0 B5R0.3 CC(CO)CO CS-0021060 [0,0,0,0,0,0|1,0,1]=2 1 B5R0.3 CCC(=N)NO CS-D0340 [0,0,0,0,0,0|3,0,0]=3 2 B5R0.3 CCC(Br)CC CS-0015742 [0,0,0,0,0,0|3,0,1]=4 3 B5R0.3 CC[C@H](O)CO CS-0031373 [0,0,0,0,0,0|1,0,2]=3 4 B5R0.3 COC(C)CO CS-W011348 [0,0,0,0,0,0|3,0,1]=4 5 B5R0.3 NCC(O)CN CS-W007600 [0,0,0,0,0,0|2,0,2]=4 6 B5R0.3 NC[C@H](O)CCl CS-W021152 [0,0,0,0,0,0|2,0,2]=4 7 B5R0.3 NNC(=O)CO CS-W006527 [0,0,0,0,0,0|2,0,0]=2 8 B5R0.3 OC[C@@H](O)CCl CS-W018500 [0,0,0,0,0,0|1,0,2]=3 9 B5R0.3 [C@H](O)(CN)CO CS-W017771 [0,0,0,0,0,0|1,0,2]=3 10 B5R0.3 [C@H](O)(CO)CCl CS-W011275 [0,0,0,0,0,0|1,0,2]=3 11 B4R0.1 CC(=N)NO CS-W008635 [1,0,0,0,0,0|2,0,0]=3 12 B4R0.1 CC(=O)CN CS-W004850 [1,0,0,0,0,0|1,0,0]=2 13 B4R0.1 CC(=O)CO CS-0017823 [1,0,0,0,0,0|0,0,0]=1 14 B4R0.1 CC(N)CF CS-0107816 [1,0,0,0,0,0|2,0,1]=4 15 B4R0.1 CCC(=N)N CS-W019290 [1,0,0,0,0,0|3,0,0]=4 16 B4R0.1 CCS(=O)[O-] CS-0020098 [1,0,0,0,0,0|2,0,1]=4 17 B4R0.1 C[C@@H](O)CO CS-W020032 [1,0,0,0,0,0|0,0,2]=3 18 B4R0.1 C[C@H](N)CO CS-B1303 [1,0,0,0,0,0|1,0,1]=3 19 B4R0.1 C[C@H](O)CN CS-W019029 [1,0,0,0,0,0|1,0,2]=4 20 B4R0.1 C[C@H](O)CO CS-0011520 [1,0,0,0,0,0|0,0,2]=3 21 B4R0.1 N=C(O)CBr CS-W007330 [1,0,0,0,0,0|2,0,0]=3 22 B4R0.1 N=C(O)CO CS-W016686 [1,0,0,0,0,0|1,0,0]=2 23 B4R0.1 ON=C(Br)Br CS-W008748 [1,0,0,0,0,0|3,0,0]=4 24 B4R0.1 [C@@H](C)(N)CN CS-W008537 [1,0,0,0,0,0|2,0,1]=4 25 B4R0.1 [C@H](C)(O)CCl CS-W005784 [1,0,0,0,0,0|1,0,2]=4 26 B4R0.2 CC#CCO CS-B1382 [1,0,0,0,0,0|1,0,2]=4 27 B4R0.2 NNCCO CS-W007663 [1,0,0,0,0,0|2,0,1]=4 28 B4R0.2 NOCCO CS-W011361 [1,0,0,0,0,0|2,0,1]=4 29 B4R0.2 OCCCBr CS-W007337 [1,0,0,0,0,0|1,0,1]=3 30 B4R0.2 OCCCO CS-W018490 [1,0,0,0,0,0|0,0,1]=2 31 B6R0.1 CCC[C@H](N)CO CS-M1841 [0,1,0,0,0,0|2,0,1]=4 32 B6R0.1 CCOC(=O)C#N CS-0022374 [0,1,0,0,0,0|2,0,1]=4 33 B6R0.1 CCOC(=O)CO CS-W019892 [0,1,0,0,0,0|1,0,0]=2 34 B6R0.1 CNC(=O)CC#N CS-W018827 [0,1,0,0,0,0|3,0,0]=4 35 B6R0.1 COC(=O)CCBr CS-W008728 [0,1,0,0,0,0|3,0,0]=4 36 B6R0.1 OCCC(O)CO CS-0008443 [0,1,0,0,0,0|0,0,2]=3 37 B6R0.3 CC(C)C(=N)NO CS-W011311 [0,1,0,0,0,0|3,0,0]=4 38 B6R0.3 CC(C)C(=O)NN CS-0053723 [0,1,0,0,0,0|3,0,0]=4 39 B6R0.3 CC(C)[C@@H](N)CO CS-D0610 [0,1,0,0,0,0|2,0,1]=4 40 B6R0.3 CN(C)C(=O)CBr CS-W017882 [0,1,0,0,0,0|3,0,0]=4 41 B6R0.3 CN(C)C(=O)CN CS-0041045 [0,1,0,0,0,0|3,0,0]=4 42 B6R0.3 COC(=O)C(C)N CS-W011040 [0,1,0,0,0,0|3,0,0]=4 43 B6R0.3 COC(=O)[C@H](C)N CS-W008772 [0,1,0,0,0,0|3,0,0]=4 44 B6R0.3 [C@@H](C)(Cl)C(=O)OC CS-W011191 [0,1,0,0,0,0|3,0,0]=4 45 B6R0.3 [C@H](C)(N)C(=O)OC CS-W007986 [0,1,0,0,0,0|3,0,0]=4 46 B6R0.3 [C@H](C)(O)[C@H](N)CO CS-W013681 [0,1,0,0,0,0|1,0,1]=3 47 B6R0.3 [C@H](N)(CO)C(=N)O CS-W008254 [0,1,0,0,0,0|1,0,2]=4 48 B6R0.9 OCC(CO)CO CS-W005889 [0,1,0,0,0,0|0,0,2]=3 49 B6R1.2 O=C1C=CCC1 CS-W011359 [0,0,0,1,0,0|2,0,1]=4 50 B6R1.2 O=C1CCOC1 CS-D1574 [0,0,0,1,0,0|1,0,0]=2 51 B6R1.2 O[C@@H]1CCOC1 CS-W002310 [0,0,0,1,0,0|1,0,2]=4 52 B6R1.6 NCC1COC1 CS-W008698 [0,0,0,1,0,0|2,0,1]=4 53 B6R1.6 OCC1CCO1 CS-W019194 [0,0,0,1,0,0|1,0,2]=4 54 B6R1.6 OCC1COC1 CS-W004925 [0,0,0,1,0,0|1,0,1]=3 55 B6R1.7 NC1(CO)CC1 CS-D0148 [0,0,0,1,0,0|2,0,1]=4 56 B3R0.1 NCCBr CS-W008659 [2,0,0,0,0,0|2,0,0]=4 57 B3R0.2 CC(=O)[O-] CS-0084981 [2,0,0,0,0,0|0,0,1]=3 58 B3R0.2 CC(N)=S CS-W018499 [2,0,0,0,0,0|1,1,0]=4 59 B3R0.2 CS(=O)[O-] CS-0019422 [2,0,0,0,0,0|1,0,1]=4 60 B3R0.2 O=C([O-])[O-] CS-B1764 [2,0,0,0,0,0|0,0,2]=4 61 B5R0.1 CC#CC(=O)O CS-W007936 [1,1,0,0,0,0|1,0,1]=4 62 B5R0.1 CC(=O)CC#N CS-W020196 [1,1,0,0,0,0|1,0,0]=3 63 B5R0.1 CC(=O)CCCl CS-W022162 [1,1,0,0,0,0|1,0,0]=3 64 B5R0.1 CNCC(=O)O CS-W013507 [1,1,0,0,0,0|1,0,0]=3 65 B5R0.1 COCC(=O)O CS-W020123 [1,1,0,0,0,0|0,0,0]=2 66 B5R0.1 COC[C@H](C)O CS-0031378 [1,1,0,0,0,0|0,0,2]=4 67 B5R0.1 C[C@@H](N)CCO CS-W013746 [1,1,0,0,0,0|1,0,1]=4 68 B5R0.1 N=C(O)CCN CS-W007497 [1,1,0,0,0,0|2,0,0]=4 69 B5R0.1 O=C(O)\C=C\Br CS-0063842 [1,1,0,0,0,0|1,0,1]=4 70 B5R0.4 CC(C)(O)CO CS-W005057 [1,1,0,0,0,0|0,0,2]=4 71 B5R0.5 C=C(F)C(=O)O CS-W005285 [1,1,0,0,0,0|1,0,1]=4 72 B5R0.5 CC(=O)C(=O)[O-] CS-W016629 [1,1,0,0,0,0|0,0,2]=4 73 B5R0.5 C[C@@H](Cl)C(=O)O CS-0022394 [1,1,0,0,0,0|1,0,0]=3 74 B5R0.5 C[C@@H](N)C(N)=O CS-W022738 [1,1,0,0,0,0|2,0,0]=4 75 B5R0.5 O=C(O)C(=O)O CS-W004907 [1,1,0,0,0,0|0,0,1]=3 76 B5R0.2 BrC\C=C\CBr CS-0017873 [1,1,0,0,0,0|2,0,0]=4 77 B5R0.2 C#CCCCO CS-W011358 [1,1,0,0,0,0|1,0,1]=4 78 B5R0.2 COCCCBr CS-W010945 [1,1,0,0,0,0|1,0,1]=4 79 B5R0.2 COCCCO CS-W020636 [1,1,0,0,0,0|0,0,1]=3 80 B7R0.2 COC(=O)CC(=O)O CS-W007829 [0,2,0,0,0,0|2,0,0]=4 81 B7R0.2 [C@H](C)(O)CC(=O)OC CS-W011223 [0,2,0,0,0,0|2,0,0]=4 82 B7R0.5 CCOC(=O)[C@@H](C)N CS-W018066 [0,2,0,0,0,0|2,0,0]=4 83 B7R0.7 CCOC(=O)CCBr CS-W007449 [0,2,0,0,0,0|2,0,0]=4 84 B7R0.7 CCOC(=O)CNC CS-W020595 [0,2,0,0,0,0|2,0,0]=4 85 B7R0.10 COC(=O)C(=O)CBr CS-W008779 [0,2,0,0,0,0|1,0,1]=4 86 B7R0.10 COC(=O)C(N)CO CS-W014338 [0,2,0,0,0,0|2,0,0]=4 87 B7R0.10 COC(=O)[C@@H](C)CO CS-W023098 [0,2,0,0,0,0|2,0,0]=4 88 B7R0.10 [C@@H](N)(CO)C(=O)OC CS-W016249 [0,2,0,0,0,0|2,0,0]=4 89 B5R1.2 BrC1COC1 CS-D1251 [1,0,0,1,0,0|1,0,1]=4 90 B5R1.2 IC1COC1 CS-W017022 [1,0,0,1,0,0|1,0,1]=4 91 B5R1.2 NC1COC1 CS-D0204 [1,0,0,1,0,0|1,0,1]=4 92 B5R1.2 NC1COC1 CS-W018946 [1,0,0,1,0,0|1,0,1]=4 93 B5R1.2 O=C1CNC1 CS-W019264 [1,0,0,1,0,0|1,0,0]=3 94 B5R1.2 O=C1COC1 CS-M1912 [1,0,0,1,0,0|0,0,0]=2 95 B5R1.2 O=C1CSC1 CS-B0978 [1,0,0,1,0,0|0,1,0]=3 96 B5R1.2 OC1COC1 CS-W007362 [1,0,0,1,0,0|0,0,2]=4 97 B5R1.3 [C@@H]1(CO)CO1 CS-W013757 [1,0,0,1,0,0|0,0,2]=4 98 B7R1.1 OCC1=COC=C1 CS-W007708 [0,1,0,1,0,0|1,0,1]=4 99 B7R1.1 OCC1=CON=C1 CS-W000734 [0,1,0,1,0,0|1,0,1]=4 100 B7R1.2 O=C1CC(O)CN1 CS-W018808 [0,1,0,1,0,0|2,0,0]=4 101 B7R1.2 O=C1CCC(=O)C1 CS-D0815 [0,1,0,1,0,0|1,0,1]=4 102 B7R1.2 O=C1C[C@@H](O)CN1 CS-W013709 [0,1,0,1,0,0|2,0,0]=4 103 B7R1.3 O=C1CCNCC1 CS-W018762 [0,1,0,1,0,0|2,0,0]=4 104 B7R1.3 O=C1CCNCC1 CS-W020094 [0,1,0,1,0,0|2,0,0]=4 105 B7R1.3 O=C1COCCN1 CS-D1427 [0,1,0,1,0,0|1,0,0]=3 106 B7R1.3 O=C1COCCO1 CS-0031423 [0,1,0,1,0,0|1,0,0]=3 107 B7R1.3 O=C1CSCCN1 CS-W019146 [0,1,0,1,0,0|1,1,0]=4 108 B7R1.4 N[C@H]1CCOC1=O CS-0022019 [0,1,0,1,0,0|2,0,0]=4 109 B7R1.4 O=C1CCC=C1O CS-W019237 [0,1,0,1,0,0|1,0,1]=4 110 B7R1.4 O=C1NCCC1O CS-W005201 [0,1,0,1,0,0|1,0,0]=3 111 B7R1.4 O=C1OCCC1O CS-W013699 [0,1,0,1,0,0|1,0,0]=3 112 B7R1.22 COC(=O)[C@H]1CO1 CS-B1238 [0,1,0,1,0,0|2,0,0]=4 113 B7R1.25 CC1(CO)COC1 CS-W007726 [0,1,0,1,0,0|1,0,1]=4