0 B6R0.3 C=CC(C)C(=O)O CS-0006592 [0,0,0,0,0,0|2,0,1]=3 1 B6R0.3 CC(C)[C@@H](N)CO CS-D0610 [0,0,0,0,0,0|2,1,1]=4 2 B6R0.3 CCC(N)C(=O)O CS-W011306 [0,0,0,0,0,0|1,0,0]=1 3 B6R0.3 CC[C@H](N)C(=O)O CS-0044026 [0,0,0,0,0,0|1,0,0]=1 4 B6R0.3 CC[C@H](N)C(N)=O CS-B0864 [0,0,0,0,0,0|2,0,0]=2 5 B6R0.3 CN[C@H](C)C(=O)O CS-0094542 [0,0,0,0,0,0|3,0,0]=3 6 B6R0.3 N[C@H](CCl)C(=O)O CS-0100201 [0,0,0,0,0,0|1,0,0]=1 7 B6R0.3 N[C@H](CS)C(=O)O CS-0046802 [0,0,0,0,0,0|0,0,0]=0 8 B6R0.3 N[C@H](CS)C(=O)O CS-W002074 [0,0,0,0,0,0|0,0,0]=0 9 B6R0.3 N[C@H](CS)C(=O)O CS-W019341 [0,0,0,0,0,0|0,0,0]=0 10 B6R0.3 [C@@H](C)(NC)C(=O)O CS-W016642 [0,0,0,0,0,0|3,0,0]=3 11 B6R0.3 [C@H](C)(O)[C@H](N)CO CS-W013681 [0,0,0,0,0,0|1,1,1]=3 12 B6R0.3 [C@H](N)(CO)C(=N)O CS-W008254 [0,0,0,0,0,0|1,1,0]=2 13 B5R0.1 CC#CC(=O)O CS-W007936 [1,0,0,0,0,0|1,0,2]=4 14 B5R0.1 CC(=O)CC#N CS-W020196 [1,0,0,0,0,0|2,0,1]=4 15 B5R0.1 CC(=O)CCCl CS-W022162 [1,0,0,0,0,0|2,0,0]=3 16 B5R0.1 CCCB(O)O CS-W007470 [1,0,0,0,0,0|2,0,1]=4 17 B5R0.1 CNCC(=O)O CS-W013507 [1,0,0,0,0,0|2,0,0]=3 18 B5R0.1 COCC(=O)O CS-W020123 [1,0,0,0,0,0|2,0,0]=3 19 B5R0.1 N=C(O)CCN CS-W007497 [1,0,0,0,0,0|2,0,0]=3 20 B5R0.1 O=C(O)\C=C\Br CS-0063842 [1,0,0,0,0,0|1,0,2]=4 21 B5R0.3 CC(CO)CO CS-0021060 [1,0,0,0,0,0|1,1,1]=4 22 B5R0.3 CC[C@H](O)CO CS-0031373 [1,0,0,0,0,0|2,0,1]=4 23 B5R0.3 OC[C@@H](O)CCl CS-W018500 [1,0,0,0,0,0|2,0,1]=4 24 B5R0.3 [C@H](O)(CN)CO CS-W017771 [1,0,0,0,0,0|2,0,1]=4 25 B5R0.3 [C@H](O)(CO)CCl CS-W011275 [1,0,0,0,0,0|2,0,1]=4 26 B5R0.5 C=C(F)C(=O)O CS-W005285 [1,0,0,0,0,0|1,0,2]=4 27 B5R0.5 CC(=O)C(=O)[O-] CS-W016629 [1,0,0,0,0,0|1,0,2]=4 28 B5R0.5 C[C@@H](Cl)C(=O)O CS-0022394 [1,0,0,0,0,0|1,0,0]=2 29 B5R0.5 C[C@@H](N)C(N)=O CS-W022738 [1,0,0,0,0,0|1,0,0]=2 30 B5R0.5 O=C(O)C(=O)O CS-W004907 [1,0,0,0,0,0|1,1,1]=4 31 B7R0.5 COC[C@@H](N)C(=O)O CS-0031341 [0,1,0,0,0,0|0,1,0]=2 32 B7R0.5 NCCC(N)C(=O)O CS-W010735 [0,1,0,0,0,0|1,0,0]=2 33 B7R0.5 N[C@H](CCS)C(=O)O CS-M1780 [0,1,0,0,0,0|0,0,0]=1 34 B7R0.5 [C@H](N)(CCN)C(=O)O CS-W010734 [0,1,0,0,0,0|1,0,0]=2 35 B7R0.10 C=C(CBr)C(=O)OC CS-W017298 [0,1,0,0,0,0|2,0,1]=4 36 B7R0.10 CC[C@@H](N)C(=O)OC CS-0059300 [0,1,0,0,0,0|1,0,0]=2 37 B7R0.10 COC(=O)C(=O)CBr CS-W008779 [0,1,0,0,0,0|2,0,1]=4 38 B7R0.10 COC(=O)C(Cl)CCl CS-W017982 [0,1,0,0,0,0|2,0,0]=3 39 B7R0.10 COC(=O)C(N)CO CS-W014338 [0,1,0,0,0,0|0,1,0]=2 40 B7R0.10 COC(=O)[C@@H](C)CO CS-W023098 [0,1,0,0,0,0|1,1,0]=3 41 B7R0.10 COC(=O)[C@H](N)CS CS-W020211 [0,1,0,0,0,0|0,0,0]=1 42 B7R0.10 [C@@H](N)(CO)C(=O)OC CS-W016249 [0,1,0,0,0,0|0,1,0]=2 43 B7R0.13 CC(C)(CF)C(=O)O CS-W005928 [0,1,0,0,0,0|2,0,0]=3 44 B7R0.13 CCC(C)(C)C(=O)O CS-W016597 [0,1,0,0,0,0|2,0,0]=3 45 B7R0.13 CC[C@@](C)(N)C(=O)O CS-W020180 [0,1,0,0,0,0|1,0,0]=2 46 B7R0.13 CC[C@](C)(N)C(=O)O CS-W008544 [0,1,0,0,0,0|1,0,0]=2 47 B7R0.15 O=C(O)C(CBr)CBr CS-0003905 [0,1,0,0,0,0|2,0,0]=3 48 B7R0.15 O=C(O)C(CS)CS CS-M3522 [0,1,0,0,0,0|1,0,0]=2 49 B7R0.16 CC(C)[C@H](O)C(=O)O CS-0000171 [0,1,0,0,0,0|2,0,0]=3 50 B7R0.16 C[C@@H](O)[C@H](N)C(N)=O CS-W021072 [0,1,0,0,0,0|1,1,0]=3 51 B7R1.4 N[C@H]1CCC[C@H]1O CS-W003393 [0,0,0,1,0,0|2,0,1]=4 52 B7R1.4 N[C@H]1CCOC1=O CS-0022019 [0,0,0,1,0,0|1,0,0]=2 53 B7R1.4 O=C1NCCC1O CS-W005201 [0,0,0,1,0,0|3,0,0]=4 54 B7R1.4 O=C1OCCC1O CS-W013699 [0,0,0,1,0,0|2,0,0]=3 55 B7R1.12 O=C(O)[C@@H]1C[C@@H]1I CS-M3337 [0,0,0,1,0,0|2,0,0]=3 56 B7R1.12 O=C(O)[C@@H]1C[C@H]1F CS-W000621 [0,0,0,1,0,0|2,0,0]=3 57 B7R1.18 NC(=O)C1CCC1 CS-D0904 [0,0,0,1,0,0|3,0,0]=4 58 B7R1.18 O=C(O)C1CCC1 CS-W011325 [0,0,0,1,0,0|2,0,0]=3 59 B7R1.19 O=C(O)C1(Br)CC1 CS-0043838 [0,0,0,1,0,0|2,0,0]=3 60 B7R0.2 NC[C@@H](O)CC(=O)O CS-W023137 [0,0,0,0,0,1|2,0,0]=3 61 B7R0.2 [C@H](O)(CN)CC(=O)O CS-W005749 [0,0,0,0,0,1|2,0,0]=3 62 B4R0.1 CC(=O)CN CS-W004850 [2,0,0,0,0,0|1,0,0]=3 63 B4R0.1 CC(=O)CO CS-0017823 [2,0,0,0,0,0|1,1,0]=4 64 B4R0.1 CC(N)CF CS-0107816 [2,0,0,0,0,0|1,0,1]=4 65 B4R0.1 CCC(=N)N CS-W019290 [2,0,0,0,0,0|2,0,0]=4 66 B4R0.1 CCS(=O)[O-] CS-0020098 [2,0,0,0,0,0|1,0,1]=4 67 B4R0.1 C[C@@H](O)CO CS-W020032 [2,0,0,0,0,0|1,0,1]=4 68 B4R0.1 C[C@H](N)CO CS-B1303 [2,0,0,0,0,0|0,0,1]=3 69 B4R0.1 C[C@H](O)CN CS-W019029 [2,0,0,0,0,0|1,0,1]=4 70 B4R0.1 C[C@H](O)CO CS-0011520 [2,0,0,0,0,0|1,0,1]=4 71 B4R0.1 N=C(O)CBr CS-W007330 [2,0,0,0,0,0|2,0,0]=4 72 B4R0.1 N=C(O)CO CS-W016686 [2,0,0,0,0,0|1,1,0]=4 73 B4R0.1 [C@@H](C)(N)CN CS-W008537 [2,0,0,0,0,0|1,0,1]=4 74 B4R0.1 [C@H](C)(O)CCl CS-W005784 [2,0,0,0,0,0|2,0,0]=4 75 B4R0.2 OCCCBr CS-W007337 [2,0,0,0,0,0|1,0,1]=4 76 B4R0.2 OCCCO CS-W018490 [2,0,0,0,0,0|0,1,1]=4 77 B6R0.1 CCOC(=O)CO CS-W019892 [1,1,0,0,0,0|2,0,0]=4 78 B6R0.1 COC(=O)CCBr CS-W008728 [1,1,0,0,0,0|1,0,0]=3 79 B6R0.2 CC(O)CC(=O)[O-] CS-W011168 [1,1,0,0,0,0|0,1,1]=4 80 B6R0.2 [C@H](C)(O)CC(=O)[O-] CS-W016567 [1,1,0,0,0,0|0,1,1]=4 81 B6R0.4 C#CCCC(=O)O CS-W008784 [1,1,0,0,0,0|1,0,0]=3 82 B6R0.4 C=CCCC(=O)O CS-W009138 [1,1,0,0,0,0|1,0,0]=3 83 B6R0.4 CC(=O)NCCN CS-W013694 [1,1,0,0,0,0|2,0,0]=4 84 B6R0.4 CC(=O)NCCO CS-W013689 [1,1,0,0,0,0|1,1,0]=4 85 B6R0.4 CCOCC(=O)O CS-0071579 [1,1,0,0,0,0|1,0,0]=3 86 B6R0.4 N#CCCC(=O)O CS-W018565 [1,1,0,0,0,0|1,0,0]=3 87 B6R0.4 O=C(O)CCCBr CS-W016047 [1,1,0,0,0,0|1,0,0]=3 88 B6R0.7 O=C(O)C(F)(F)F CS-0103532 [1,1,0,0,0,0|2,0,0]=4 89 B6R0.7 O=C(O)C(F)(F)F CS-W017765 [1,1,0,0,0,0|2,0,0]=4 90 B8R0.34 CC(C)(CN)CC(=O)O CS-0016326 [0,1,0,0,0,1|2,0,0]=4 91 B8R0.3 CCC[C@@H](N)C(=O)OC CS-M2701 [0,2,0,0,0,0|1,0,0]=3 92 B8R0.3 CCOC(=O)C(Br)CBr CS-W012517 [0,2,0,0,0,0|2,0,0]=4 93 B8R0.3 CCOC(=O)[C@@H](N)CS CS-B1669 [0,2,0,0,0,0|0,0,0]=2 94 B8R0.3 [C@H](N)(CO)C(=O)OCC CS-W017712 [0,2,0,0,0,0|0,1,0]=3 95 B8R0.8 C=CCC[C@H](N)C(=O)O CS-0100618 [0,2,0,0,0,0|1,0,0]=3 96 B8R0.13 COC(=O)C(C)(C)CN CS-W018801 [0,2,0,0,0,0|2,0,0]=4 97 B8R0.13 COC(=O)C(C)(C)CO CS-W013414 [0,2,0,0,0,0|1,1,0]=4 98 B8R0.36 CCC(N)(CC)C(=O)O CS-W005544 [0,2,0,0,0,0|1,0,0]=3 99 B8R0.18 CN[C@H](C(=O)O)C(C)C CS-0010219 [0,2,0,0,0,0|1,0,0]=3 100 B6R1.2 O=C1C=CCC1 CS-W011359 [1,0,0,1,0,0|2,0,0]=4 101 B6R1.2 O=C1CCOC1 CS-D1574 [1,0,0,1,0,0|1,1,0]=4 102 B6R1.5 NC1CC(=O)C1 CS-W005321 [1,0,0,1,0,0|2,0,0]=4 103 B6R1.7 NC1(CO)CC1 CS-D0148 [1,0,0,1,0,0|1,0,1]=4 104 B8R1.1 O=C1N[C@@H](CO)CO1 CS-0067476 [0,0,0,1,0,1|1,1,0]=4 105 B8R1.34 O=C(O)CC1CCC1 CS-D0460 [0,0,0,1,0,1|2,0,0]=4 106 B8R1.7 O=C(O)C1CCCN1 CS-W013624 [0,1,0,1,0,0|1,0,0]=3 107 B8R1.7 O=C(O)C1CCCO1 CS-W018496 [0,1,0,1,0,0|2,0,0]=4 108 B8R1.7 O=C(O)C1CCNC1 CS-W019683 [0,1,0,1,0,0|1,0,0]=3 109 B8R1.7 O=C(O)[C@@H]1CSCN1 CS-W013392 [0,1,0,1,0,0|0,0,0]=2 110 B8R1.7 O=C(O)[C@H]1CSCN1 CS-0097362 [0,1,0,1,0,0|0,0,0]=2 111 B8R1.23 O=C(O)C1CC(O)C1 CS-W019144 [0,1,0,1,0,0|1,1,0]=4 112 B8R1.23 [C@H]1(O)C[C@@H](C(=O)O)C1 CS-W005391 [0,1,0,1,0,0|1,1,0]=4 113 B8R1.78 CC1(C(=O)O)COC1 CS-W007834 [0,1,0,1,0,0|1,1,0]=4 114 B8R1.78 NC1(C(=O)O)CCC1 CS-B0092 [0,1,0,1,0,0|1,0,0]=3 115 B8R1.78 O=C(O)C1(Br)CCC1 CS-0040826 [0,1,0,1,0,0|2,0,0]=4 116 B8R1.39 COC(=O)C1(N)CC1 CS-W008219 [0,1,0,1,0,0|1,0,0]=3