0 B6R0.4 CC(=O)CCCCl CS-W013569 [0,0,0,0,0,0|2,0,0]=2 1 B6R0.4 CC(=O)OCCBr CS-W007598 [0,0,0,0,0,0|1,0,0]=1 2 B6R0.4 CC(C)OCCBr CS-W018660 [0,0,0,0,0,0|2,0,1]=3 3 B6R0.4 CCCOC(N)=O CS-W019060 [0,0,0,0,0,0|1,0,0]=1 4 B6R0.4 CN(C)CCCCl CS-W019575 [0,0,0,0,0,0|4,0,0]=4 5 B6R0.4 CNCCC(C)C CS-0039334 [0,0,0,0,0,0|3,0,1]=4 6 B6R0.4 COCCC(=O)O CS-W009112 [0,0,0,0,0,0|3,0,0]=3 7 B6R0.4 N=C(O)NCCO CS-W011301 [0,0,0,0,0,0|3,0,1]=4 8 B5R0.1 CC(=O)CCO CS-0044370 [1,0,0,0,0,0|1,0,0]=2 9 B5R0.1 CC(=O)\C=N\O CS-0047592 [1,0,0,0,0,0|2,0,1]=4 10 B5R0.1 CC(N)CCO CS-W004841 [1,0,0,0,0,0|2,0,1]=4 11 B5R0.1 CCOC(C)=N CS-W008601 [1,0,0,0,0,0|1,0,0]=2 12 B5R0.1 CNCC(=N)O CS-W011178 [1,0,0,0,0,0|2,0,1]=4 13 B5R0.1 COC[C@@H](C)O CS-0019059 [1,0,0,0,0,0|1,0,2]=4 14 B5R0.1 N#CCC(N)=O CS-0006665 [1,0,0,0,0,0|2,0,1]=4 15 B5R0.2 C=CCCCO CS-W011355 [1,0,0,0,0,0|2,0,1]=4 16 B7R0.2 CCC(=O)CC(C)=O CS-W023089 [0,1,0,0,0,0|1,0,1]=3 17 B7R0.3 COC(=O)\C=C\CBr CS-W008761 [0,1,0,0,0,0|2,0,1]=4 18 B7R0.3 CO\C=C\C(=O)OC CS-0076974 [0,1,0,0,0,0|2,0,1]=4 19 B7R0.4 C(CCC)=CC(=O)O CS-W011247 [0,1,0,0,0,0|2,0,0]=3 20 B7R0.5 CCOC(=O)C(N)=O CS-0008213 [0,1,0,0,0,0|3,0,0]=4 21 B7R0.5 NC(CCO)C(=O)O CS-W013586 [0,1,0,0,0,0|3,0,0]=4 22 B7R0.6 CC(=O)CCC(C)=O CS-D1203 [0,1,0,0,0,0|1,0,1]=3 23 B7R0.6 CN(C)CCC(=O)O CS-W007826 [0,1,0,0,0,0|3,0,0]=4 24 B7R1.2 N[C@H]1COC(=O)C1 CS-B1346 [0,0,0,1,0,0|1,0,0]=2 25 B7R1.3 BrC1CCCCC1 CS-W017925 [0,0,0,1,0,0|2,0,1]=4 26 B7R1.3 C=C1CCNCC1 CS-D0508 [0,0,0,1,0,0|3,0,0]=4 27 B7R1.3 C[C@H]1CNCCO1 CS-W020614 [0,0,0,1,0,0|2,0,1]=4 28 B7R1.3 O=C1CCCCN1 CS-W022933 [0,0,0,1,0,0|1,0,0]=2 29 B7R1.3 O=C1CCCOC1 CS-D1576 [0,0,0,1,0,0|2,0,0]=3 30 B7R1.12 O=C(O)C1CC1F CS-W006378 [0,0,0,1,0,0|3,0,0]=4 31 B7R1.12 O=C(O)[C@@H]1C[C@@H]1F CS-0029963 [0,0,0,1,0,0|3,0,0]=4 32 B7R1.12 O=C(O)[C@H]1C[C@H]1F CS-0031485 [0,0,0,1,0,0|3,0,0]=4 33 B7R1.14 CC1(C)CCCN1 CS-W021476 [0,0,0,1,0,0|2,0,1]=4 34 B7R1.18 O=C(O)C1CNC1 CS-W019846 [0,0,0,1,0,0|3,0,0]=4 35 B7R1.18 O=C(O)C1COC1 CS-B1344 [0,0,0,1,0,0|3,0,0]=4 36 B4R0.1 CC(=O)NN CS-D1403 [2,0,0,0,0,0|2,0,0]=4 37 B4R0.1 CCC(=N)O CS-W016688 [2,0,0,0,0,0|1,0,1]=4 38 B4R0.1 CC[C@H](C)N CS-0084847 [2,0,0,0,0,0|1,0,1]=4 39 B4R0.1 COC(=N)N CS-W019574 [2,0,0,0,0,0|2,0,0]=4 40 B4R0.1 NCC(N)=O CS-W019695 [2,0,0,0,0,0|2,0,0]=4 41 B6R0.1 CCC[C@H](N)CO CS-M2256 [1,1,0,0,0,0|1,0,1]=4 42 B6R0.1 CCOC(=O)CN CS-W020007 [1,1,0,0,0,0|0,0,0]=2 43 B6R0.1 CCO\C(C)=N\O CS-W013688 [1,1,0,0,0,0|0,0,1]=3 44 B6R0.1 COC(=O)CC#N CS-W016657 [1,1,0,0,0,0|1,0,1]=4 45 B6R0.1 COC(=O)CCS CS-0000049 [1,1,0,0,0,0|1,0,0]=3 46 B6R0.1 COC(=O)OCCl CS-0067504 [1,1,0,0,0,0|1,0,0]=3 47 B6R0.1 COCC(=O)NN CS-W005634 [1,1,0,0,0,0|2,0,0]=4 48 B6R0.2 CC(=O)\C=C(\C)[O-] CS-0035190 [1,1,0,0,0,0|0,0,2]=4 49 B6R0.2 CC(=O)\C=C(\C)[O-] CS-W020773 [1,1,0,0,0,0|0,0,2]=4 50 B6R0.2 [C@H](C)(N)CC(=O)O CS-0044025 [1,1,0,0,0,0|1,0,0]=3 51 B6R0.2 [C@H](C)(N)CC(=O)O CS-W005235 [1,1,0,0,0,0|1,0,0]=3 52 B6R0.3 COC(C)C(=O)O CS-W004806 [1,1,0,0,0,0|2,0,0]=4 53 B6R0.3 NC(=O)C(Br)CBr CS-0013982 [1,1,0,0,0,0|2,0,0]=4 54 B6R0.6 C=CCCCCBr CS-W008939 [1,1,0,0,0,0|1,0,1]=4 55 B6R0.6 OCCOCCCl CS-0016058 [1,1,0,0,0,0|1,0,1]=4 56 B8R0.23 CC(C)CC(Br)C(=O)O CS-W021616 [0,2,0,0,0,0|2,0,0]=4 57 B8R0.23 CC(C)C[C@@H](O)C(=O)O CS-0000170 [0,2,0,0,0,0|2,0,0]=4 58 B8R0.1 CCOC(=O)CCCBr CS-W020133 [0,2,0,0,0,0|2,0,0]=4 59 B8R0.8 C=C(C)C(=O)OCCO CS-W013439 [0,2,0,0,0,0|1,0,0]=3 60 B8R0.8 CCCCC(N)C(=O)O CS-W013425 [0,2,0,0,0,0|2,0,0]=4 61 B8R0.7 C#CCCCCC(=O)O CS-0020150 [0,2,0,0,0,0|2,0,0]=4 62 B8R0.7 O=C(O)CCCCCBr CS-W007559 [0,2,0,0,0,0|2,0,0]=4 63 B8R0.28 CC(=O)CCC=C(C)C CS-W011151 [0,2,0,0,0,0|1,0,1]=4 64 B8R0.28 CN(C)CCCC(=O)O CS-W007989 [0,2,0,0,0,0|2,0,0]=4 65 B6R1.2 NC1=NCCC1 CS-B0123 [1,0,0,1,0,0|2,0,0]=4 66 B6R1.2 O=C1CCSC1 CS-W011310 [1,0,0,1,0,0|1,0,0]=3 67 B6R1.2 O=C1NCCN1 CS-0075560 [1,0,0,1,0,0|2,0,0]=4 68 B6R1.2 O=C1OCCO1 CS-0017611 [1,0,0,1,0,0|1,0,0]=3 69 B6R1.11 O=C(O)C1CC1 CS-W018339 [1,0,0,1,0,0|1,0,0]=3 70 B6R1.1 C1CCNNC1 CS-0038680 [1,0,0,1,0,0|2,0,0]=4 71 B8R1.1 O=C1CC[C@H](CBr)N1 CS-W020693 [0,1,0,1,0,0|2,0,0]=4 72 B8R1.4 O=C1CCCC(=O)C1 CS-W007466 [0,1,0,1,0,0|1,0,1]=4 73 B8R1.4 O=C1CCCC(=O)N1 CS-W023103 [0,1,0,1,0,0|1,0,1]=4 74 B8R1.18 CC1CC(=O)OC1=O CS-Z0015 [0,1,0,1,0,0|0,0,1]=3 75 B8R1.2 NOC1CCCCO1 CS-W007325 [0,1,0,1,0,0|0,0,2]=4 76 B8R1.3 NC1CCC(=O)CC1 CS-W005034 [0,1,0,1,0,0|1,0,0]=3 77 B8R1.3 O=C1CCC(O)CN1 CS-D0057 [0,1,0,1,0,0|1,0,0]=3 78 B8R1.5 CC1CCCCC1=O CS-W011265 [0,1,0,1,0,0|1,0,0]=3 79 B8R1.5 NC1CCCNC1=O CS-D0182 [0,1,0,1,0,0|1,0,0]=3 80 B8R1.5 O=C1CCNCC1F CS-0044438 [0,1,0,1,0,0|2,0,0]=4 81 B8R1.22 O=C1C=CCCCC1 CS-W007594 [0,1,0,1,0,0|1,0,0]=3 82 B8R1.38 COC(=O)C1CNC1 CS-D1541 [0,1,0,1,0,0|2,0,0]=4 83 B8R1.38 COC(=O)C1COC1 CS-0045513 [0,1,0,1,0,0|2,0,0]=4 84 B8R1.7 CC(=O)C1CCCC1 CS-W020214 [0,1,0,1,0,0|1,0,0]=3 85 B8R1.7 NC(=O)C1CCCN1 CS-W005850 [0,1,0,1,0,0|2,0,0]=4 86 B8R1.7 NC(=O)[C@@H]1CCCN1 CS-W018129 [0,1,0,1,0,0|2,0,0]=4 87 B8R1.7 O=C(O)C1CCCC1 CS-W007448 [0,1,0,1,0,0|2,0,0]=4