0 B5R0.1 CC(=O)CC#N CS-W020196 [0,0,0,0,0,0|2,0,2]=4 1 B5R0.1 CC(=O)CCCl CS-W022162 [0,0,0,0,0,0|2,0,2]=4 2 B5R0.1 CN(C)NC=O CS-M2144 [0,0,0,0,0,0|2,0,0]=2 3 B5R0.1 COC[C@H](C)O CS-0031378 [0,0,0,0,0,0|3,0,0]=3 4 B5R0.1 C[C@@H](N)CCO CS-W013746 [0,0,0,0,0,0|1,0,2]=3 5 B4R0.1 C#C[C@@H](C)O CS-0094046 [1,0,0,0,0,0|1,0,2]=4 6 B4R0.1 CC(=O)CN CS-W004850 [1,0,0,0,0,0|2,0,1]=4 7 B4R0.1 CC(=O)CO CS-0017823 [1,0,0,0,0,0|1,0,2]=4 8 B4R0.1 CC(C)ON CS-W008733 [1,0,0,0,0,0|2,0,0]=3 9 B4R0.1 CC(N)CF CS-0107816 [1,0,0,0,0,0|2,0,0]=3 10 B4R0.1 CNN(C)C CS-M2145 [1,0,0,0,0,0|2,0,1]=4 11 B4R0.1 C[C@@H](O)CO CS-W020032 [1,0,0,0,0,0|1,0,1]=3 12 B4R0.1 C[C@H](N)CO CS-B1303 [1,0,0,0,0,0|1,0,1]=3 13 B4R0.1 C[C@H](O)CN CS-W019029 [1,0,0,0,0,0|2,0,0]=3 14 B4R0.1 C[C@H](O)CO CS-0011520 [1,0,0,0,0,0|1,0,1]=3 15 B4R0.1 [C@@H](C)(N)CN CS-W008537 [1,0,0,0,0,0|2,0,0]=3 16 B4R0.1 [C@H](C)(O)CCl CS-W005784 [1,0,0,0,0,0|2,0,0]=3 17 B4R0.2 C#CCCN CS-0059198 [1,0,0,0,0,0|2,0,1]=4 18 B4R0.2 CNCC#N CS-W002073 [1,0,0,0,0,0|2,0,1]=4 19 B4R0.2 CNCCBr CS-0042068 [1,0,0,0,0,0|2,0,1]=4 20 B4R0.2 CSCCN CS-0063136 [1,0,0,0,0,0|2,0,1]=4 21 B4R0.2 N#CCCN CS-D1507 [1,0,0,0,0,0|2,0,1]=4 22 B4R0.2 NCCON CS-M2746 [1,0,0,0,0,0|3,0,0]=4 23 B4R0.2 NNCCO CS-W007663 [1,0,0,0,0,0|3,0,0]=4 24 B4R0.2 NOCCO CS-W011361 [1,0,0,0,0,0|3,0,0]=4 25 B4R0.2 OCCCBr CS-W007337 [1,0,0,0,0,0|1,0,2]=4 26 B4R0.2 OCCCO CS-W018490 [1,0,0,0,0,0|1,0,2]=4 27 B6R0.1 CCCC(Cl)CC CS-0102884 [0,1,0,0,0,0|2,0,1]=4 28 B6R0.1 CCC[C@H](N)CO CS-M1841 [0,1,0,0,0,0|2,0,1]=4 29 B6R0.1 N#CC[C@H](O)CCl CS-0096879 [0,1,0,0,0,0|2,0,1]=4 30 B6R0.1 OCCC(O)CO CS-0008443 [0,1,0,0,0,0|1,0,2]=4 31 B6R0.2 CC(=O)NC(C)C CS-M3536 [0,1,0,0,0,0|1,0,0]=2 32 B6R0.2 CC(=O)\C=C(\C)N CS-0095595 [0,1,0,0,0,0|1,0,2]=4 33 B6R0.2 CC(=O)\C=C(\C)[O-] CS-0035182 [0,1,0,0,0,0|1,0,2]=4 34 B6R0.2 CC(=O)\C=C(\C)[O-] CS-0085625 [0,1,0,0,0,0|1,0,2]=4 35 B6R0.2 CC(O)CC(=O)[O-] CS-W011168 [0,1,0,0,0,0|1,0,0]=2 36 B6R0.2 CN(C)CC(N)=S CS-W021439 [0,1,0,0,0,0|1,1,0]=3 37 B6R0.2 C[C@H](O)C[C@H](C)O CS-0085738 [0,1,0,0,0,0|1,0,2]=4 38 B6R0.2 NC(=O)CC(N)=O CS-W011312 [0,1,0,0,0,0|2,0,1]=4 39 B6R0.2 [C@H](C)(O)CC(=O)[O-] CS-W016567 [0,1,0,0,0,0|1,0,0]=2 40 B6R0.3 CC(C)C(=N)NO CS-W011311 [0,1,0,0,0,0|1,0,2]=4 41 B6R0.3 CC(C)C(=O)NN CS-0053723 [0,1,0,0,0,0|2,0,1]=4 42 B6R0.3 CC(C)[C@@H](N)CO CS-D0610 [0,1,0,0,0,0|0,0,2]=3 43 B6R0.3 [C@H](C)(O)[C@H](N)CO CS-W013681 [0,1,0,0,0,0|1,0,2]=4 44 B6R0.4 CC(C)CCCO CS-W007511 [0,1,0,0,0,0|0,0,2]=3 45 B6R0.4 CNCCC(C)C CS-W018343 [0,1,0,0,0,0|1,0,1]=3 46 B6R0.4 CNCCN(C)C CS-W022914 [0,1,0,0,0,0|2,0,1]=4 47 B6R0.5 CC(C)(C)CCBr CS-B0401 [0,1,0,0,0,0|1,0,1]=3 48 B6R0.5 CC(C)(C)CCN CS-0036014 [0,1,0,0,0,0|1,0,1]=3 49 B6R0.5 CC(C)(O)CCN CS-0043489 [0,1,0,0,0,0|1,0,1]=3 50 B6R0.5 C[N+](C)(C)CCCl CS-W008900 [0,1,0,0,0,0|2,0,1]=4 51 B6R0.5 C[N+](C)(C)CCO CS-0097842 [0,1,0,0,0,0|1,0,2]=4 52 B6R1.2 NC1CC=CC1 CS-W022621 [0,0,0,1,0,0|2,0,0]=3 53 B6R1.2 NC1CCNC1 CS-W016190 [0,0,0,1,0,0|2,0,1]=4 54 B6R1.2 OC1CCNC1 CS-W022946 [0,0,0,1,0,0|2,0,1]=4 55 B6R1.2 O[C@@H]1CCNC1 CS-B1358 [0,0,0,1,0,0|2,0,1]=4 56 B6R1.2 O[C@@H]1CCNC1 CS-M0933 [0,0,0,1,0,0|2,0,1]=4 57 B6R1.2 O[C@@H]1CCOC1 CS-W002310 [0,0,0,1,0,0|1,0,2]=4 58 B6R1.2 O[C@H]1CCNC1 CS-M0906 [0,0,0,1,0,0|2,0,1]=4 59 B6R1.2 [C@@H]1(C)CCNC1 CS-0044082 [0,0,0,1,0,0|1,0,1]=3 60 B6R1.2 [C@H]1(F)CCNC1 CS-W004695 [0,0,0,1,0,0|2,0,1]=4 61 B6R1.3 CNCC1CC1 CS-0045377 [0,0,0,1,0,0|2,0,0]=3 62 B6R1.3 N#CCC1CC1 CS-0051913 [0,0,0,1,0,0|1,0,1]=3 63 B6R1.3 O=CNC1CC1 CS-M1370 [0,0,0,1,0,0|1,0,0]=2 64 B6R1.3 OCCN1CC1 CS-W023058 [0,0,0,1,0,0|1,0,2]=4 65 B6R1.3 OCC[C@H]1CO1 CS-0081472 [0,0,0,1,0,0|1,0,2]=4 66 B6R1.5 CN1CC(O)C1 CS-0041554 [0,0,0,1,0,0|1,0,2]=4 67 B6R1.5 NC1CC(=O)C1 CS-W005321 [0,0,0,1,0,0|1,0,0]=2 68 B6R1.11 C[C@@H](N)C1CC1 CS-0034128 [0,0,0,1,0,0|2,0,1]=4 69 B6R1.11 C[C@H](N)C1CC1 CS-0036411 [0,0,0,1,0,0|2,0,1]=4 70 B3R0.1 CCON CS-0017502 [2,0,0,0,0,0|2,0,0]=4 71 B3R0.1 NCCBr CS-W008659 [2,0,0,0,0,0|2,0,0]=4 72 B3R0.2 CC(=O)[O-] CS-0084981 [2,0,0,0,0,0|1,0,1]=4 73 B3R0.2 CS(=O)[O-] CS-0019422 [2,0,0,0,0,0|2,0,0]=4 74 B5R0.3 CC(CO)CO CS-0021060 [1,1,0,0,0,0|0,0,1]=3 75 B5R0.3 CCC(Br)CC CS-0015742 [1,1,0,0,0,0|1,0,1]=4 76 B5R0.3 CC[C@H](O)CO CS-0031373 [1,1,0,0,0,0|1,0,1]=4 77 B5R0.3 COC(C)CO CS-W011348 [1,1,0,0,0,0|0,0,1]=3 78 B5R0.3 NCC(O)CN CS-W007600 [1,1,0,0,0,0|2,0,0]=4 79 B5R0.3 NC[C@H](O)CCl CS-W021152 [1,1,0,0,0,0|2,0,0]=4 80 B5R0.3 OC[C@@H](O)CCl CS-W018500 [1,1,0,0,0,0|1,0,1]=4 81 B5R0.3 [C@H](O)(CN)CO CS-W017771 [1,1,0,0,0,0|1,0,1]=4 82 B5R0.3 [C@H](O)(CO)CCl CS-W011275 [1,1,0,0,0,0|1,0,1]=4 83 B5R0.4 CC(C)(C)CN CS-W019134 [1,1,0,0,0,0|1,0,0]=3 84 B5R0.4 CC(C)(C)NO CS-W022903 [1,1,0,0,0,0|1,0,1]=4 85 B5R0.4 CC(C)(N)CN CS-0058986 [1,1,0,0,0,0|1,0,0]=3 86 B5R0.4 CC(C)(O)CCl CS-0030576 [1,1,0,0,0,0|1,0,0]=3 87 B5R0.4 CC(C)(O)CO CS-W005057 [1,1,0,0,0,0|0,0,1]=3 88 B5R0.4 C[Si](C)(C)CI CS-0067163 [1,1,0,0,0,0|1,1,0]=4 89 B5R0.5 CC(=O)C(=O)[O-] CS-W016629 [1,1,0,0,0,0|1,0,1]=4 90 B5R0.5 C[C@@H](Cl)C(=O)O CS-0022394 [1,1,0,0,0,0|1,0,0]=3 91 B5R0.5 C[C@@H](N)C(N)=O CS-W022738 [1,1,0,0,0,0|1,0,0]=3 92 B5R0.2 C#CCCCO CS-W011358 [1,1,0,0,0,0|1,0,1]=4 93 B5R0.2 C=CCCCBr CS-W018483 [1,1,0,0,0,0|1,0,0]=3 94 B5R0.2 CNCCNC CS-0020009 [1,1,0,0,0,0|2,0,0]=4 95 B5R0.2 COCCCBr CS-W010945 [1,1,0,0,0,0|1,0,1]=4 96 B5R0.2 COCCCO CS-W020636 [1,1,0,0,0,0|0,0,2]=4 97 B5R0.2 ClCCCCI CS-W019348 [1,1,0,0,0,0|1,0,1]=4 98 B5R0.2 NCCCCBr CS-W005399 [1,1,0,0,0,0|1,0,1]=4 99 B5R0.2 NCCCCF CS-0098954 [1,1,0,0,0,0|1,0,1]=4 100 B7R0.2 C=C\C(O)=N\C(C)C CS-W011259 [0,2,0,0,0,0|1,0,1]=4 101 B7R0.2 COC(=O)CC(=O)O CS-W007829 [0,2,0,0,0,0|1,0,1]=4 102 B7R0.2 COC(=O)CC(=O)[O-] CS-M3561 [0,2,0,0,0,0|1,0,1]=4 103 B7R0.2 C\C(C=O)=C/N(C)C CS-M0504 [0,2,0,0,0,0|1,0,1]=4 104 B7R0.2 NC[C@@H](O)CC(=O)O CS-W023137 [0,2,0,0,0,0|1,0,0]=3 105 B7R0.2 [C@@H](N)(CO)CC(C)C CS-W016592 [0,2,0,0,0,0|0,0,2]=4 106 B7R0.2 [C@H](C)(O)CC(=O)OC CS-W011223 [0,2,0,0,0,0|1,0,0]=3 107 B7R0.2 [C@H](O)(CN)CC(=O)O CS-W005749 [0,2,0,0,0,0|1,0,0]=3 108 B7R0.10 [C@H](C)(CC)[C@H](N)CO CS-W016591 [0,2,0,0,0,0|0,0,2]=4 109 B7R0.9 CS(=O)(=O)CC(=O)O CS-W004723 [0,2,0,0,0,0|2,0,0]=4 110 B7R0.16 CC(C)[C@H](O)C(=O)O CS-0000171 [0,2,0,0,0,0|0,0,0]=2 111 B7R0.16 C[C@@H](O)[C@H](N)C(N)=O CS-W021072 [0,2,0,0,0,0|1,0,0]=3 112 B7R0.6 CC(=O)NN=C(C)C CS-M2558 [0,2,0,0,0,0|1,0,1]=4 113 B7R0.6 CC(=O)NNC(C)C CS-M2559 [0,2,0,0,0,0|1,0,0]=3 114 B7R0.6 O=C([O-])CSC(F)F CS-B0604 [0,2,0,0,0,0|2,0,0]=4 115 B7R0.8 C[Si](C)(C)C#CC=O CS-W016561 [0,2,0,0,0,0|0,1,1]=4 116 B5R1.2 BrC1COC1 CS-D1251 [1,0,0,1,0,0|1,0,1]=4 117 B5R1.2 FC1CNC1 CS-W001606 [1,0,0,1,0,0|2,0,0]=4 118 B5R1.2 IC1COC1 CS-W017022 [1,0,0,1,0,0|1,0,1]=4 119 B5R1.2 NC1CCC1 CS-0006655 [1,0,0,1,0,0|1,0,1]=4 120 B5R1.2 NC1COC1 CS-D0204 [1,0,0,1,0,0|1,0,1]=4 121 B5R1.2 NC1COC1 CS-W018946 [1,0,0,1,0,0|1,0,1]=4 122 B5R1.2 OC1CCC1 CS-W013758 [1,0,0,1,0,0|1,0,1]=4 123 B5R1.2 OC1COC1 CS-W007362 [1,0,0,1,0,0|1,0,1]=4 124 B5R1.3 BrCC1CC1 CS-W020194 [1,0,0,1,0,0|1,0,0]=3 125 B5R1.3 CNC1CC1 CS-W019814 [1,0,0,1,0,0|1,0,1]=4 126 B5R1.3 ClC[C@H]1CO1 CS-0005957 [1,0,0,1,0,0|2,0,0]=4 127 B5R1.3 [C@@H]1(CO)CO1 CS-W013757 [1,0,0,1,0,0|1,0,1]=4 128 B7R1.1 BrCC1CCCC1 CS-W004985 [0,1,0,1,0,0|1,0,1]=4 129 B7R1.1 CO[C@@H]1CCNC1 CS-W021134 [0,1,0,1,0,0|1,0,1]=4 130 B7R1.1 CO[C@H]1CCNC1 CS-0031390 [0,1,0,1,0,0|1,0,1]=4 131 B7R1.2 C[C@H]1COC(=O)O1 CS-W011314 [0,1,0,1,0,0|1,0,0]=3 132 B7R1.2 N[C@@H]1COC(=O)C1 CS-W009169 [0,1,0,1,0,0|1,0,0]=3 133 B7R1.2 O=C1CC(O)CN1 CS-W018808 [0,1,0,1,0,0|1,0,0]=3 134 B7R1.2 O=C1CCC(=O)C1 CS-D0815 [0,1,0,1,0,0|1,0,1]=4 135 B7R1.2 O=C1C[C@@H](O)CN1 CS-W013709 [0,1,0,1,0,0|1,0,0]=3 136 B7R1.3 CC1CNCCO1 CS-D1584 [0,1,0,1,0,0|1,0,1]=4 137 B7R1.3 CC1COCCN1 CS-W009058 [0,1,0,1,0,0|0,0,2]=4 138 B7R1.3 C[C@@H]1COCCN1 CS-W020732 [0,1,0,1,0,0|0,0,2]=4 139 B7R1.3 [C@H]1(C)CCCNC1 CS-W006435 [0,1,0,1,0,0|1,0,1]=4 140 B7R1.3 [C@H]1(C)CNCCO1 CS-W006079 [0,1,0,1,0,0|1,0,1]=4 141 B7R1.25 CC1(CN)COC1 CS-W008726 [0,1,0,1,0,0|2,0,0]=4 142 B7R1.25 CC1(CO)COC1 CS-W007726 [0,1,0,1,0,0|2,0,0]=4 143 B7R1.12 O=C(O)[C@@H]1C[C@@H]1I CS-M3337 [0,1,0,1,0,0|1,0,0]=3 144 B7R1.12 O=C(O)[C@@H]1C[C@H]1F CS-W000621 [0,1,0,1,0,0|1,0,0]=3 145 B7R1.14 CC1(O)CCNC1 CS-W021967 [0,1,0,1,0,0|1,0,1]=4 146 B7R2.13 C1NCC2CC12 CS-W005878 [0,0,0,2,0,0|1,0,1]=4