,1]=4 68 B5R0.1 NCCC(=O)O C00099 [1,0,1,0,0,0|1,0,0]=3 69 B5R0.1 NCCC(N)=O C19779 [1,0,1,0,0,0|2,0,0]=4 70 B5R0.1 NCCS(=O)O C00519 [1,0,1,0,0,0|2,0,0]=4 71 B5R0.1 N\C=C/C(=O)O C20253 [1,0,1,0,0,0|1,0,1]=4 72 B5R0.1 O=C(O)CCO C01013 [1,0,1,0,0,0|0,0,1]=3 73 B5R0.1 O=C(O)\C=C/Cl C06615 [1,0,1,0,0,0|1,0,1]=4 74 B5R0.1 O=C(O)\C=C\Cl C06614 [1,0,1,0,0,0|1,0,1]=4 75 B5R0.1 O=C(O)\C=C\O C12069 [1,0,1,0,0,0|0,0,2]=4 76 B5R0.1 O=CCC(=O)O C00222 [1,0,1,0,0,0|0,0,0]=2 77 B5R0.1 [*]C(=O)OCC C04202 [1,0,1,0,0,0|1,0,1]=4 78 B5R0.1 [*]CCC(=O)O C00347 [1,0,1,0,0,0|1,0,0]=3 79 B5R0.1 [*]CCC(=O)O C00638 [1,0,1,0,0,0|1,0,0]=3 80 B5R0.1 [*]\C=C\C(=O)O C11823 [1,0,1,0,0,0|1,0,1]=4 81 B5R0.2 NCCCC=O C00555 [1,0,1,0,0,0|1,0,1]=4 82 B5R0.2 NCCCC=O C02903 [1,0,1,0,0,0|1,0,1]=4 83 B5R0.2 O=CCCC=O C16835 [1,0,1,0,0,0|0,0,0]=2 84 B5R0.3 C=CC(=O)OC C19443 [1,0,1,0,0,0|2,0,0]=4 85 B5R0.3 CCC(C)C=O C02223 [1,0,1,0,0,0|1,0,1]=4 86 B5R1.1 C1=COC=C1 C14275 [2,0,0,0,0,0|0,0,2]=4 87 B5R1.1 C1=NCCC1 C15668 [2,0,0,0,0,0|1,0,1]=4 88 B7R0.2 CCC(=O)CC(=O)O C02233 [0,1,1,0,0,0|1,0,0]=3 89 B7R0.2 COC(=O)NC(N)=O C10899 [0,1,1,0,0,0|2,0,0]=4 90 B7R0.9 CC(=O)OP(=O)(O)O C00227 [0,1,1,0,0,0|2,0,0]=4 91 B7R0.16 CC(=O)C(N)C(=O)O C03214 [0,1,1,0,0,0|2,0,0]=4 92 B7R0.16 CC(=O)[C@H](N)C(=O)O C03508 [0,1,1,0,0,0|2,0,0]=4 93 B7R0.4 CC(=O)NCCC=O C18170 [0,1,1,0,0,0|1,0,0]=3 94 B7R0.4 CCCCCC(=O)O C01585 [0,1,1,0,0,0|1,0,1]=4 95 B7R0.4 CNCCCC(=O)O C15987 [0,1,1,0,0,0|1,0,1]=4 96 B7R0.4 NCCCCC(=O)O C00431 [0,1,1,0,0,0|1,0,1]=4 97 B7R0.4 O=C(O)CCCCO C02804 [0,1,1,0,0,0|0,0,2]=4 98 B7R0.4 O=CCCCC(=O)O C03273 [0,1,1,0,0,0|0,0,0]=2 99 B7R0.6 CC(=O)\C=C/C(=O)O C07091 [0,1,1,0,0,0|0,0,2]=4 100 B7R0.6 CC(C)CCC(=O)O C21399 [0,1,1,0,0,0|1,0,1]=4 101 B7R0.6 N=C(N)NCC(=O)O C00581 [0,1,1,0,0,0|2,0,0]=4 102 B7R0.6 NC(=O)\C=C/C(=O)O C01596 [0,1,1,0,0,0|0,0,2]=4 103 B7R0.6 O=C(O)C#CC(=O)O C03248 [0,1,1,0,0,0|0,0,2]=4 104 B7R0.6 O=C(O)CCC(=O)O C00042 [0,1,1,0,0,0|0,0,0]=2 105 B7R0.6 O=C(O)CC[N+](=O)[O-] C05669 [0,1,1,0,0,0|1,0,0]=3 106 B7R0.6 O=C(O)\C=C/C(=O)O C01384 [0,1,1,0,0,0|0,0,2]=4 107 B7R0.6 O=C(O)\C=C\C(=O)O C00122 [0,1,1,0,0,0|0,0,2]=4 108 B7R0.6 [*]C(=O)NCC(=O)O C02055 [0,1,1,0,0,0|1,0,0]=3 109 B7R0.8 O=CCOP(=O)(O)O C21614 [0,1,1,0,0,0|2,0,0]=4 110 B7R1.1 O=CC1=CC=CO1 C14279 [1,1,0,0,0,0|0,0,2]=4 111 B7R1.4 C=C1CCOC1=O C20578 [1,1,0,0,0,0|0,0,2]=4 112 B7R1.4 CN1CCCC1=O C11118 [1,1,0,0,0,0|1,0,1]=4 113 B7R1.4 NC1CCOC1=O C02926 [1,1,0,0,0,0|0,0,1]=3 114 B7R1.4 NC1CONC1=O C06682 [1,1,0,0,0,0|2,0,0]=4 115 B7R1.4 N[C@H]1CCOC1=O C19777 [1,1,0,0,0,0|0,0,1]=3 116 B7R1.4 [C@@H]1(N)CONC1=O C08057 [1,1,0,0,0,0|2,0,0]=4 117 B7R1.14 O=S1(=O)CCCO1 C19296 [1,1,0,0,0,0|1,0,1]=4 118 B7R1.15 O=C1C=C(O)C1=O C20592 [0,1,0,0,1,0|0,0,2]=4 119 B9R1.34 O=C1C=C(O)CC(O)C1 C06719 [0,1,0,0,0,1|1,0,1]=4 120 B9R1.34 O=C1CC(=O)NC(=O)N1 C00813 [0,1,0,0,0,1|1,0,1]=4 121 B9R1.21 O=CC1=CC=C(C=O)O1 C20899 [0,2,0,0,0,0|0,0,2]=4 122 B9R1.22 O=C1C[C@H](O)[C@@H](CO)O1 C02674 [0,2,0,0,0,0|0,0,2]=4 123 B9R1.35 O=C1CC[C@@H](C(=O)O)N1 C01879 [0,2,0,0,0,0|1,0,1]=4 124 B9R1.35 O=C1CC[C@H](C(=O)O)N1 C02237 [0,2,0,0,0,0|1,0,1]=4 125 B7R1.3 O=C1C=CCCC1 C02395 [0,0,1,1,0,0|2,0,0]=4 126 B7R1.3 O=C1CCCCO1 C02240 [0,0,1,1,0,0|1,0,1]=4 127 B7R1.18 O=C(O)[C@@H]1CCN1 C08267 [0,0,1,1,0,0|1,0,1]=4 128 B5R0.5 CC(=N)C(=O)O C20904 [0,0,1,0,1,0|2,0,0]=4 129 B5R0.5 CC(=O)C(=O)O C00022 [0,0,1,0,1,0|1,0,0]=3 130 B5R0.5 CC(=O)C(C)=O C00741 [0,0,1,0,1,0|0,0,0]=2 131 B5R0.5 CC(=O)C(C)O C00466 [0,0,1,0,1,0|0,0,2]=4 132 B5R0.5 CC(=O)N(C)C C20339 [0,0,1,0,1,0|2,0,0]=4 133 B5R0.5 CC(=O)[C@@H](C)O C00810 [0,0,1,0,1,0|0,0,2]=4 134 B5R0.5 CC(=O)[C@H](C)O C01769 [0,0,1,0,1,0|0,0,2]=4 135 B5R0.5 NC(=O)C(=O)O C01444 [0,0,1,0,1,0|2,0,0]=4 136 B5R0.5 O=C(O)C(=O)O C00209 [0,0,1,0,1,0|2,0,0]=4 137 B5R0.5 O=C([O-])C(=O)[O-] C17478 [0,0,1,0,1,0|2,0,0]=4 138 B5R0.5 [*]C(=O)C(=O)O C00161 [0,0,1,0,1,0|2,0,0]=4 139 B5R1.2 O=C1CCO1 C19297 [1,0,0,0,1,0|0,0,0]=2 140 B9R1.48 O=C1CCCCC(O)O1 C03241 [0,0,0,0,0,2|0,0,2]=4