0 B7R0.16 CC(C)[C@H](O)C(=O)O CS-0000171 [0,0,0,0,0,0|1,0,0]=1 1 B7R0.16 C[C@@H](O)[C@H](N)C(N)=O CS-W021072 [0,0,0,0,0,0|2,0,0]=2 2 B6R0.2 CC(=O)NC(C)C CS-M3536 [1,0,0,0,0,0|2,0,0]=3 3 B6R0.2 CC(O)CC(=O)[O-] CS-W011168 [1,0,0,0,0,0|1,0,1]=3 4 B6R0.2 CN(C)CC(N)=S CS-W021439 [1,0,0,0,0,0|2,1,0]=4 5 B6R0.2 C[C@H](O)C[C@H](C)O CS-0085738 [1,0,0,0,0,0|2,0,1]=4 6 B6R0.2 [C@H](C)(O)CC(=O)[O-] CS-W016567 [1,0,0,0,0,0|1,0,1]=3 7 B6R0.3 C=CC(C)C(=O)O CS-0006592 [1,0,0,0,0,0|1,0,2]=4 8 B6R0.3 CC(C)C(=N)NO CS-W011311 [1,0,0,0,0,0|1,0,2]=4 9 B6R0.3 CC(C)[C@@H](N)CO CS-D0610 [1,0,0,0,0,0|0,0,1]=2 10 B6R0.3 CCC(N)C(=O)O CS-W011306 [1,0,0,0,0,0|0,0,0]=1 11 B6R0.3 CC[C@H](N)C(=O)O CS-0044026 [1,0,0,0,0,0|0,0,0]=1 12 B6R0.3 CC[C@H](N)C(N)=O CS-B0864 [1,0,0,0,0,0|1,0,0]=2 13 B6R0.3 CN[C@H](C)C(=O)O CS-0094542 [1,0,0,0,0,0|2,0,0]=3 14 B6R0.3 N[C@H](CCl)C(=O)O CS-0100201 [1,0,0,0,0,0|1,0,0]=2 15 B6R0.3 N[C@H](CS)C(=O)O CS-0046802 [1,0,0,0,0,0|1,0,0]=2 16 B6R0.3 N[C@H](CS)C(=O)O CS-W002074 [1,0,0,0,0,0|1,0,0]=2 17 B6R0.3 N[C@H](CS)C(=O)O CS-W019341 [1,0,0,0,0,0|1,0,0]=2 18 B6R0.3 [C@@H](C)(NC)C(=O)O CS-W016642 [1,0,0,0,0,0|2,0,0]=3 19 B6R0.3 [C@H](C)(O)[C@H](N)CO CS-W013681 [1,0,0,0,0,0|1,0,1]=3 20 B6R0.3 [C@H](N)(CO)C(=N)O CS-W008254 [1,0,0,0,0,0|2,0,0]=3 21 B8R0.2 [C@@H](N)(C(=O)O)[C@@H](C)OC CS-W008464 [0,1,0,0,0,0|0,0,0]=1 22 B8R0.18 CN[C@H](C(=O)O)C(C)C CS-0010219 [0,1,0,0,0,0|0,0,0]=1 23 B8R0.27 CC(C)(C)C(=O)C(=O)O CS-W005305 [0,1,0,0,0,0|1,0,1]=3 24 B8R1.77 CC1(C)C[C@@H]1C(N)=O CS-W013652 [0,0,0,1,0,0|2,0,0]=3 25 B8R0.23 CC(=O)C(=O)OC(C)C CS-M0668 [0,0,0,0,0,1|2,0,1]=4 26 B8R0.23 CC(=O)O[C@@H](C)C(=O)O CS-B0056 [0,0,0,0,0,1|2,0,1]=4 27 B8R0.23 CC(=O)O[C@H](C)C(=O)O CS-B0055 [0,0,0,0,0,1|2,0,1]=4 28 B8R0.23 N[C@@H](CS(=O)O)C(=O)O CS-W017946 [0,0,0,0,0,1|3,0,0]=4 29 B5R0.1 CC#CC(=O)O CS-W007936 [2,0,0,0,0,0|0,0,2]=4 30 B5R0.1 CC(=O)CCCl CS-W022162 [2,0,0,0,0,0|2,0,0]=4 31 B5R0.1 CCCB(O)O CS-W007470 [2,0,0,0,0,0|1,0,1]=4 32 B5R0.1 CN(C)NC=O CS-M2144 [2,0,0,0,0,0|2,0,0]=4 33 B5R0.1 CNCC(=O)O CS-W013507 [2,0,0,0,0,0|1,0,0]=3 34 B5R0.1 COCC(=O)O CS-W020123 [2,0,0,0,0,0|1,0,0]=3 35 B5R0.1 C[C@@H](N)CCO CS-W013746 [2,0,0,0,0,0|1,0,1]=4 36 B5R0.1 N=C(O)CCN CS-W007497 [2,0,0,0,0,0|2,0,0]=4 37 B5R0.3 CC[C@H](O)CO CS-0031373 [2,0,0,0,0,0|1,0,1]=4 38 B5R0.5 C[C@@H](Cl)C(=O)O CS-0022394 [2,0,0,0,0,0|1,0,0]=3 39 B5R0.5 C[C@@H](N)C(N)=O CS-W022738 [2,0,0,0,0,0|1,0,0]=3 40 B7R0.2 C=C\C(O)=N\C(C)C CS-W011259 [1,1,0,0,0,0|2,0,0]=4 41 B7R0.2 COC(=O)CC(=O)O CS-W007829 [1,1,0,0,0,0|1,0,1]=4 42 B7R0.2 NC[C@@H](O)CC(=O)O CS-W023137 [1,1,0,0,0,0|1,0,0]=3 43 B7R0.2 [C@@H](N)(CO)CC(C)C CS-W016592 [1,1,0,0,0,0|1,0,1]=4 44 B7R0.2 [C@H](C)(O)CC(=O)OC CS-W011223 [1,1,0,0,0,0|1,0,0]=3 45 B7R0.2 [C@H](O)(CN)CC(=O)O CS-W005749 [1,1,0,0,0,0|1,0,0]=3 46 B7R0.9 CS(=O)(=O)CC(=O)O CS-W004723 [1,1,0,0,0,0|2,0,0]=4 47 B7R0.5 COC[C@@H](N)C(=O)O CS-0031341 [1,1,0,0,0,0|0,0,0]=2 48 B7R0.5 NCCC(N)C(=O)O CS-W010735 [1,1,0,0,0,0|0,0,0]=2 49 B7R0.5 N[C@H](CCS)C(=O)O CS-M1780 [1,1,0,0,0,0|0,0,0]=2 50 B7R0.5 [C@H](N)(CCN)C(=O)O CS-W010734 [1,1,0,0,0,0|0,0,0]=2 51 B7R0.10 CC[C@@H](N)C(=O)OC CS-0059300 [1,1,0,0,0,0|0,0,0]=2 52 B7R0.10 COC(=O)C(Cl)CCl CS-W017982 [1,1,0,0,0,0|2,0,0]=4 53 B7R0.10 COC(=O)C(N)CO CS-W014338 [1,1,0,0,0,0|1,0,0]=3 54 B7R0.10 COC(=O)[C@@H](C)CO CS-W023098 [1,1,0,0,0,0|2,0,0]=4 55 B7R0.10 COC(=O)[C@H](N)CS CS-W020211 [1,1,0,0,0,0|1,0,0]=3 56 B7R0.10 [C@@H](N)(CO)C(=O)OC CS-W016249 [1,1,0,0,0,0|1,0,0]=3 57 B7R0.10 [C@H](C)(CC)[C@H](N)CO CS-W016591 [1,1,0,0,0,0|0,0,1]=3 58 B7R0.13 CC(C)(CF)C(=O)O CS-W005928 [1,1,0,0,0,0|2,0,0]=4 59 B7R0.13 CCC(C)(C)C(=O)O CS-W016597 [1,1,0,0,0,0|1,0,0]=3 60 B7R0.13 CC[C@@](C)(N)C(=O)O CS-W020180 [1,1,0,0,0,0|0,0,0]=2 61 B7R0.13 CC[C@](C)(N)C(=O)O CS-W008544 [1,1,0,0,0,0|0,0,0]=2 62 B7R0.15 O=C(O)C(CBr)CBr CS-0003905 [1,1,0,0,0,0|2,0,0]=4 63 B7R0.15 O=C(O)C(CS)CS CS-M3522 [1,1,0,0,0,0|2,0,0]=4 64 B9R0.23 [C@@H](N)(CC(C)C)C(=O)OC CS-W017141 [0,1,0,0,0,1|0,0,0]=2 65 B9R0.42 COC(=O)C[C@@H](N)C(=O)O CS-0059140 [0,1,0,0,0,1|1,0,1]=4 66 B9R0.6 CCOC(=O)[C@@H](N)[C@@H](C)O CS-W021073 [0,2,0,0,0,0|1,0,0]=3 67 B9R0.6 [C@@H](N)(C(=O)OCC)C(C)C CS-W008384 [0,2,0,0,0,0|0,0,0]=2 68 B9R0.25 COC(=O)[C@H](N)C(C)(C)C CS-M2606 [0,2,0,0,0,0|0,0,0]=2 69 B7R1.2 C[C@H]1COC(=O)O1 CS-W011314 [1,0,0,1,0,0|1,0,0]=3 70 B7R1.2 N[C@@H]1COC(=O)C1 CS-W009169 [1,0,0,1,0,0|1,0,0]=3 71 B7R1.2 O=C1CC(O)CN1 CS-W018808 [1,0,0,1,0,0|2,0,0]=4 72 B7R1.2 O=C1C[C@@H](O)CN1 CS-W013709 [1,0,0,1,0,0|2,0,0]=4 73 B7R1.12 O=C(O)[C@@H]1C[C@@H]1I CS-M3337 [1,0,0,1,0,0|1,0,0]=3 74 B7R1.12 O=C(O)[C@@H]1C[C@H]1F CS-W000621 [1,0,0,1,0,0|1,0,0]=3 75 B7R1.4 N[C@H]1CCC[C@H]1O CS-W003393 [1,0,0,1,0,0|1,0,1]=4 76 B7R1.4 N[C@H]1CCOC1=O CS-0022019 [1,0,0,1,0,0|0,0,0]=2 77 B7R1.4 O=C1NCCC1O CS-W005201 [1,0,0,1,0,0|2,0,0]=4 78 B7R1.4 O=C1OCCC1O CS-W013699 [1,0,0,1,0,0|1,0,0]=3 79 B7R1.18 NC(=O)C1CCC1 CS-D0904 [1,0,0,1,0,0|2,0,0]=4 80 B7R1.18 O=C(O)C1CCC1 CS-W011325 [1,0,0,1,0,0|1,0,0]=3 81 B7R1.19 O=C(O)C1(Br)CC1 CS-0043838 [1,0,0,1,0,0|1,0,0]=3 82 B9R1.35 O=C(O)[C@@H]1C[C@@H](O)CN1 CS-0101213 [0,0,0,1,0,1|1,0,0]=3 83 B9R1.35 O=C(O)[C@H]1C[C@@H](O)CN1 CS-M0679 [0,0,0,1,0,1|1,0,0]=3 84 B9R1.35 O=C(O)[C@H]1C[C@H](O)CN1 CS-0020162 [0,0,0,1,0,1|1,0,0]=3 85 B9R1.35 O=C(O)[C@H]1C[C@H](O)CN1 CS-W003511 [0,0,0,1,0,1|1,0,0]=3 86 B9R1.38 CC1(C)OC(=O)NC1=O CS-0013093 [0,0,0,1,0,1|1,0,1]=4 87 B9R1.41 CN1CCC[C@@H]1C(=O)O CS-W001913 [0,1,0,1,0,0|2,0,0]=4 88 B9R1.41 CN1CCC[C@H]1C(=O)O CS-B1517 [0,1,0,1,0,0|2,0,0]=4 89 B9R1.110 NC(C(=O)O)C1CCC1 CS-D0010 [0,1,0,1,0,0|0,0,0]=2 90 B7R0.6 CC(=O)NNC(C)C CS-M2559 [1,0,0,0,0,1|2,0,0]=4 91 B9R0.53 CC(C)CC(N)CC(=O)O CS-W021839 [0,0,0,0,0,2|0,0,0]=2