0 B4R0.1 C#C[C@@H](C)O CS-0094046 [0,0,0,0,0,0|1,0,1]=2 1 B4R0.1 CC(=N)NO CS-W008635 [0,0,0,0,0,0|3,0,1]=4 2 B4R0.1 CC(=O)CN CS-W004850 [0,0,0,0,0,0|0,0,2]=2 3 B4R0.1 CC(=O)CO CS-0017823 [0,0,0,0,0,0|1,0,2]=3 4 B4R0.1 CC(C)ON CS-W008733 [0,0,0,0,0,0|2,0,0]=2 5 B4R0.1 CC(N)CF CS-0107816 [0,0,0,0,0,0|2,0,0]=2 6 B4R0.1 CCC(=N)N CS-W019290 [0,0,0,0,0,0|3,0,1]=4 7 B4R0.1 CCS(=O)[O-] CS-0020098 [0,0,0,0,0,0|3,0,1]=4 8 B4R0.1 CNN(C)C CS-M2145 [0,0,0,0,0,0|4,0,0]=4 9 B4R0.1 C[C@@H](O)CO CS-W020032 [0,0,0,0,0,0|1,0,0]=1 10 B4R0.1 C[C@H](N)CO CS-B1303 [0,0,0,0,0,0|2,0,0]=2 11 B4R0.1 C[C@H](O)CN CS-W019029 [0,0,0,0,0,0|0,0,0]=0 12 B4R0.1 C[C@H](O)CO CS-0011520 [0,0,0,0,0,0|1,0,0]=1 13 B4R0.1 N=C(O)CBr CS-W007330 [0,0,0,0,0,0|2,0,1]=3 14 B4R0.1 N=C(O)CO CS-W016686 [0,0,0,0,0,0|2,0,1]=3 15 B4R0.1 [C@@H](C)(N)CN CS-W008537 [0,0,0,0,0,0|1,0,0]=1 16 B4R0.1 [C@H](C)(O)CCl CS-W005784 [0,0,0,0,0,0|1,0,0]=1 17 B3R0.1 CCON CS-0017502 [1,0,0,0,0,0|1,0,0]=2 18 B3R0.1 CNOC CS-D1361 [1,0,0,0,0,0|3,0,0]=4 19 B3R0.1 NCCBr CS-W008659 [1,0,0,0,0,0|1,0,0]=2 20 B3R0.2 CC(=O)[O-] CS-0084981 [1,0,0,0,0,0|1,0,2]=4 21 B3R0.2 CC(N)=S CS-W018499 [1,0,0,0,0,0|0,1,1]=3 22 B3R0.2 CS(=O)[O-] CS-0019422 [1,0,0,0,0,0|2,0,1]=4 23 B5R0.1 CC(=O)CC#N CS-W020196 [0,1,0,0,0,0|0,0,3]=4 24 B5R0.1 CC(=O)CCCl CS-W022162 [0,1,0,0,0,0|1,0,2]=4 25 B5R0.1 CCCB(O)O CS-W007470 [0,1,0,0,0,0|3,0,0]=4 26 B5R0.1 CNCC(=O)O CS-W013507 [0,1,0,0,0,0|1,0,1]=3 27 B5R0.1 COCC(=O)O CS-W020123 [0,1,0,0,0,0|2,0,1]=4 28 B5R0.1 COC[C@H](C)O CS-0031378 [0,1,0,0,0,0|1,0,0]=2 29 B5R0.1 C[C@@H](N)CCO CS-W013746 [0,1,0,0,0,0|2,0,0]=3 30 B5R0.1 N=C(O)CCN CS-W007497 [0,1,0,0,0,0|1,0,1]=3 31 B5R0.3 CC(CO)CO CS-0021060 [0,1,0,0,0,0|1,0,0]=2 32 B5R0.3 CCC(=N)NO CS-D0340 [0,1,0,0,0,0|2,0,1]=4 33 B5R0.3 CCC(Br)CC CS-0015742 [0,1,0,0,0,0|2,0,0]=3 34 B5R0.3 CC[C@H](O)CO CS-0031373 [0,1,0,0,0,0|1,0,0]=2 35 B5R0.3 COC(C)CO CS-W011348 [0,1,0,0,0,0|1,0,0]=2 36 B5R0.3 NCC(O)CN CS-W007600 [0,1,0,0,0,0|0,0,0]=1 37 B5R0.3 NC[C@H](O)CCl CS-W021152 [0,1,0,0,0,0|0,0,0]=1 38 B5R0.3 NNC(=O)CO CS-W006527 [0,1,0,0,0,0|1,0,2]=4 39 B5R0.3 OC[C@@H](O)CCl CS-W018500 [0,1,0,0,0,0|1,0,0]=2 40 B5R0.3 [C@H](O)(CN)CO CS-W017771 [0,1,0,0,0,0|0,0,0]=1 41 B5R0.3 [C@H](O)(CO)CCl CS-W011275 [0,1,0,0,0,0|1,0,0]=2 42 B5R0.4 CC(C)(C)CN CS-W019134 [0,1,0,0,0,0|1,0,0]=2 43 B5R0.4 CC(C)(C)NO CS-W022903 [0,1,0,0,0,0|3,0,0]=4 44 B5R0.4 CC(C)(N)CN CS-0058986 [0,1,0,0,0,0|1,0,0]=2 45 B5R0.4 CC(C)(O)CCl CS-0030576 [0,1,0,0,0,0|1,0,0]=2 46 B5R0.4 CC(C)(O)CO CS-W005057 [0,1,0,0,0,0|1,0,0]=2 47 B5R0.4 C[Si](C)(C)CI CS-0067163 [0,1,0,0,0,0|2,1,0]=4 48 B5R0.4 NOS(=O)(=O)O CS-D1413 [0,1,0,0,0,0|3,0,0]=4 49 B5R0.5 C[C@@H](Cl)C(=O)O CS-0022394 [0,1,0,0,0,0|2,0,1]=4 50 B5R0.5 C[C@@H](N)C(N)=O CS-W022738 [0,1,0,0,0,0|1,0,1]=3 51 B5R1.2 BrC1COC1 CS-D1251 [0,0,0,1,0,0|2,0,0]=3 52 B5R1.2 FC1CNC1 CS-W001606 [0,0,0,1,0,0|1,0,0]=2 53 B5R1.2 IC1COC1 CS-W017022 [0,0,0,1,0,0|2,0,0]=3 54 B5R1.2 NC1CCC1 CS-0006655 [0,0,0,1,0,0|2,0,0]=3 55 B5R1.2 NC1COC1 CS-D0204 [0,0,0,1,0,0|2,0,0]=3 56 B5R1.2 NC1COC1 CS-W018946 [0,0,0,1,0,0|2,0,0]=3 57 B5R1.2 O=C1CNC1 CS-W019264 [0,0,0,1,0,0|0,0,2]=3 58 B5R1.2 O=C1COC1 CS-M1912 [0,0,0,1,0,0|1,0,2]=4 59 B5R1.2 O=C1CSC1 CS-B0978 [0,0,0,1,0,0|1,0,2]=4 60 B5R1.2 OC1CCC1 CS-W013758 [0,0,0,1,0,0|1,0,0]=2 61 B5R1.2 OC1COC1 CS-W007362 [0,0,0,1,0,0|1,0,0]=2 62 B5R1.3 BrCC1CC1 CS-W020194 [0,0,0,1,0,0|2,0,0]=3 63 B5R1.3 CNC1CC1 CS-W019814 [0,0,0,1,0,0|3,0,0]=4 64 B5R1.3 ClC[C@H]1CO1 CS-0005957 [0,0,0,1,0,0|1,0,0]=2 65 B5R1.3 [C@@H]1(CO)CO1 CS-W013757 [0,0,0,1,0,0|1,0,0]=2 66 B2R0.1 CNO CS-W007348 [2,0,0,0,0,0|1,0,0]=3 67 B2R0.1 CSC CS-0015151 [2,0,0,0,0,0|1,0,0]=3 68 B2R0.1 N=CN CS-W007673 [2,0,0,0,0,0|1,0,1]=4 69 B2R0.1 O[Pd]O CS-0017903 [2,0,0,0,0,0|2,0,0]=4 70 B4R0.2 C#CCCN CS-0059198 [1,1,0,0,0,0|0,0,1]=3 71 B4R0.2 CC#CCO CS-B1382 [1,1,0,0,0,0|1,0,1]=4 72 B4R0.2 CNCC#N CS-W002073 [1,1,0,0,0,0|0,0,2]=4 73 B4R0.2 CNCCBr CS-0042068 [1,1,0,0,0,0|1,0,0]=3 74 B4R0.2 CSCCN CS-0063136 [1,1,0,0,0,0|0,0,0]=2 75 B4R0.2 N#CCCN CS-D1507 [1,1,0,0,0,0|0,0,1]=3 76 B4R0.2 NCCON CS-M2746 [1,1,0,0,0,0|0,0,0]=2 77 B4R0.2 NNCCO CS-W007663 [1,1,0,0,0,0|0,0,0]=2 78 B4R0.2 NOCCO CS-W011361 [1,1,0,0,0,0|0,0,0]=2 79 B4R0.2 OCCCBr CS-W007337 [1,1,0,0,0,0|1,0,0]=3 80 B4R0.2 OCCCO CS-W018490 [1,1,0,0,0,0|1,0,0]=3 81 B4R0.3 C[N+](C)(C)C CS-0020173 [1,1,0,0,0,0|2,0,0]=4 82 B4R0.3 C[N+](C)(C)C CS-W011077 [1,1,0,0,0,0|2,0,0]=4 83 B4R0.3 C[N+](C)(C)C CS-W018526 [1,1,0,0,0,0|2,0,0]=4 84 B6R0.1 CCCC(Cl)CC CS-0102884 [0,2,0,0,0,0|2,0,0]=4 85 B6R0.1 CCC[C@H](N)CO CS-M1841 [0,2,0,0,0,0|2,0,0]=4 86 B6R0.1 CCO\C(O)=N\N CS-W008412 [0,2,0,0,0,0|1,0,1]=4 87 B6R0.1 N#CC[C@H](O)CCl CS-0096879 [0,2,0,0,0,0|0,0,1]=3 88 B6R0.1 OCCC(O)CO CS-0008443 [0,2,0,0,0,0|1,0,0]=3 89 B6R0.2 CC(O)CC(=O)[O-] CS-W011168 [0,2,0,0,0,0|1,0,0]=3 90 B6R0.2 CN(C)CC(N)=S CS-W021439 [0,2,0,0,0,0|2,0,0]=4 91 B6R0.2 C[C@H](O)C[C@H](C)O CS-0085738 [0,2,0,0,0,0|1,0,0]=3 92 B6R0.2 [C@H](C)(O)CC(=O)[O-] CS-W016567 [0,2,0,0,0,0|1,0,0]=3 93 B6R0.3 C=CC(C)C(=O)O CS-0006592 [0,2,0,0,0,0|1,0,1]=4 94 B6R0.3 CC(C)C(=N)NO CS-W011311 [0,2,0,0,0,0|1,0,1]=4 95 B6R0.3 CC(C)C(=O)NN CS-0053723 [0,2,0,0,0,0|1,0,1]=4 96 B6R0.3 CC(C)[C@@H](N)CO CS-D0610 [0,2,0,0,0,0|1,0,0]=3 97 B6R0.3 CCC(N)C(=O)O CS-W011306 [0,2,0,0,0,0|1,0,1]=4 98 B6R0.3 CC[C@H](N)C(=O)O CS-0044026 [0,2,0,0,0,0|1,0,1]=4 99 B6R0.3 CC[C@H](N)C(N)=O CS-B0864 [0,2,0,0,0,0|1,0,1]=4 100 B6R0.3 CN(C)C(=O)CN CS-0041045 [0,2,0,0,0,0|0,0,2]=4 101 B6R0.3 CN[C@H](C)C(=O)O CS-0094542 [0,2,0,0,0,0|1,0,1]=4 102 B6R0.3 COC(=O)C(C)N CS-W011040 [0,2,0,0,0,0|0,0,2]=4 103 B6R0.3 COC(=O)[C@H](C)N CS-W008772 [0,2,0,0,0,0|0,0,2]=4 104 B6R0.3 N[C@H](CCl)C(=O)O CS-0100201 [0,2,0,0,0,0|1,0,1]=4 105 B6R0.3 N[C@H](CS)C(=O)O CS-0046802 [0,2,0,0,0,0|1,0,1]=4 106 B6R0.3 N[C@H](CS)C(=O)O CS-W002074 [0,2,0,0,0,0|1,0,1]=4 107 B6R0.3 N[C@H](CS)C(=O)O CS-W019341 [0,2,0,0,0,0|1,0,1]=4 108 B6R0.3 [C@@H](C)(NC)C(=O)O CS-W016642 [0,2,0,0,0,0|1,0,1]=4 109 B6R0.3 [C@H](C)(N)C(=O)OC CS-W007986 [0,2,0,0,0,0|0,0,2]=4 110 B6R0.3 [C@H](C)(O)[C@H](N)CO CS-W013681 [0,2,0,0,0,0|0,0,0]=2 111 B6R0.3 [C@H](N)(CO)C(=N)O CS-W008254 [0,2,0,0,0,0|1,0,1]=4 112 B6R0.4 CC(=O)NCCN CS-W013694 [0,2,0,0,0,0|0,0,2]=4 113 B6R0.4 CC(C)CCCO CS-W007511 [0,2,0,0,0,0|2,0,0]=4 114 B6R0.4 CNCCC(C)C CS-W018343 [0,2,0,0,0,0|1,0,0]=3 115 B6R0.4 CNCCN(C)C CS-W022914 [0,2,0,0,0,0|2,0,0]=4 116 B6R0.5 CC(C)(C)CCBr CS-B0401 [0,2,0,0,0,0|2,0,0]=4 117 B6R0.5 CC(C)(C)CCN CS-0036014 [0,2,0,0,0,0|1,0,0]=3 118 B6R0.5 CC(C)(O)CCN CS-0043489 [0,2,0,0,0,0|0,0,0]=2 119 B6R0.9 CCC(CC)NC CS-W000153 [0,2,0,0,0,0|2,0,0]=4 120 B6R0.9 COC(CN)OC CS-0015304 [0,2,0,0,0,0|0,0,0]=2 121 B6R0.9 OCC(CO)CO CS-W005889 [0,2,0,0,0,0|1,0,0]=3 122 B6R0.7 CC(C)(C)C(N)=S CS-0044786 [0,2,0,0,0,0|1,0,1]=4 123 B6R0.7 CC(C)(C)S(N)=O CS-W008628 [0,2,0,0,0,0|2,0,0]=4 124 B6R0.7 CC(C)S(N)(=O)=O CS-W005008 [0,2,0,0,0,0|2,0,0]=4 125 B4R1.1 C1CNC1 CS-W011344 [1,0,0,1,0,0|0,0,0]=2 126 B6R1.2 NC1CC=CC1 CS-W022621 [0,1,0,1,0,0|2,0,0]=4 127 B6R1.2 NC1CCNC1 CS-W016190 [0,1,0,1,0,0|1,0,0]=3 128 B6R1.2 OC1CCNC1 CS-W022946 [0,1,0,1,0,0|0,0,0]=2 129 B6R1.2 O[C@@H]1CCNC1 CS-B1358 [0,1,0,1,0,0|0,0,0]=2 130 B6R1.2 O[C@@H]1CCNC1 CS-M0933 [0,1,0,1,0,0|0,0,0]=2 131 B6R1.2 O[C@@H]1CCOC1 CS-W002310 [0,1,0,1,0,0|1,0,0]=3 132 B6R1.2 O[C@H]1CCNC1 CS-M0906 [0,1,0,1,0,0|0,0,0]=2 133 B6R1.2 [C@@H]1(C)CCNC1 CS-0044082 [0,1,0,1,0,0|1,0,0]=3 134 B6R1.2 [C@H]1(F)CCNC1 CS-W004695 [0,1,0,1,0,0|1,0,0]=3 135 B6R1.3 CNCC1CC1 CS-0045377 [0,1,0,1,0,0|1,0,0]=3 136 B6R1.3 N#CCC1CC1 CS-0051913 [0,1,0,1,0,0|1,0,1]=4 137 B6R1.3 OCC[C@H]1CO1 CS-0081472 [0,1,0,1,0,0|1,0,0]=3 138 B6R1.5 CN1CC(O)C1 CS-0041554 [0,1,0,1,0,0|0,0,0]=2 139 B6R1.5 NC1CC(=O)C1 CS-W005321 [0,1,0,1,0,0|0,0,2]=4 140 B6R1.11 C[C@@H](N)C1CC1 CS-0034128 [0,1,0,1,0,0|1,0,0]=3 141 B6R1.11 C[C@H](N)C1CC1 CS-0036411 [0,1,0,1,0,0|1,0,0]=3 142 B6R1.6 COC1CNC1 CS-W008894 [0,1,0,1,0,0|0,0,0]=2 143 B6R1.6 NCC1CNC1 CS-W022574 [0,1,0,1,0,0|1,0,0]=3 144 B6R1.6 NCC1COC1 CS-W008698 [0,1,0,1,0,0|0,0,0]=2 145 B6R1.6 OCC1CCO1 CS-W019194 [0,1,0,1,0,0|1,0,0]=3 146 B6R1.6 OCC1COC1 CS-W004925 [0,1,0,1,0,0|1,0,0]=3 147 B6R1.7 NC1(CO)CC1 CS-D0148 [0,1,0,1,0,0|2,0,0]=4