0 B6R0.1 CCCC(Cl)CC CS-0102884 [0,0,0,0,0,0|2,0,1]=3 1 B6R0.1 CCC[C@H](N)CO CS-M1841 [0,0,0,0,0,0|1,0,2]=3 2 B6R0.1 OCCC(O)CO CS-0008443 [0,0,0,0,0,0|2,0,2]=4 3 B5R0.1 CC(=O)CC#N CS-W020196 [1,0,0,0,0,0|1,0,2]=4 4 B5R0.1 CC(=O)CCCl CS-W022162 [1,0,0,0,0,0|1,0,1]=3 5 B5R0.1 CCCB(O)O CS-W007470 [1,0,0,0,0,0|2,0,1]=4 6 B5R0.1 CNCC(=O)O CS-W013507 [1,0,0,0,0,0|2,0,1]=4 7 B5R0.1 COCC(=O)O CS-W020123 [1,0,0,0,0,0|2,0,1]=4 8 B5R0.1 COC[C@H](C)O CS-0031378 [1,0,0,0,0,0|1,0,1]=3 9 B5R0.1 C[C@@H](N)CCO CS-W013746 [1,0,0,0,0,0|2,0,0]=3 10 B5R0.2 C#CCCCO CS-W011358 [1,0,0,0,0,0|2,0,1]=4 11 B5R0.2 C=CCCCBr CS-W018483 [1,0,0,0,0,0|2,0,0]=3 12 B5R0.2 CNCCNC CS-0020009 [1,0,0,0,0,0|3,0,0]=4 13 B5R0.2 COCCCBr CS-W010945 [1,0,0,0,0,0|2,0,1]=4 14 B5R0.2 COCCCO CS-W020636 [1,0,0,0,0,0|1,0,2]=4 15 B5R0.2 ClCCCCI CS-W019348 [1,0,0,0,0,0|2,0,1]=4 16 B5R0.2 NCCCCBr CS-W005399 [1,0,0,0,0,0|2,0,1]=4 17 B5R0.2 NCCCCF CS-0098954 [1,0,0,0,0,0|2,0,1]=4 18 B5R0.3 CC(CO)CO CS-0021060 [1,0,0,0,0,0|1,0,2]=4 19 B5R0.3 CCC(Br)CC CS-0015742 [1,0,0,0,0,0|2,0,1]=4 20 B5R0.3 CC[C@H](O)CO CS-0031373 [1,0,0,0,0,0|1,0,2]=4 21 B5R0.3 COC(C)CO CS-W011348 [1,0,0,0,0,0|1,0,2]=4 22 B7R0.2 C\C(C=O)=C/N(C)C CS-M0504 [0,1,0,0,0,0|1,0,2]=4 23 B7R0.2 [C@@H](N)(CO)CC(C)C CS-W016592 [0,1,0,0,0,0|1,0,2]=4 24 B7R0.5 CCOC(=O)C(=O)[O-] CS-0046170 [0,1,0,0,0,0|2,0,1]=4 25 B7R0.5 COC[C@@H](N)C(=O)O CS-0031341 [0,1,0,0,0,0|2,0,0]=3 26 B7R0.5 NCCC(N)C(=O)O CS-W010735 [0,1,0,0,0,0|2,0,0]=3 27 B7R0.5 N[C@H](CCS)C(=O)O CS-M1780 [0,1,0,0,0,0|2,0,0]=3 28 B7R0.5 [C@H](N)(CCN)C(=O)O CS-W010734 [0,1,0,0,0,0|2,0,0]=3 29 B7R0.10 [C@H](C)(CC)[C@H](N)CO CS-W016591 [0,1,0,0,0,0|1,0,2]=4 30 B7R1.1 BrCC1CCCC1 CS-W004985 [0,0,0,1,0,0|1,0,1]=3 31 B7R1.1 CO[C@@H]1CCNC1 CS-W021134 [0,0,0,1,0,0|3,0,0]=4 32 B7R1.1 CO[C@H]1CCNC1 CS-0031390 [0,0,0,1,0,0|3,0,0]=4 33 B7R1.1 OC[C@@H]1CCCN1 CS-D1460 [0,0,0,1,0,0|1,0,2]=4 34 B7R1.1 OC[C@H]1CCCN1 CS-D1509 [0,0,0,1,0,0|1,0,2]=4 35 B7R1.1 [C@@H]1(CN)CCCO1 CS-W011316 [0,0,0,1,0,0|2,0,1]=4 36 B7R1.1 [C@H]1(CN)CCCO1 CS-W011317 [0,0,0,1,0,0|2,0,1]=4 37 B7R1.3 CC1CNCCO1 CS-D1584 [0,0,0,1,0,0|2,0,1]=4 38 B7R1.3 CC1COCCN1 CS-W009058 [0,0,0,1,0,0|1,0,2]=4 39 B7R1.3 CC1SCCCS1 CS-0094743 [0,0,0,1,0,0|3,0,0]=4 40 B7R1.3 C[C@@H]1COCCN1 CS-W020732 [0,0,0,1,0,0|1,0,2]=4 41 B7R1.3 NC1CCCOC1 CS-0044162 [0,0,0,1,0,0|1,0,2]=4 42 B7R1.3 N[C@H]1CCCNC1 CS-W020063 [0,0,0,1,0,0|2,0,1]=4 43 B7R1.3 N[C@H]1CCCOC1 CS-W018654 [0,0,0,1,0,0|1,0,2]=4 44 B7R1.3 OC1CCCNC1 CS-W013706 [0,0,0,1,0,0|2,0,1]=4 45 B7R1.3 [C@@H]1(O)CCCNC1 CS-W013330 [0,0,0,1,0,0|2,0,1]=4 46 B7R1.3 [C@H]1(C)CCCNC1 CS-W006435 [0,0,0,1,0,0|1,0,1]=3 47 B7R1.3 [C@H]1(C)CNCCO1 CS-W006079 [0,0,0,1,0,0|2,0,1]=4 48 B7R1.4 N[C@H]1CCC[C@H]1O CS-W003393 [0,0,0,1,0,0|1,0,2]=4 49 B7R1.4 N[C@H]1CCOC1=O CS-0022019 [0,0,0,1,0,0|2,0,0]=3 50 B7R1.4 O=C1CCC=C1O CS-W019237 [0,0,0,1,0,0|1,0,2]=4 51 B7R1.4 O=C1NCCC1O CS-W005201 [0,0,0,1,0,0|2,0,0]=3 52 B7R1.4 O=C1OCCC1O CS-W013699 [0,0,0,1,0,0|2,0,0]=3 53 B7R1.4 O[C@@H]1CCC[C@H]1O CS-W005508 [0,0,0,1,0,0|1,0,2]=4 54 B7R1.25 CC1(CN)COC1 CS-W008726 [0,0,0,1,0,0|2,0,1]=4 55 B7R1.25 CC1(CO)COC1 CS-W007726 [0,0,0,1,0,0|1,0,2]=4 56 B4R0.1 CC(=O)CN CS-W004850 [2,0,0,0,0,0|1,0,1]=4 57 B4R0.1 CC(=O)CO CS-0017823 [2,0,0,0,0,0|1,0,1]=4 58 B4R0.1 CC(C)ON CS-W008733 [2,0,0,0,0,0|2,0,0]=4 59 B4R0.1 CC(N)CF CS-0107816 [2,0,0,0,0,0|2,0,0]=4 60 B4R0.1 CCS(=O)[O-] CS-0020098 [2,0,0,0,0,0|2,0,0]=4 61 B4R0.1 C[C@@H](O)CO CS-W020032 [2,0,0,0,0,0|1,0,1]=4 62 B4R0.1 C[C@H](N)CO CS-B1303 [2,0,0,0,0,0|2,0,0]=4 63 B4R0.1 C[C@H](O)CN CS-W019029 [2,0,0,0,0,0|1,0,1]=4 64 B4R0.1 C[C@H](O)CO CS-0011520 [2,0,0,0,0,0|1,0,1]=4 65 B4R0.1 [C@@H](C)(N)CN CS-W008537 [2,0,0,0,0,0|2,0,0]=4 66 B4R0.1 [C@H](C)(O)CCl CS-W005784 [2,0,0,0,0,0|1,0,1]=4 67 B4R0.2 CNCCBr CS-0042068 [2,0,0,0,0,0|2,0,0]=4 68 B4R0.2 CSCCN CS-0063136 [2,0,0,0,0,0|2,0,0]=4 69 B4R0.2 OCCCBr CS-W007337 [2,0,0,0,0,0|1,0,1]=4 70 B4R0.2 OCCCO CS-W018490 [2,0,0,0,0,0|1,0,1]=4 71 B6R0.2 CC(=O)NC(C)C CS-M3536 [1,1,0,0,0,0|1,0,1]=4 72 B6R0.2 CC(O)CC(=O)[O-] CS-W011168 [1,1,0,0,0,0|1,0,1]=4 73 B6R0.2 C[C@H](O)C[C@H](C)O CS-0085738 [1,1,0,0,0,0|0,0,1]=3 74 B6R0.2 [C@H](C)(O)CC(=O)[O-] CS-W016567 [1,1,0,0,0,0|1,0,1]=4 75 B6R0.3 CC(C)[C@@H](N)CO CS-D0610 [1,1,0,0,0,0|1,0,1]=4 76 B6R0.3 CCC(N)C(=O)O CS-W011306 [1,1,0,0,0,0|1,0,1]=4 77 B6R0.3 CC[C@H](N)C(=O)O CS-0044026 [1,1,0,0,0,0|1,0,1]=4 78 B6R0.3 CC[C@H](N)C(N)=O CS-B0864 [1,1,0,0,0,0|1,0,1]=4 79 B6R0.3 [C@H](C)(O)[C@H](N)CO CS-W013681 [1,1,0,0,0,0|1,0,1]=4 80 B6R0.4 CC(=O)NCCN CS-W013694 [1,1,0,0,0,0|1,0,1]=4 81 B6R0.4 CC(=O)NCCO CS-W013689 [1,1,0,0,0,0|1,0,1]=4 82 B6R0.4 CC(C)CCCO CS-W007511 [1,1,0,0,0,0|0,0,1]=3 83 B6R0.4 CCOCC(=O)O CS-0071579 [1,1,0,0,0,0|1,0,1]=4 84 B6R0.4 CNCCC(C)C CS-W018343 [1,1,0,0,0,0|0,0,1]=3 85 B6R0.4 CNCCN(C)C CS-W022914 [1,1,0,0,0,0|1,0,1]=4 86 B6R0.4 O=C(O)CCCBr CS-W016047 [1,1,0,0,0,0|1,0,1]=4 87 B6R0.5 CC(C)(C)CCBr CS-B0401 [1,1,0,0,0,0|1,0,1]=4 88 B6R0.5 CC(C)(C)CCN CS-0036014 [1,1,0,0,0,0|1,0,1]=4 89 B6R0.5 CC(C)(O)CCN CS-0043489 [1,1,0,0,0,0|1,0,1]=4 90 B6R0.5 CS(=O)(=O)CCBr CS-0084612 [1,1,0,0,0,0|2,0,0]=4 91 B6R0.6 BrCCCCCBr CS-W019956 [1,1,0,0,0,0|1,0,1]=4 92 B6R0.6 C=CCCCCO CS-W013711 [1,1,0,0,0,0|1,0,0]=3 93 B6R0.6 N#CCCCCBr CS-D1429 [1,1,0,0,0,0|1,0,1]=4 94 B6R0.6 N#CCCCCCl CS-W022361 [1,1,0,0,0,0|1,0,1]=4 95 B6R0.6 OCCCCCO CS-W020635 [1,1,0,0,0,0|0,0,2]=4 96 B6R0.9 CCC(CC)NC CS-W000153 [1,1,0,0,0,0|1,0,1]=4 97 B8R0.2 [C@@H](N)(C(=O)O)[C@@H](C)OC CS-W008464 [0,2,0,0,0,0|2,0,0]=4 98 B8R0.5 CCC\C(C)=C\C(=O)O CS-0072967 [0,2,0,0,0,0|0,0,1]=3 99 B8R0.23 CC(=O)O[C@@H](C)C(=O)O CS-B0056 [0,2,0,0,0,0|1,0,1]=4 100 B8R0.23 CC(=O)O[C@H](C)C(=O)O CS-B0055 [0,2,0,0,0,0|1,0,1]=4 101 B8R0.3 CCC[C@@H](N)C(=O)OC CS-M2701 [0,2,0,0,0,0|1,0,0]=3 102 B8R0.8 C=CCC[C@H](N)C(=O)O CS-0100618 [0,2,0,0,0,0|1,0,1]=4 103 B6R1.2 NC1CCNC1 CS-W016190 [1,0,0,1,0,0|2,0,0]=4 104 B6R1.2 O=C1CCOC1 CS-D1574 [1,0,0,1,0,0|1,0,1]=4 105 B6R1.2 OC1CCNC1 CS-W022946 [1,0,0,1,0,0|1,0,1]=4 106 B6R1.2 O[C@@H]1CCNC1 CS-B1358 [1,0,0,1,0,0|1,0,1]=4 107 B6R1.2 O[C@@H]1CCNC1 CS-M0933 [1,0,0,1,0,0|1,0,1]=4 108 B6R1.2 O[C@@H]1CCOC1 CS-W002310 [1,0,0,1,0,0|1,0,1]=4 109 B6R1.2 O[C@H]1CCNC1 CS-M0906 [1,0,0,1,0,0|1,0,1]=4 110 B6R1.2 [C@@H]1(C)CCNC1 CS-0044082 [1,0,0,1,0,0|1,0,1]=4 111 B6R1.2 [C@H]1(F)CCNC1 CS-W004695 [1,0,0,1,0,0|2,0,0]=4 112 B6R1.3 CNCC1CC1 CS-0045377 [1,0,0,1,0,0|1,0,1]=4 113 B6R1.3 OCC[C@H]1CO1 CS-0081472 [1,0,0,1,0,0|1,0,1]=4 114 B6R1.5 CN1CC(O)C1 CS-0041554 [1,0,0,1,0,0|1,0,1]=4 115 B6R1.5 NC1CC(=O)C1 CS-W005321 [1,0,0,1,0,0|1,0,1]=4 116 B6R1.11 C[C@@H](N)C1CC1 CS-0034128 [1,0,0,1,0,0|1,0,0]=3 117 B6R1.11 C[C@H](N)C1CC1 CS-0036411 [1,0,0,1,0,0|1,0,0]=3 118 B6R1.11 O=S([O-])C1CC1 CS-W023133 [1,0,0,1,0,0|2,0,0]=4 119 B6R1.1 C1=CCNCC1 CS-W021272 [1,0,0,1,0,0|2,0,0]=4 120 B6R1.1 C1CCNCC1 CS-W004746 [1,0,0,1,0,0|1,0,1]=4 121 B8R1.4 CC1CNCC(C)C1 CS-W011255 [0,1,0,1,0,0|1,0,1]=4 122 B8R1.4 NC1=CC(=O)CCC1 CS-0032855 [0,1,0,1,0,0|1,0,1]=4 123 B8R1.2 C#CC1CCCCC1 CS-W022720 [0,1,0,1,0,0|1,0,1]=4 124 B8R1.2 COC1CCNCC1 CS-0040128 [0,1,0,1,0,0|2,0,0]=4 125 B8R1.2 COC1CCNCC1 CS-W005038 [0,1,0,1,0,0|2,0,0]=4 126 B8R1.2 N#CC1CCCCN1 CS-0092627 [0,1,0,1,0,0|1,0,1]=4 127 B8R1.2 N#CC1CCNCC1 CS-0007612 [0,1,0,1,0,0|1,0,1]=4 128 B8R1.2 NCC1CCCCC1 CS-0015361 [0,1,0,1,0,0|1,0,1]=4 129 B8R1.2 NCC1CCCCN1 CS-W011240 [0,1,0,1,0,0|1,0,1]=4 130 B8R1.2 NCC1CCOCC1 CS-W008973 [0,1,0,1,0,0|1,0,1]=4 131 B8R1.2 NNC1CCCCC1 CS-W007595 [0,1,0,1,0,0|2,0,0]=4 132 B8R1.2 NNC1CCOCC1 CS-0037407 [0,1,0,1,0,0|2,0,0]=4 133 B8R1.2 NNC1CCOCC1 CS-B0289 [0,1,0,1,0,0|2,0,0]=4 134 B8R1.2 O=CC1CCOCC1 CS-D1228 [0,1,0,1,0,0|0,0,0]=2 135 B8R1.2 OCC1CCCCC1 CS-W011242 [0,1,0,1,0,0|0,0,2]=4 136 B8R1.2 OCC1CCCCN1 CS-W013620 [0,1,0,1,0,0|0,0,2]=4 137 B8R1.2 OCC1CCOCC1 CS-D1227 [0,1,0,1,0,0|0,0,2]=4 138 B8R1.2 OC[C@H]1CCCCN1 CS-W018567 [0,1,0,1,0,0|0,0,2]=4 139 B8R1.3 CC1CCC(O)CC1 CS-0059254 [0,1,0,1,0,0|1,0,1]=4 140 B8R1.5 CC1=NCCCN1C CS-W021273 [0,1,0,1,0,0|2,0,0]=4 141 B8R1.5 CC1CNCCC1=O CS-D0046 [0,1,0,1,0,0|0,0,0]=2 142 B8R1.5 CC1NCCNC1=O CS-0046850 [0,1,0,1,0,0|1,0,0]=3 143 B8R1.5 O=C1NCCCC1O CS-W008630 [0,1,0,1,0,0|1,0,0]=3 144 B8R1.50 CC1C(=O)CCC1=O CS-W013660 [0,1,0,1,0,0|0,0,1]=3 145 B8R1.50 CN1CCN(C)C1=O CS-W008767 [0,1,0,1,0,0|1,0,0]=3 146 B8R1.50 CN1CCN(C)C1=[Cl+] CS-W010062 [0,1,0,1,0,0|2,0,0]=4 147 B8R1.7 O=C(O)C1=CCCC1 CS-W005540 [0,1,0,1,0,0|0,0,2]=4 148 B8R1.7 O=C(O)C1CCCN1 CS-W013624 [0,1,0,1,0,0|1,0,0]=3 149 B8R1.7 O=C(O)C1CCCO1 CS-W018496 [0,1,0,1,0,0|1,0,0]=3 150 B8R1.7 O=C(O)C1CCNC1 CS-W019683 [0,1,0,1,0,0|1,0,0]=3 151 B8R1.7 O=C(O)[C@@H]1CSCN1 CS-W013392 [0,1,0,1,0,0|2,0,0]=4 152 B8R1.7 O=C(O)[C@H]1CSCN1 CS-0097362 [0,1,0,1,0,0|2,0,0]=4 153 B8R1.23 O=C(O)C1CC(O)C1 CS-W019144 [0,1,0,1,0,0|1,0,0]=3 154 B8R1.23 [C@H]1(O)C[C@@H](C(=O)O)C1 CS-W005391 [0,1,0,1,0,0|1,0,0]=3 155 B8R1.78 CC1(C(=O)O)COC1 CS-W007834 [0,1,0,1,0,0|1,0,0]=3 156 B8R1.78 NC1(C(=O)O)CCC1 CS-B0092 [0,1,0,1,0,0|1,0,0]=3 157 B8R1.78 O=C(O)C1(Br)CCC1 CS-0040826 [0,1,0,1,0,0|1,0,0]=3 158 B8R1.11 CN1CCC[C@H]1CO CS-0030792 [0,1,0,1,0,0|0,0,2]=4 159 B8R1.11 N#CC1CCCC1=O CS-W005103 [0,1,0,1,0,0|0,0,1]=3 160 B8R1.72 CC1(N)CCCCC1 CS-0037804 [0,1,0,1,0,0|1,0,1]=4 161 B8R1.72 CC1(O)CCCCC1 CS-W013634 [0,1,0,1,0,0|1,0,1]=4