0 B5R0.5 C=C(F)C(=O)O CS-W005285 [0,0,0,0,0,0|1,0,2]=3 1 B5R0.5 CC(=O)C(=O)[O-] CS-W016629 [0,0,0,0,0,0|0,0,3]=3 2 B5R0.5 C[C@@H](Cl)C(=O)O CS-0022394 [0,0,0,0,0,0|1,0,0]=1 3 B5R0.5 C[C@@H](N)C(N)=O CS-W022738 [0,0,0,0,0,0|2,0,0]=2 4 B5R0.5 O=C(O)C(=O)O CS-W004907 [0,0,0,0,0,0|1,0,1]=2 5 B5R0.5 OB(O)B(O)O CS-W004761 [0,0,0,0,0,0|3,0,1]=4 6 B4R0.1 C#C[C@@H](C)O CS-0094046 [1,0,0,0,0,0|1,0,1]=3 7 B4R0.1 CC(=N)NO CS-W008635 [1,0,0,0,0,0|2,0,1]=4 8 B4R0.1 CC(=O)CN CS-W004850 [1,0,0,0,0,0|2,0,0]=3 9 B4R0.1 CC(=O)CO CS-0017823 [1,0,0,0,0,0|1,0,0]=2 10 B4R0.1 CC(C)ON CS-W008733 [1,0,0,0,0,0|3,0,0]=4 11 B4R0.1 CC(N)CF CS-0107816 [1,0,0,0,0,0|2,0,1]=4 12 B4R0.1 CCC(=N)N CS-W019290 [1,0,0,0,0,0|2,0,0]=3 13 B4R0.1 CCS(=O)[O-] CS-0020098 [1,0,0,0,0,0|1,0,1]=3 14 B4R0.1 C[C@@H](O)CO CS-W020032 [1,0,0,0,0,0|0,0,1]=2 15 B4R0.1 C[C@H](N)CO CS-B1303 [1,0,0,0,0,0|1,0,1]=3 16 B4R0.1 C[C@H](O)CN CS-W019029 [1,0,0,0,0,0|1,0,1]=3 17 B4R0.1 C[C@H](O)CO CS-0011520 [1,0,0,0,0,0|0,0,1]=2 18 B4R0.1 N=C(O)CBr CS-W007330 [1,0,0,0,0,0|2,0,0]=3 19 B4R0.1 N=C(O)CO CS-W016686 [1,0,0,0,0,0|1,0,0]=2 20 B4R0.1 ON=C(Br)Br CS-W008748 [1,0,0,0,0,0|3,0,0]=4 21 B4R0.1 [C@@H](C)(N)CN CS-W008537 [1,0,0,0,0,0|2,0,1]=4 22 B4R0.1 [C@H](C)(O)CCl CS-W005784 [1,0,0,0,0,0|1,0,1]=3 23 B6R0.3 C=CC(C)C(=O)O CS-0006592 [0,1,0,0,0,0|1,0,0]=2 24 B6R0.3 CC(C)C(=N)NO CS-W011311 [0,1,0,0,0,0|2,0,0]=3 25 B6R0.3 CC(C)C(=O)NN CS-0053723 [0,1,0,0,0,0|2,0,0]=3 26 B6R0.3 CC(C)[C@@H](N)CO CS-D0610 [0,1,0,0,0,0|2,0,1]=4 27 B6R0.3 CCC(N)C(=O)O CS-W011306 [0,1,0,0,0,0|1,0,0]=2 28 B6R0.3 CC[C@H](N)C(=O)O CS-0044026 [0,1,0,0,0,0|1,0,0]=2 29 B6R0.3 CC[C@H](N)C(N)=O CS-B0864 [0,1,0,0,0,0|2,0,0]=3 30 B6R0.3 CN(C)C(=O)CBr CS-W017882 [0,1,0,0,0,0|3,0,0]=4 31 B6R0.3 CN(C)C(=O)CN CS-0041045 [0,1,0,0,0,0|3,0,0]=4 32 B6R0.3 CN[C@H](C)C(=O)O CS-0094542 [0,1,0,0,0,0|1,0,0]=2 33 B6R0.3 COC(=O)C(C)N CS-W011040 [0,1,0,0,0,0|1,0,0]=2 34 B6R0.3 COC(=O)[C@H](C)N CS-W008772 [0,1,0,0,0,0|1,0,0]=2 35 B6R0.3 N[C@H](CCl)C(=O)O CS-0100201 [0,1,0,0,0,0|1,0,0]=2 36 B6R0.3 N[C@H](CS)C(=O)O CS-0046802 [0,1,0,0,0,0|1,0,0]=2 37 B6R0.3 N[C@H](CS)C(=O)O CS-W002074 [0,1,0,0,0,0|1,0,0]=2 38 B6R0.3 N[C@H](CS)C(=O)O CS-W019341 [0,1,0,0,0,0|1,0,0]=2 39 B6R0.3 [C@@H](C)(Cl)C(=O)OC CS-W011191 [0,1,0,0,0,0|1,0,0]=2 40 B6R0.3 [C@@H](C)(NC)C(=O)O CS-W016642 [0,1,0,0,0,0|1,0,0]=2 41 B6R0.3 [C@H](C)(N)C(=O)OC CS-W007986 [0,1,0,0,0,0|1,0,0]=2 42 B6R0.3 [C@H](C)(O)[C@H](N)CO CS-W013681 [0,1,0,0,0,0|1,0,1]=3 43 B6R0.3 [C@H](N)(CO)C(=N)O CS-W008254 [0,1,0,0,0,0|2,0,0]=3 44 B6R0.7 CC(C)(C)C(N)=S CS-0044786 [0,1,0,0,0,0|2,1,0]=4 45 B6R0.7 CC(C)(C)S(N)=O CS-W008628 [0,1,0,0,0,0|3,0,0]=4 46 B6R0.7 CC(C)S(N)(=O)=O CS-W005008 [0,1,0,0,0,0|2,0,1]=4 47 B6R0.7 O=C(O)C(F)(F)F CS-0103532 [0,1,0,0,0,0|2,0,0]=3 48 B6R0.7 O=C(O)C(F)(F)F CS-W017765 [0,1,0,0,0,0|2,0,0]=3 49 B6R0.7 O=C([O-])C(F)(F)Cl CS-D1772 [0,1,0,0,0,0|2,0,1]=4 50 B6R0.7 O=C([O-])C(F)(F)F CS-W007421 [0,1,0,0,0,0|2,0,1]=4 51 B6R1.11 O=S([O-])C1CC1 CS-W023133 [0,0,0,1,0,0|2,0,1]=4 52 B6R1.11 OB(O)C1CC1 CS-D1018 [0,0,0,1,0,0|2,0,1]=4 53 B6R0.2 CC(=O)NC(C)C CS-M3536 [0,0,0,0,0,1|2,0,0]=3 54 B6R0.2 CC(=O)\C=C(\C)N CS-0095595 [0,0,0,0,0,1|2,0,1]=4 55 B6R0.2 CC(=O)\C=C(\C)[O-] CS-0035182 [0,0,0,0,0,1|1,0,2]=4 56 B6R0.2 CC(=O)\C=C(\C)[O-] CS-0085625 [0,0,0,0,0,1|1,0,2]=4 57 B6R0.2 CC(O)CC(=O)[O-] CS-W011168 [0,0,0,0,0,1|0,0,1]=2 58 B6R0.2 C[C@H](O)C[C@H](C)O CS-0085738 [0,0,0,0,0,1|1,0,1]=3 59 B6R0.2 [C@H](C)(O)CC(=O)[O-] CS-W016567 [0,0,0,0,0,1|0,0,1]=2 60 B3R0.1 CCON CS-0017502 [2,0,0,0,0,0|2,0,0]=4 61 B3R0.2 CC(=O)[O-] CS-0084981 [2,0,0,0,0,0|0,0,1]=3 62 B3R0.2 CC(N)=S CS-W018499 [2,0,0,0,0,0|1,1,0]=4 63 B3R0.2 CS(=O)[O-] CS-0019422 [2,0,0,0,0,0|1,0,1]=4 64 B3R0.2 O=C([O-])[O-] CS-B1764 [2,0,0,0,0,0|0,0,2]=4 65 B5R0.1 CC#CC(=O)O CS-W007936 [1,1,0,0,0,0|0,0,1]=3 66 B5R0.1 CC(=O)CC#N CS-W020196 [1,1,0,0,0,0|1,0,1]=4 67 B5R0.1 CC(=O)CCCl CS-W022162 [1,1,0,0,0,0|1,0,0]=3 68 B5R0.1 CCCB(O)O CS-W007470 [1,1,0,0,0,0|1,0,1]=4 69 B5R0.1 CCOC(=N)N CS-W019160 [1,1,0,0,0,0|2,0,0]=4 70 B5R0.1 CCOC(=S)[S-] CS-W020193 [1,1,0,0,0,0|0,2,0]=4 71 B5R0.1 CN(C)NC=O CS-M2144 [1,1,0,0,0,0|2,0,0]=4 72 B5R0.1 CNCC(=O)O CS-W013507 [1,1,0,0,0,0|0,0,0]=2 73 B5R0.1 COCC(=O)O CS-W020123 [1,1,0,0,0,0|0,0,0]=2 74 B5R0.1 COC[C@H](C)O CS-0031378 [1,1,0,0,0,0|0,0,1]=3 75 B5R0.1 C[C@@H](N)CCO CS-W013746 [1,1,0,0,0,0|1,0,1]=4 76 B5R0.1 N=C(O)CCN CS-W007497 [1,1,0,0,0,0|1,0,0]=3 77 B5R0.1 O=C(O)\C=C\Br CS-0063842 [1,1,0,0,0,0|0,0,2]=4 78 B5R0.3 CC(CO)CO CS-0021060 [1,1,0,0,0,0|0,0,1]=3 79 B5R0.3 CCC(=N)NO CS-D0340 [1,1,0,0,0,0|1,0,0]=3 80 B5R0.3 CC[C@H](O)CO CS-0031373 [1,1,0,0,0,0|0,0,1]=3 81 B5R0.3 COC(C)CO CS-W011348 [1,1,0,0,0,0|0,0,1]=3 82 B5R0.3 NCC(O)CN CS-W007600 [1,1,0,0,0,0|1,0,1]=4 83 B5R0.3 NC[C@H](O)CCl CS-W021152 [1,1,0,0,0,0|1,0,1]=4 84 B5R0.3 NNC(=O)CO CS-W006527 [1,1,0,0,0,0|1,0,0]=3 85 B5R0.3 OC[C@@H](O)CCl CS-W018500 [1,1,0,0,0,0|0,0,1]=3 86 B5R0.3 [C@H](O)(CN)CO CS-W017771 [1,1,0,0,0,0|0,0,1]=3 87 B5R0.3 [C@H](O)(CO)CCl CS-W011275 [1,1,0,0,0,0|0,0,1]=3 88 B5R0.4 CC(C)(C)NO CS-W022903 [1,1,0,0,0,0|2,0,0]=4 89 B5R0.4 CC(C)(O)CCl CS-0030576 [1,1,0,0,0,0|1,0,1]=4 90 B5R0.4 CC(C)(O)CO CS-W005057 [1,1,0,0,0,0|0,0,1]=3 91 B7R0.2 C=C\C(O)=N\C(C)C CS-W011259 [0,1,0,0,0,1|2,0,0]=4 92 B7R0.2 COC(=O)CC(=O)O CS-W007829 [0,1,0,0,0,1|0,0,2]=4 93 B7R0.2 NC[C@@H](O)CC(=O)O CS-W023137 [0,1,0,0,0,1|0,0,0]=2 94 B7R0.2 [C@H](C)(O)CC(=O)OC CS-W011223 [0,1,0,0,0,1|0,0,0]=2 95 B7R0.2 [C@H](O)(CN)CC(=O)O CS-W005749 [0,1,0,0,0,1|0,0,0]=2 96 B7R0.9 CS(=O)(=O)CC(=O)O CS-W004723 [0,1,0,0,0,1|1,0,1]=4 97 B7R0.16 CC(C)[C@H](O)C(=O)O CS-0000171 [0,1,0,0,0,1|1,0,0]=3 98 B7R0.16 C[C@@H](O)[C@H](N)C(N)=O CS-W021072 [0,1,0,0,0,1|1,0,0]=3 99 B7R0.5 CCOC(=O)[C@@H](C)N CS-W018066 [0,2,0,0,0,0|1,0,0]=3 100 B7R0.5 COC[C@@H](N)C(=O)O CS-0031341 [0,2,0,0,0,0|1,0,0]=3 101 B7R0.5 NCCC(N)C(=O)O CS-W010735 [0,2,0,0,0,0|1,0,0]=3 102 B7R0.5 N[C@H](CCS)C(=O)O CS-M1780 [0,2,0,0,0,0|1,0,0]=3 103 B7R0.5 [C@H](N)(CCN)C(=O)O CS-W010734 [0,2,0,0,0,0|1,0,0]=3 104 B7R0.10 C=C(CBr)C(=O)OC CS-W017298 [0,2,0,0,0,0|1,0,1]=4 105 B7R0.10 CC[C@@H](N)C(=O)OC CS-0059300 [0,2,0,0,0,0|1,0,0]=3 106 B7R0.10 COC(=O)C(=O)CBr CS-W008779 [0,2,0,0,0,0|0,0,2]=4 107 B7R0.10 COC(=O)C(Cl)CCl CS-W017982 [0,2,0,0,0,0|1,0,0]=3 108 B7R0.10 COC(=O)C(N)CO CS-W014338 [0,2,0,0,0,0|1,0,0]=3 109 B7R0.10 COC(=O)[C@@H](C)CO CS-W023098 [0,2,0,0,0,0|0,0,0]=2 110 B7R0.10 COC(=O)[C@H](N)CS CS-W020211 [0,2,0,0,0,0|1,0,0]=3 111 B7R0.10 [C@@H](N)(CO)C(=O)OC CS-W016249 [0,2,0,0,0,0|1,0,0]=3 112 B7R0.13 CC(=O)C(C)(C)C#N CS-0006089 [0,2,0,0,0,0|2,0,0]=4 113 B7R0.13 CC(C)(CF)C(=O)O CS-W005928 [0,2,0,0,0,0|1,0,0]=3 114 B7R0.13 CCC(C)(C)C(=O)O CS-W016597 [0,2,0,0,0,0|1,0,0]=3 115 B7R0.13 CC[C@@](C)(N)C(=O)O CS-W020180 [0,2,0,0,0,0|1,0,0]=3 116 B7R0.13 CC[C@](C)(N)C(=O)O CS-W008544 [0,2,0,0,0,0|1,0,0]=3 117 B7R0.15 O=C(O)C(CBr)CBr CS-0003905 [0,2,0,0,0,0|1,0,0]=3 118 B7R0.15 O=C(O)C(CS)CS CS-M3522 [0,2,0,0,0,0|0,1,0]=3 119 B7R0.17 CC(C)(O)C(C)(C)O CS-0015356 [0,2,0,0,0,0|1,0,1]=4 120 B5R1.2 BrC1COC1 CS-D1251 [1,0,0,1,0,0|1,0,1]=4 121 B5R1.2 IC1COC1 CS-W017022 [1,0,0,1,0,0|1,0,1]=4 122 B5R1.2 NC1COC1 CS-D0204 [1,0,0,1,0,0|1,0,1]=4 123 B5R1.2 NC1COC1 CS-W018946 [1,0,0,1,0,0|1,0,1]=4 124 B5R1.2 O=C1CNC1 CS-W019264 [1,0,0,1,0,0|2,0,0]=4 125 B5R1.2 O=C1COC1 CS-M1912 [1,0,0,1,0,0|1,0,0]=3 126 B5R1.2 O=C1CSC1 CS-B0978 [1,0,0,1,0,0|1,1,0]=4 127 B5R1.2 OC1CCC1 CS-W013758 [1,0,0,1,0,0|1,0,1]=4 128 B5R1.2 OC1COC1 CS-W007362 [1,0,0,1,0,0|0,0,1]=3 129 B5R1.3 ClC[C@H]1CO1 CS-0005957 [1,0,0,1,0,0|1,0,1]=4 130 B5R1.3 [C@@H]1(CO)CO1 CS-W013757 [1,0,0,1,0,0|0,0,1]=3 131 B7R1.2 C[C@H]1COC(=O)O1 CS-W011314 [0,0,0,1,0,1|1,0,0]=3 132 B7R1.2 N[C@@H]1COC(=O)C1 CS-W009169 [0,0,0,1,0,1|1,0,0]=3 133 B7R1.2 O=C1CC(O)CN1 CS-W018808 [0,0,0,1,0,1|1,0,0]=3 134 B7R1.2 O=C1C[C@@H](O)CN1 CS-W013709 [0,0,0,1,0,1|1,0,0]=3 135 B7R1.12 O=C(O)[C@@H]1C[C@@H]1I CS-M3337 [0,0,0,1,0,1|1,0,0]=3 136 B7R1.12 O=C(O)[C@@H]1C[C@H]1F CS-W000621 [0,0,0,1,0,1|1,0,0]=3 137 B7R1.4 N[C@H]1CCOC1=O CS-0022019 [0,1,0,1,0,0|1,0,0]=3 138 B7R1.4 O=C1CCC=C1O CS-W019237 [0,1,0,1,0,0|1,0,1]=4 139 B7R1.4 O=C1NCCC1O CS-W005201 [0,1,0,1,0,0|1,0,0]=3 140 B7R1.4 O=C1OCCC1O CS-W013699 [0,1,0,1,0,0|0,0,0]=2 141 B7R1.4 O[C@@H]1CCC[C@H]1O CS-W005508 [0,1,0,1,0,0|1,0,1]=4 142 B7R1.18 NC(=O)C1CCC1 CS-D0904 [0,1,0,1,0,0|2,0,0]=4 143 B7R1.18 O=C(O)C1CCC1 CS-W011325 [0,1,0,1,0,0|1,0,0]=3 144 B7R1.19 O=C(O)C1(Br)CC1 CS-0043838 [0,1,0,1,0,0|1,0,0]=3 145 B7R1.22 COC(=O)[C@H]1CO1 CS-B1238 [0,1,0,1,0,0|0,0,0]=2 146 B7R1.22 N=C(NO)C1CC1 CS-W005177 [0,1,0,1,0,0|2,0,0]=4 147 B7R0.6 CC(=O)NNC(C)C CS-M2559 [0,0,0,0,0,2|2,0,0]=4