0 B7R0.2 COC(=O)CC(=O)O CS-W007829 [0,0,0,0,0,0|2,0,1]=3 1 B7R0.2 COC(=O)CC(=O)[O-] CS-M3561 [0,0,0,0,0,0|2,0,2]=4 2 B7R0.2 NC[C@@H](O)CC(=O)O CS-W023137 [0,0,0,0,0,0|2,0,0]=2 3 B7R0.2 [C@H](O)(CN)CC(=O)O CS-W005749 [0,0,0,0,0,0|2,0,0]=2 4 B6R0.1 CCCC(Cl)CC CS-0102884 [1,0,0,0,0,0|2,0,1]=4 5 B6R0.1 OCCC(O)CO CS-0008443 [1,0,0,0,0,0|2,0,1]=4 6 B6R0.2 CC(=O)NC(C)C CS-M3536 [1,0,0,0,0,0|2,0,0]=3 7 B6R0.2 CC(O)CC(=O)[O-] CS-W011168 [1,0,0,0,0,0|1,0,1]=3 8 B6R0.2 CN(C)CC(N)=S CS-W021439 [1,0,0,0,0,0|2,1,0]=4 9 B6R0.2 C[C@H](O)C[C@H](C)O CS-0085738 [1,0,0,0,0,0|2,0,1]=4 10 B6R0.2 [C@H](C)(O)CC(=O)[O-] CS-W016567 [1,0,0,0,0,0|1,0,1]=3 11 B6R0.4 C#CCCC(=O)O CS-W008784 [1,0,0,0,0,0|0,0,2]=3 12 B6R0.4 C=CCCC(=O)O CS-W009138 [1,0,0,0,0,0|0,0,2]=3 13 B6R0.4 CC(=O)NCCN CS-W013694 [1,0,0,0,0,0|3,0,0]=4 14 B6R0.4 CC(=O)NCCO CS-W013689 [1,0,0,0,0,0|3,0,0]=4 15 B6R0.4 CCOCC(=O)O CS-0071579 [1,0,0,0,0,0|1,0,0]=2 16 B6R0.4 N#CCCC(=O)O CS-W018565 [1,0,0,0,0,0|1,0,1]=3 17 B6R0.4 O=C(O)CCCBr CS-W016047 [1,0,0,0,0,0|1,0,0]=2 18 B8R0.2 [C@@H](N)(C(=O)O)[C@@H](C)OC CS-W008464 [0,1,0,0,0,0|1,0,0]=2 19 B8R0.5 CCC\C(C)=C\C(=O)O CS-0072967 [0,1,0,0,0,0|0,0,2]=3 20 B8R0.16 COC(CC(C)=O)OC CS-0008327 [0,1,0,0,0,0|2,0,0]=3 21 B8R0.19 CCC(=O)CC(=O)CC CS-W013466 [0,1,0,0,0,0|2,0,1]=4 22 B8R0.19 CN\C(C)=C\C(=O)OC CS-M1728 [0,1,0,0,0,0|1,0,2]=4 23 B8R0.34 CC(C)(CN)CC(=O)O CS-0016326 [0,1,0,0,0,0|1,0,0]=2 24 B8R1.1 C=CC1COC(=O)C1 CS-B0698 [0,0,0,1,0,0|0,0,2]=3 25 B8R1.1 NC[C@H]1CCC(=O)N1 CS-0105178 [0,0,0,1,0,0|3,0,0]=4 26 B8R1.1 O=C1CCC(CBr)O1 CS-M2142 [0,0,0,1,0,0|3,0,0]=4 27 B8R1.1 O=C1CC[C@@H](CO)N1 CS-B0366 [0,0,0,1,0,0|3,0,0]=4 28 B8R1.1 O=C1N[C@@H](CO)CO1 CS-0067476 [0,0,0,1,0,0|2,0,0]=3 29 B8R1.34 O=C(O)CC1CCC1 CS-D0460 [0,0,0,1,0,0|0,0,0]=1 30 B8R1.51 N[C@@H]1CCS(=O)(=O)C1 CS-B0948 [0,0,0,1,0,0|2,0,1]=4 31 B6R0.3 C=CC(C)C(=O)O CS-0006592 [0,0,0,0,1,0|0,0,2]=3 32 B6R0.3 CCC(N)C(=O)O CS-W011306 [0,0,0,0,1,0|1,0,0]=2 33 B6R0.3 CC[C@H](N)C(=O)O CS-0044026 [0,0,0,0,1,0|1,0,0]=2 34 B6R0.3 CC[C@H](N)C(N)=O CS-B0864 [0,0,0,0,1,0|2,0,0]=3 35 B6R0.3 CN[C@H](C)C(=O)O CS-0094542 [0,0,0,0,1,0|1,0,0]=2 36 B6R0.3 N[C@H](CCl)C(=O)O CS-0100201 [0,0,0,0,1,0|2,0,0]=3 37 B6R0.3 N[C@H](CS)C(=O)O CS-0046802 [0,0,0,0,1,0|2,0,0]=3 38 B6R0.3 N[C@H](CS)C(=O)O CS-W002074 [0,0,0,0,1,0|2,0,0]=3 39 B6R0.3 N[C@H](CS)C(=O)O CS-W019341 [0,0,0,0,1,0|2,0,0]=3 40 B6R0.3 [C@@H](C)(NC)C(=O)O CS-W016642 [0,0,0,0,1,0|1,0,0]=2 41 B6R0.3 [C@H](N)(CO)C(=N)O CS-W008254 [0,0,0,0,1,0|3,0,0]=4 42 B5R0.1 CC#CC(=O)O CS-W007936 [2,0,0,0,0,0|0,0,2]=4 43 B5R0.1 CC(=O)CCCl CS-W022162 [2,0,0,0,0,0|2,0,0]=4 44 B5R0.1 CCCB(O)O CS-W007470 [2,0,0,0,0,0|1,0,1]=4 45 B5R0.1 CN(C)NC=O CS-M2144 [2,0,0,0,0,0|2,0,0]=4 46 B5R0.1 CNCC(=O)O CS-W013507 [2,0,0,0,0,0|1,0,0]=3 47 B5R0.1 COCC(=O)O CS-W020123 [2,0,0,0,0,0|1,0,0]=3 48 B5R0.1 C[C@@H](N)CCO CS-W013746 [2,0,0,0,0,0|1,0,1]=4 49 B5R0.1 N=C(O)CCN CS-W007497 [2,0,0,0,0,0|2,0,0]=4 50 B5R0.2 C=CCCCBr CS-W018483 [2,0,0,0,0,0|2,0,0]=4 51 B5R0.2 COCCCO CS-W020636 [2,0,0,0,0,0|1,0,1]=4 52 B5R0.3 CC(CO)CO CS-0021060 [2,0,0,0,0,0|1,0,0]=3 53 B5R0.3 CCC(Br)CC CS-0015742 [2,0,0,0,0,0|1,0,1]=4 54 B5R0.3 CC[C@H](O)CO CS-0031373 [2,0,0,0,0,0|1,0,0]=3 55 B5R0.3 COC(C)CO CS-W011348 [2,0,0,0,0,0|1,0,0]=3 56 B5R0.3 OC[C@@H](O)CCl CS-W018500 [2,0,0,0,0,0|2,0,0]=4 57 B5R0.3 [C@H](O)(CN)CO CS-W017771 [2,0,0,0,0,0|2,0,0]=4 58 B5R0.3 [C@H](O)(CO)CCl CS-W011275 [2,0,0,0,0,0|2,0,0]=4 59 B7R0.10 [C@H](C)(CC)[C@H](N)CO CS-W016591 [1,1,0,0,0,0|0,0,1]=3 60 B7R0.9 CS(=O)(=O)CC(=O)O CS-W004723 [1,1,0,0,0,0|2,0,0]=4 61 B7R0.16 CC(C)[C@H](O)C(=O)O CS-0000171 [1,1,0,0,0,0|0,0,0]=2 62 B7R0.16 C[C@@H](O)[C@H](N)C(N)=O CS-W021072 [1,1,0,0,0,0|2,0,0]=4 63 B7R0.4 C#CCCCC(=O)O CS-W009272 [1,1,0,0,0,0|0,0,1]=3 64 B7R0.4 C#CCOCC(=O)O CS-0070099 [1,1,0,0,0,0|0,0,2]=4 65 B7R0.4 CC(=O)OCCCCl CS-W017752 [1,1,0,0,0,0|2,0,0]=4 66 B7R0.4 CCO\C=C\C(=O)O CS-W019195 [1,1,0,0,0,0|0,0,2]=4 67 B7R0.4 COC\C=C\C(=O)O CS-0100437 [1,1,0,0,0,0|0,0,2]=4 68 B7R0.4 O=C(O)CCCCBr CS-W017172 [1,1,0,0,0,0|0,0,0]=2 69 B7R0.4 O=C(O)CCCCCl CS-W022362 [1,1,0,0,0,0|0,0,0]=2 70 B7R0.4 O=C([O-])CCCCO CS-0047732 [1,1,0,0,0,0|0,0,1]=3 71 B7R0.13 CC(C)(CF)C(=O)O CS-W005928 [0,1,0,0,1,0|1,0,0]=3 72 B7R0.13 CCC(C)(C)C(=O)O CS-W016597 [0,1,0,0,1,0|0,0,0]=2 73 B7R0.13 CC[C@@](C)(N)C(=O)O CS-W020180 [0,1,0,0,1,0|0,0,0]=2 74 B7R0.13 CC[C@](C)(N)C(=O)O CS-W008544 [0,1,0,0,1,0|0,0,0]=2 75 B7R0.15 O=C(O)C(CBr)CBr CS-0003905 [0,1,0,0,1,0|1,0,0]=3 76 B7R0.15 O=C(O)C(CS)CS CS-M3522 [0,1,0,0,1,0|1,0,0]=3 77 B9R0.7 C[C@H](CCC(=O)O)C(=O)O CS-0063209 [0,1,0,0,0,1|1,0,1]=4 78 B9R0.48 CCOC(=O)NCC(=O)O CS-0106586 [0,1,0,0,0,1|1,0,1]=4 79 B9R0.6 CCC[C@@H](N)C(O)C(N)=O CS-M1863 [0,2,0,0,0,0|2,0,0]=4 80 B9R0.34 CCCC(=O)CC(=O)OC CS-W005176 [0,2,0,0,0,0|1,0,1]=4 81 B9R0.34 CCOC(=O)CC(=O)CC CS-W019881 [0,2,0,0,0,0|1,0,1]=4 82 B9R0.34 COCC(=O)CC(=O)OC CS-W007767 [0,2,0,0,0,0|1,0,1]=4 83 B9R0.53 CC(C)CC(N)CC(=O)O CS-W021839 [0,2,0,0,0,0|1,0,0]=3 84 B9R0.58 CCCC(C)(O)CC(=O)O CS-W021935 [0,2,0,0,0,0|0,0,0]=2 85 B7R1.2 CN1CCC(O)C1 CS-M2838 [1,0,0,1,0,0|1,0,1]=4 86 B7R1.2 C[C@H]1COC(=O)O1 CS-W011314 [1,0,0,1,0,0|2,0,0]=4 87 B7R1.2 N[C@@H]1COC(=O)C1 CS-W009169 [1,0,0,1,0,0|2,0,0]=4 88 B7R1.2 O=C1CC(O)CN1 CS-W018808 [1,0,0,1,0,0|2,0,0]=4 89 B7R1.2 O=C1CCC(=O)C1 CS-D0815 [1,0,0,1,0,0|1,0,1]=4 90 B7R1.2 O=C1C[C@@H](O)CN1 CS-W013709 [1,0,0,1,0,0|2,0,0]=4 91 B7R1.3 ClC1CCOCC1 CS-W016579 [1,0,0,1,0,0|1,0,1]=4 92 B7R1.3 NC1CCOCC1 CS-B0654 [1,0,0,1,0,0|1,0,1]=4 93 B7R1.3 NC1CCOCC1 CS-W002372 [1,0,0,1,0,0|1,0,1]=4 94 B7R1.3 [C@H]1(C)CCCNC1 CS-W006435 [1,0,0,1,0,0|2,0,0]=4 95 B7R1.12 O=C(O)[C@@H]1C[C@@H]1I CS-M3337 [1,0,0,1,0,0|1,0,0]=3 96 B7R1.12 O=C(O)[C@@H]1C[C@H]1F CS-W000621 [1,0,0,1,0,0|1,0,0]=3 97 B7R1.18 NC(=O)C1CCC1 CS-D0904 [1,0,0,1,0,0|1,0,0]=3 98 B7R1.18 O=C(O)C1CCC1 CS-W011325 [1,0,0,1,0,0|0,0,0]=2 99 B7R1.19 O=C(O)C1(Br)CC1 CS-0043838 [0,0,0,1,1,0|1,0,0]=3 100 B9R1.1 CCC1CCC(=O)CC1 CS-W011153 [0,0,0,1,0,1|1,0,0]=3 101 B9R1.35 O=C(O)[C@@H]1C[C@@H](O)CN1 CS-0101213 [0,0,0,1,0,1|2,0,0]=4 102 B9R1.35 O=C(O)[C@H]1C[C@@H](O)CN1 CS-M0679 [0,0,0,1,0,1|2,0,0]=4 103 B9R1.35 O=C(O)[C@H]1C[C@H](O)CN1 CS-0020162 [0,0,0,1,0,1|2,0,0]=4 104 B9R1.35 O=C(O)[C@H]1C[C@H](O)CN1 CS-W003511 [0,0,0,1,0,1|2,0,0]=4 105 B9R1.35 O=C1CC[C@@H](C(=O)O)O1 CS-D0218 [0,0,0,1,0,1|1,0,1]=4 106 B9R1.41 CN1CCC[C@@H]1C(=O)O CS-W001913 [0,1,0,1,0,0|1,0,0]=3 107 B9R1.41 CN1CCC[C@H]1C(=O)O CS-B1517 [0,1,0,1,0,0|1,0,0]=3 108 B9R1.110 NC(C(=O)O)C1CCC1 CS-D0010 [0,1,0,1,0,0|0,0,0]=2 109 B9R1.7 O=S1OCC(CCCl)O1 CS-M1076 [0,1,0,1,0,0|2,0,0]=4 110 B9R1.13 O=C(O)C[C@H]1CCCN1 CS-0031343 [0,1,0,1,0,0|0,0,0]=2 111 B9R1.38 CC1(C)CC(=O)OC1=O CS-W007998 [0,1,0,1,0,0|1,0,1]=4 112 B5R0.5 C[C@@H](Cl)C(=O)O CS-0022394 [1,0,0,0,1,0|1,0,0]=3 113 B5R0.5 C[C@@H](N)C(N)=O CS-W022738 [1,0,0,0,1,0|2,0,0]=4