0 B6R0.4 C#CCCC(=O)O CS-W008784 [0,0,0,0,0,0|1,0,1]=2 1 B6R0.4 C=CCCC(=O)O CS-W009138 [0,0,0,0,0,0|1,0,1]=2 2 B6R0.4 CC(=O)NCCN CS-W013694 [0,0,0,0,0,0|2,0,0]=2 3 B6R0.4 CC(=O)NCCO CS-W013689 [0,0,0,0,0,0|3,0,0]=3 4 B6R0.4 CC(C)CCCO CS-W007511 [0,0,0,0,0,0|3,0,1]=4 5 B6R0.4 CCOCC(=O)O CS-0071579 [0,0,0,0,0,0|2,0,0]=2 6 B6R0.4 N#CCCC(=O)O CS-W018565 [0,0,0,0,0,0|0,0,2]=2 7 B6R0.4 O=C(O)CCCBr CS-W016047 [0,0,0,0,0,0|1,0,0]=1 8 B5R0.1 CC#CC(=O)O CS-W007936 [1,0,0,0,0,0|0,0,2]=3 9 B5R0.1 CC(=O)CC#N CS-W020196 [1,0,0,0,0,0|1,0,2]=4 10 B5R0.1 CC(=O)CCCl CS-W022162 [1,0,0,0,0,0|2,0,0]=3 11 B5R0.1 CCCB(O)O CS-W007470 [1,0,0,0,0,0|1,0,1]=3 12 B5R0.1 CCOC(=N)N CS-W019160 [1,0,0,0,0,0|3,0,0]=4 13 B5R0.1 CCOC(=S)[S-] CS-W020193 [1,0,0,0,0,0|1,2,0]=4 14 B5R0.1 CNCC(=O)O CS-W013507 [1,0,0,0,0,0|1,0,0]=2 15 B5R0.1 COCC(=O)O CS-W020123 [1,0,0,0,0,0|1,0,0]=2 16 B5R0.1 COC[C@H](C)O CS-0031378 [1,0,0,0,0,0|2,0,1]=4 17 B5R0.1 N=C(O)CCN CS-W007497 [1,0,0,0,0,0|1,0,0]=2 18 B5R0.1 O=C(O)\C=C\Br CS-0063842 [1,0,0,0,0,0|1,0,2]=4 19 B5R0.2 C#CCCCO CS-W011358 [1,0,0,0,0,0|1,0,2]=4 20 B5R0.2 C=CCCCBr CS-W018483 [1,0,0,0,0,0|2,0,0]=3 21 B5R0.2 COCCCBr CS-W010945 [1,0,0,0,0,0|3,0,0]=4 22 B5R0.2 COCCCO CS-W020636 [1,0,0,0,0,0|2,0,1]=4 23 B5R0.2 ClCCCCI CS-W019348 [1,0,0,0,0,0|2,0,1]=4 24 B5R0.2 NCCCCBr CS-W005399 [1,0,0,0,0,0|1,0,1]=3 25 B5R0.2 NCCCCF CS-0098954 [1,0,0,0,0,0|1,0,1]=3 26 B7R0.2 COC(=O)CC(=O)O CS-W007829 [0,1,0,0,0,0|2,0,1]=4 27 B7R0.2 NC[C@@H](O)CC(=O)O CS-W023137 [0,1,0,0,0,0|0,0,0]=1 28 B7R0.2 [C@H](O)(CN)CC(=O)O CS-W005749 [0,1,0,0,0,0|0,0,0]=1 29 B7R0.3 COC(=O)CCCBr CS-W004701 [0,1,0,0,0,0|1,0,0]=2 30 B7R0.3 COC(=O)CCCCl CS-0001466 [0,1,0,0,0,0|1,0,0]=2 31 B7R0.4 C#CCCCC(=O)O CS-W009272 [0,1,0,0,0,0|1,0,0]=2 32 B7R0.4 C#CCOCC(=O)O CS-0070099 [0,1,0,0,0,0|1,0,1]=3 33 B7R0.4 CC(=O)OCCCCl CS-W017752 [0,1,0,0,0,0|2,0,0]=3 34 B7R0.4 CCO\C=C\C(=O)O CS-W019195 [0,1,0,0,0,0|1,0,2]=4 35 B7R0.4 COC\C=C\C(=O)O CS-0100437 [0,1,0,0,0,0|1,0,2]=4 36 B7R0.4 O=C(O)CCCCBr CS-W017172 [0,1,0,0,0,0|1,0,0]=2 37 B7R0.4 O=C(O)CCCCCl CS-W022362 [0,1,0,0,0,0|1,0,0]=2 38 B7R0.4 O=C([O-])CCCCO CS-0047732 [0,1,0,0,0,0|1,0,1]=3 39 B7R0.5 COC[C@@H](N)C(=O)O CS-0031341 [0,1,0,0,0,0|2,0,0]=3 40 B7R0.5 NCCC(N)C(=O)O CS-W010735 [0,1,0,0,0,0|0,0,0]=1 41 B7R0.5 N[C@H](CCS)C(=O)O CS-M1780 [0,1,0,0,0,0|1,0,0]=2 42 B7R0.5 [C@H](N)(CCN)C(=O)O CS-W010734 [0,1,0,0,0,0|0,0,0]=1 43 B7R0.6 O=C([O-])CSC(F)F CS-B0604 [0,1,0,0,0,0|2,0,1]=4 44 B7R0.8 CS(=O)(=O)CCCO CS-W004952 [0,1,0,0,0,0|2,0,1]=4 45 B7R0.8 NCCOS(=O)(=O)O CS-0059227 [0,1,0,0,0,0|2,0,0]=3 46 B7R1.2 C[C@H]1COC(=O)O1 CS-W011314 [0,0,0,1,0,0|2,0,0]=3 47 B7R1.2 N[C@@H]1COC(=O)C1 CS-W009169 [0,0,0,1,0,0|2,0,0]=3 48 B7R1.2 O=C1CC(O)CN1 CS-W018808 [0,0,0,1,0,0|3,0,0]=4 49 B7R1.2 O=C1CCC(=O)C1 CS-D0815 [0,0,0,1,0,0|2,0,1]=4 50 B7R1.2 O=C1C[C@@H](O)CN1 CS-W013709 [0,0,0,1,0,0|3,0,0]=4 51 B7R1.3 N[C@H]1CCCNC1 CS-W020063 [0,0,0,1,0,0|2,0,1]=4 52 B7R1.3 O=C1CCNCC1 CS-W018762 [0,0,0,1,0,0|3,0,0]=4 53 B7R1.3 O=C1CCNCC1 CS-W020094 [0,0,0,1,0,0|3,0,0]=4 54 B7R1.3 O=C1COCCN1 CS-D1427 [0,0,0,1,0,0|3,0,0]=4 55 B7R1.3 O=C1COCCO1 CS-0031423 [0,0,0,1,0,0|2,0,0]=3 56 B7R1.3 O=C1CSCCN1 CS-W019146 [0,0,0,1,0,0|3,0,0]=4 57 B7R1.3 OC1=NCCC=C1 CS-W006454 [0,0,0,1,0,0|3,0,0]=4 58 B7R1.3 OC1CCCNC1 CS-W013706 [0,0,0,1,0,0|1,0,1]=3 59 B7R1.3 OC1CNCCO1 CS-W006148 [0,0,0,1,0,0|2,0,1]=4 60 B7R1.3 [C@@H]1(O)CCCNC1 CS-W013330 [0,0,0,1,0,0|1,0,1]=3 61 B7R1.3 [C@H]1(C)CCCNC1 CS-W006435 [0,0,0,1,0,0|2,0,1]=4 62 B7R1.12 O=C(O)[C@@H]1C[C@@H]1I CS-M3337 [0,0,0,1,0,0|1,0,0]=2 63 B7R1.12 O=C(O)[C@@H]1C[C@H]1F CS-W000621 [0,0,0,1,0,0|1,0,0]=2 64 B7R1.14 O=S1(=O)CCCO1 CS-W011195 [0,0,0,1,0,0|2,0,1]=4 65 B7R1.18 NC(=O)C1CCC1 CS-D0904 [0,0,0,1,0,0|2,0,0]=3 66 B7R1.18 O=C(O)C1CCC1 CS-W011325 [0,0,0,1,0,0|1,0,0]=2 67 B4R0.1 CC(=O)CN CS-W004850 [2,0,0,0,0,0|1,0,0]=3 68 B4R0.1 CC(=O)CO CS-0017823 [2,0,0,0,0,0|2,0,0]=4 69 B4R0.1 CCC(=N)N CS-W019290 [2,0,0,0,0,0|2,0,0]=4 70 B4R0.1 CCS(=O)[O-] CS-0020098 [2,0,0,0,0,0|1,0,1]=4 71 B4R0.1 C[C@H](O)CN CS-W019029 [2,0,0,0,0,0|1,0,1]=4 72 B4R0.1 N=C(O)CBr CS-W007330 [2,0,0,0,0,0|2,0,0]=4 73 B4R0.1 N=C(O)CO CS-W016686 [2,0,0,0,0,0|2,0,0]=4 74 B4R0.2 C#CCCN CS-0059198 [2,0,0,0,0,0|0,0,2]=4 75 B4R0.2 CSCCN CS-0063136 [2,0,0,0,0,0|1,0,1]=4 76 B4R0.2 N#CCCN CS-D1507 [2,0,0,0,0,0|1,0,1]=4 77 B4R0.2 NCCON CS-M2746 [2,0,0,0,0,0|2,0,0]=4 78 B4R0.2 NNCCO CS-W007663 [2,0,0,0,0,0|1,0,0]=3 79 B4R0.2 NOCCO CS-W011361 [2,0,0,0,0,0|1,0,0]=3 80 B4R0.2 OCCCBr CS-W007337 [2,0,0,0,0,0|1,0,0]=3 81 B4R0.2 OCCCO CS-W018490 [2,0,0,0,0,0|1,0,0]=3 82 B6R0.1 CC#CC(=O)OC CS-0066219 [1,1,0,0,0,0|0,0,2]=4 83 B6R0.1 CCC[C@H](N)CO CS-M1841 [1,1,0,0,0,0|1,0,1]=4 84 B6R0.1 CCOC(=O)C#N CS-0022374 [1,1,0,0,0,0|2,0,0]=4 85 B6R0.1 CCOC(=O)CO CS-W019892 [1,1,0,0,0,0|1,0,0]=3 86 B6R0.1 CCO\C(O)=N\N CS-W008412 [1,1,0,0,0,0|2,0,0]=4 87 B6R0.1 COC(=O)CCBr CS-W008728 [1,1,0,0,0,0|1,0,0]=3 88 B6R0.2 CC(=O)NC(C)C CS-M3536 [1,1,0,0,0,0|2,0,0]=4 89 B6R0.2 CC(O)CC(=O)[O-] CS-W011168 [1,1,0,0,0,0|0,0,1]=3 90 B6R0.2 C[C@H](O)C[C@H](C)O CS-0085738 [1,1,0,0,0,0|1,0,1]=4 91 B6R0.2 NC(=O)CC(N)=O CS-W011312 [1,1,0,0,0,0|1,0,1]=4 92 B6R0.2 [C@H](C)(O)CC(=O)[O-] CS-W016567 [1,1,0,0,0,0|0,0,1]=3 93 B6R0.3 C=CC(C)C(=O)O CS-0006592 [1,1,0,0,0,0|0,0,2]=4 94 B6R0.3 CCC(N)C(=O)O CS-W011306 [1,1,0,0,0,0|0,0,0]=2 95 B6R0.3 CC[C@H](N)C(=O)O CS-0044026 [1,1,0,0,0,0|0,0,0]=2 96 B6R0.3 CC[C@H](N)C(N)=O CS-B0864 [1,1,0,0,0,0|1,0,0]=3 97 B6R0.3 CN[C@H](C)C(=O)O CS-0094542 [1,1,0,0,0,0|1,0,0]=3 98 B6R0.3 N[C@H](CCl)C(=O)O CS-0100201 [1,1,0,0,0,0|1,0,0]=3 99 B6R0.3 N[C@H](CS)C(=O)O CS-0046802 [1,1,0,0,0,0|1,0,0]=3 100 B6R0.3 N[C@H](CS)C(=O)O CS-W002074 [1,1,0,0,0,0|1,0,0]=3 101 B6R0.3 N[C@H](CS)C(=O)O CS-W019341 [1,1,0,0,0,0|1,0,0]=3 102 B6R0.3 [C@@H](C)(NC)C(=O)O CS-W016642 [1,1,0,0,0,0|1,0,0]=3 103 B6R0.3 [C@H](N)(CO)C(=N)O CS-W008254 [1,1,0,0,0,0|2,0,0]=4 104 B6R0.5 CC(C)(O)CCN CS-0043489 [1,1,0,0,0,0|1,0,1]=4 105 B6R0.6 C=CCCCCO CS-W013711 [1,1,0,0,0,0|1,0,1]=4 106 B6R0.6 OCCCCCO CS-W020635 [1,1,0,0,0,0|1,0,1]=4 107 B8R0.2 [C@@H](N)(C(=O)O)[C@@H](C)OC CS-W008464 [0,2,0,0,0,0|2,0,0]=4 108 B8R0.5 CCC\C(C)=C\C(=O)O CS-0072967 [0,2,0,0,0,0|1,0,1]=4 109 B8R0.23 N[C@@H](CS(=O)O)C(=O)O CS-W017946 [0,2,0,0,0,0|2,0,0]=4 110 B8R0.34 CC(C)(CN)CC(=O)O CS-0016326 [0,2,0,0,0,0|0,0,0]=2 111 B8R0.1 CCOC(=O)CCC#N CS-0094471 [0,2,0,0,0,0|0,0,2]=4 112 B8R0.1 CCOC(=O)CCCN CS-W010794 [0,2,0,0,0,0|0,0,0]=2 113 B8R0.3 CCC[C@@H](N)C(=O)OC CS-M2701 [0,2,0,0,0,0|1,0,0]=3 114 B8R0.6 COC(=O)CCCCCl CS-0098043 [0,2,0,0,0,0|1,0,0]=3 115 B8R0.6 COC(=O)CCCCN CS-0018002 [0,2,0,0,0,0|0,0,0]=2 116 B8R0.6 COCCCC(=O)OC CS-W011093 [0,2,0,0,0,0|1,0,0]=3 117 B8R0.8 C=CCC[C@H](N)C(=O)O CS-0100618 [0,2,0,0,0,0|1,0,0]=3 118 B8R0.7 C=CCCCCC(=O)O CS-0097711 [0,2,0,0,0,0|1,0,0]=3 119 B8R0.7 COCCOCC(=O)O CS-0084611 [0,2,0,0,0,0|1,0,0]=3 120 B8R0.7 N=C(N)NCCCCN CS-0058963 [0,2,0,0,0,0|2,0,0]=4 121 B8R0.7 O=C(O)CCCCCCl CS-W018132 [0,2,0,0,0,0|1,0,0]=3 122 B8R0.21 NCCCCP(=O)(O)O CS-W019288 [0,2,0,0,0,0|1,0,0]=3 123 B8R0.28 CC(=O)NCCC(=O)O CS-0005652 [0,2,0,0,0,0|1,0,1]=4 124 B8R0.28 CN(C)C\C=C\C(=O)O CS-M0298 [0,2,0,0,0,0|0,0,2]=4 125 B6R1.2 O=C1C=CCC1 CS-W011359 [1,0,0,1,0,0|1,0,1]=4 126 B6R1.2 O=C1C=CCO1 CS-W008270 [1,0,0,1,0,0|0,0,2]=4 127 B6R1.2 O=C1CCOC1 CS-D1574 [1,0,0,1,0,0|2,0,0]=4 128 B6R1.2 O=C1NCCS1 CS-W023026 [1,0,0,1,0,0|1,1,0]=4 129 B6R1.2 OC1CCNC1 CS-W022946 [1,0,0,1,0,0|1,0,1]=4 130 B6R1.2 O[C@@H]1CCNC1 CS-B1358 [1,0,0,1,0,0|1,0,1]=4 131 B6R1.2 O[C@@H]1CCNC1 CS-M0933 [1,0,0,1,0,0|1,0,1]=4 132 B6R1.2 O[C@H]1CCNC1 CS-M0906 [1,0,0,1,0,0|1,0,1]=4 133 B6R1.5 NC1CC(=O)C1 CS-W005321 [1,0,0,1,0,0|1,0,0]=3 134 B6R1.11 O=S([O-])C1CC1 CS-W023133 [1,0,0,1,0,0|1,0,1]=4 135 B6R1.11 OB(O)C1CC1 CS-D1018 [1,0,0,1,0,0|1,0,1]=4 136 B6R1.1 C1=CCNCC1 CS-W021272 [1,0,0,1,0,0|1,0,1]=4 137 B6R1.1 C1CCNCC1 CS-W004746 [1,0,0,1,0,0|1,0,1]=4 138 B6R1.6 NCC1CNC1 CS-W022574 [1,0,0,1,0,0|2,0,0]=4 139 B6R1.6 NCC1COC1 CS-W008698 [1,0,0,1,0,0|2,0,0]=4 140 B6R1.6 OCC1CCO1 CS-W019194 [1,0,0,1,0,0|1,0,1]=4 141 B8R1.1 C=CC1COC(=O)C1 CS-B0698 [0,1,0,1,0,0|1,0,1]=4 142 B8R1.1 NC[C@H]1CCC(=O)N1 CS-0105178 [0,1,0,1,0,0|1,0,0]=3 143 B8R1.1 O=C1CCC(CBr)O1 CS-M2142 [0,1,0,1,0,0|1,0,0]=3 144 B8R1.1 O=C1CC[C@@H](CO)N1 CS-B0366 [0,1,0,1,0,0|2,0,0]=4 145 B8R1.1 O=C1N[C@@H](CO)CO1 CS-0067476 [0,1,0,1,0,0|2,0,0]=4 146 B8R1.4 NC1=CC(=O)CCC1 CS-0032855 [0,1,0,1,0,0|1,0,0]=3 147 B8R1.34 O=C(O)CC1CCC1 CS-D0460 [0,1,0,1,0,0|1,0,0]=3 148 B8R1.51 CC1(C)CCC(=O)N1 CS-W022267 [0,1,0,1,0,0|2,0,0]=4 149 B8R1.51 N[C@@H]1CCS(=O)(=O)C1 CS-B0948 [0,1,0,1,0,0|1,0,1]=4 150 B8R1.3 N[C@H]1CC[C@H](O)CC1 CS-W019841 [0,1,0,1,0,0|1,0,1]=4 151 B8R1.3 O=C1CC[C@@H](O)CN1 CS-D0041 [0,1,0,1,0,0|2,0,0]=4 152 B8R1.3 O=C1CC[C@H](O)CN1 CS-D0042 [0,1,0,1,0,0|2,0,0]=4 153 B8R1.5 CC1NCCNC1=O CS-0046850 [0,1,0,1,0,0|2,0,0]=4 154 B8R1.5 O=C1NCCCC1O CS-W008630 [0,1,0,1,0,0|0,0,1]=3 155 B8R1.7 O=C(O)C1=CCCC1 CS-W005540 [0,1,0,1,0,0|1,0,0]=3 156 B8R1.7 O=C(O)C1CCCN1 CS-W013624 [0,1,0,1,0,0|0,0,0]=2 157 B8R1.7 O=C(O)C1CCCO1 CS-W018496 [0,1,0,1,0,0|1,0,0]=3 158 B8R1.7 O=C(O)C1CCNC1 CS-W019683 [0,1,0,1,0,0|0,0,0]=2 159 B8R1.7 O=C(O)[C@@H]1CSCN1 CS-W013392 [0,1,0,1,0,0|0,0,0]=2 160 B8R1.7 O=C(O)[C@H]1CSCN1 CS-0097362 [0,1,0,1,0,0|0,0,0]=2 161 B8R1.72 O=S1(=O)CCCCO1 CS-W018691 [0,1,0,1,0,0|2,0,0]=4 162 B8R1.23 O=C(O)C1CC(O)C1 CS-W019144 [0,1,0,1,0,0|1,0,0]=3 163 B8R1.23 [C@H]1(O)C[C@@H](C(=O)O)C1 CS-W005391 [0,1,0,1,0,0|1,0,0]=3 164 B8R1.78 CC1(C(=O)O)COC1 CS-W007834 [0,1,0,1,0,0|2,0,0]=4 165 B8R1.78 NC1(C(=O)O)CCC1 CS-B0092 [0,1,0,1,0,0|1,0,0]=3 166 B8R1.78 O=C(O)C1(Br)CCC1 CS-0040826 [0,1,0,1,0,0|1,0,0]=3 167 B8R1.77 CC1(C)C[C@@H]1C(N)=O CS-W013652 [0,1,0,1,0,0|2,0,0]=4