0 B5R0.1 CC(C)=CCO M19629 [1,0,0,0,0,0|1,0,1]=3 1 B5R0.1 CCCC(=O)O M19749 [1,0,0,0,0,0|1,0,1]=3 2 B5R0.1 CCCC(=O)[O-] M12232 [1,0,0,0,0,0|1,0,1]=3 3 B5R0.1 CCOC(N)=O M14805 [1,0,0,0,0,0|2,0,0]=3 4 B5R0.1 CCSC(=N)N M27627 [1,0,0,0,0,0|3,0,0]=4 5 B5R0.1 CNCC(=O)O M17800 [1,0,0,0,0,0|2,0,1]=4 6 B5R0.1 CONC(C)=S M11551 [1,0,0,0,0,0|2,1,0]=4 7 B5R0.1 C\C=C\C(=O)O M19987 [1,0,0,0,0,0|1,0,1]=3 8 B5R0.1 NCCC(=O)O M10320 [1,0,0,0,0,0|2,0,1]=4 9 B5R0.3 CCC(C)C=O M19674 [1,0,0,0,0,0|0,0,1]=2 10 B5R0.3 O=CC(O)CO M19681 [1,0,0,0,0,0|2,0,1]=4 11 B7R0.5 CCCC(C)C(=O)O M20371 [0,1,0,0,0,0|0,0,2]=3 12 B7R0.5 CCCC(N)C(=O)O M26165 [0,1,0,0,0,0|1,0,2]=4 13 B7R0.5 CCC[C@H](N)C(=O)O M19655 [0,1,0,0,0,0|1,0,2]=4 14 B7R0.5 CCOC(=O)C(C)=O M21386 [0,1,0,0,0,0|2,0,0]=3 15 B7R0.5 CC\C=C(/C)C(=O)O M21395 [0,1,0,0,0,0|0,0,0]=1 16 B7R1.1 O=Cc1ccco1 M20306 [0,0,0,1,0,0|1,0,2]=4 17 B7R1.2 Cc1ccn(C)n1 M28333 [0,0,0,1,0,0|3,0,0]=4 18 B7R1.4 C=C1CCOC1=O M20080 [0,0,0,1,0,0|1,0,2]=4 19 B7R1.4 CC1OCCC1=O M21390 [0,0,0,1,0,0|1,0,1]=3 20 B7R1.4 CN1CCCC1=O M28477 [0,0,0,1,0,0|1,0,1]=3 21 B4R0.1 C=CC(=O)O M19691 [2,0,0,0,0,0|1,0,1]=4 22 B4R0.1 C=CC(N)=O M20290 [2,0,0,0,0,0|1,0,1]=4 23 B4R0.1 CC(=O)NO M14966 [2,0,0,0,0,0|2,0,0]=4 24 B4R0.1 CCC(=O)O M19664 [2,0,0,0,0,0|1,0,0]=3 25 B4R0.1 COC(N)=O M15223 [2,0,0,0,0,0|2,0,0]=4 26 B4R0.1 NC(=O)CI M23607 [2,0,0,0,0,0|2,0,0]=4 27 B4R0.1 NCC(=O)O M18816 [2,0,0,0,0,0|2,0,0]=4 28 B4R0.1 NCC(=O)[O-] M18043 [2,0,0,0,0,0|2,0,0]=4 29 B4R0.1 NCC(=O)[O-] M18204 [2,0,0,0,0,0|2,0,0]=4 30 B4R0.1 NCC(N)=O M12544 [2,0,0,0,0,0|2,0,0]=4 31 B4R0.1 O=C(O)CO M20606 [2,0,0,0,0,0|2,0,0]=4 32 B4R0.1 O=C([O-])CO M16838 [2,0,0,0,0,0|2,0,0]=4 33 B4R0.1 O=C([O-])CS M22100 [2,0,0,0,0,0|2,0,0]=4 34 B4R0.1 O=CC(=O)O M19632 [2,0,0,0,0,0|2,0,0]=4 35 B4R0.2 C=CCSC M28472 [2,0,0,0,0,0|1,0,1]=4 36 B4R0.2 CCNCC M24671 [2,0,0,0,0,0|1,0,1]=4 37 B6R0.2 CC(=O)CC(C)C M20232 [1,1,0,0,0,0|0,0,1]=3 38 B6R0.2 CC(C)=CC(=O)O M19993 [1,1,0,0,0,0|1,0,1]=4 39 B6R0.2 CC(C)CC(=O)O M20269 [1,1,0,0,0,0|1,0,1]=4 40 B6R0.2 CC(C)CC(N)=O M14938 [1,1,0,0,0,0|1,0,1]=4 41 B6R0.2 CC(N)CC(=O)O M24529 [1,1,0,0,0,0|1,0,1]=4 42 B6R0.2 CC(O)CC(=O)O M19752 [1,1,0,0,0,0|1,0,1]=4 43 B6R0.2 C[C@@H](O)CC(=O)O M20064 [1,1,0,0,0,0|1,0,1]=4 44 B6R0.2 C[C@H](O)CC(=O)O M26587 [1,1,0,0,0,0|1,0,1]=4 45 B6R0.3 CC(=O)\C(C)=N\O M15109 [1,1,0,0,0,0|2,0,0]=4 46 B6R0.3 CCC(=O)C(=O)O M19854 [1,1,0,0,0,0|1,0,0]=3 47 B6R0.3 CCC(O)C(=O)[O-] M19761 [1,1,0,0,0,0|1,0,1]=4 48 B6R0.3 CC[C@@H](N)C(=O)O M27073 [1,1,0,0,0,0|1,0,1]=4 49 B6R0.3 CC[C@H](N)C(=O)O M20001 [1,1,0,0,0,0|1,0,1]=4 50 B6R0.3 C\C=C(/C)C(=O)O M20293 [1,1,0,0,0,0|1,0,1]=4 51 B6R0.3 C\C=C(\C)C(=O)O M18821 [1,1,0,0,0,0|1,0,1]=4 52 B6R0.3 O=C(O)C(=O)CBr M20515 [1,1,0,0,0,0|2,0,0]=4 53 B6R0.4 CCCCC(=O)O M19748 [1,1,0,0,0,0|1,0,1]=4 54 B6R0.4 CCCCC(C)=O M20883 [1,1,0,0,0,0|0,0,1]=3 55 B6R0.4 CCOCC(=O)O M28131 [1,1,0,0,0,0|1,0,1]=4 56 B6R0.4 CSCCC(=O)O M20021 [1,1,0,0,0,0|1,0,1]=4 57 B6R0.4 NCCCC(=O)O M15043 [1,1,0,0,0,0|1,0,1]=4 58 B6R0.6 CCC\C=C\C=O M21392 [1,1,0,0,0,0|0,0,0]=2 59 B6R0.6 CC\C=C/CCO M27539 [1,1,0,0,0,0|0,0,2]=4 60 B6R0.9 CCN(CC)N=O M28040 [1,1,0,0,0,0|2,0,0]=4 61 B8R0.2 CCC(C)C(=O)C(=O)O M21412 [0,2,0,0,0,0|1,0,1]=4 62 B8R0.5 CCOC(=O)CC(=O)O M19544 [0,2,0,0,0,0|2,0,0]=4 63 B8R0.5 CCOC(=O)CC(=O)[O-] M27553 [0,2,0,0,0,0|2,0,0]=4 64 B8R0.23 CC(C)CC(=O)C(=O)O M19851 [0,2,0,0,0,0|1,0,1]=4 65 B8R0.23 C\C(=C/C(=O)O)C(=O)O M22873 [0,2,0,0,0,0|1,0,1]=4 66 B8R0.23 C\C(=C\C(=O)O)C(=O)O M18656 [0,2,0,0,0,0|1,0,1]=4 67 B8R0.8 CCCCC(C)C(=O)O M21371 [0,2,0,0,0,0|0,0,2]=4 68 B8R0.8 CSCCC(=O)C(=O)[O-] M28000 [0,2,0,0,0,0|1,0,1]=4 69 B6R1.2 CC1=CNN=C1 M15874 [1,0,0,1,0,0|2,0,0]=4 70 B6R1.2 CC1=NCCN1 M27364 [1,0,0,1,0,0|2,0,0]=4 71 B6R1.2 N=C1CCCS1 M27200 [1,0,0,1,0,0|2,0,0]=4 72 B6R1.2 O=C1CCCC1 M19695 [1,0,0,1,0,0|0,0,1]=3 73 B6R1.2 O=C1CCCN1 M20031 [1,0,0,1,0,0|1,0,0]=3 74 B6R1.2 O=C1CCSC1 M28139 [1,0,0,1,0,0|1,0,1]=4 75 B6R1.2 O=C1NCCN1 M10780 [1,0,0,1,0,0|2,0,0]=4 76 B8R1.1 CC1=CC=C(C=O)O1 M18910 [0,1,0,1,0,0|1,0,1]=4 77 B8R1.4 O=C1CCNC(=O)N1 M19694 [0,1,0,1,0,0|2,0,0]=4 78 B8R1.18 CC1=CC(=O)C(C)O1 M27545 [0,1,0,1,0,0|1,0,0]=3 79 B8R1.3 Cc1cnc(C)cn1 M19557 [0,1,0,1,0,0|1,0,1]=4 80 B8R1.5 CC1CCCCC1=O M28092 [0,1,0,1,0,0|0,0,2]=4 81 B8R1.50 CC1=C(O)C(=O)CO1 M29509 [0,1,0,1,0,0|2,0,0]=4 82 B8R1.7 O=C(O)C1CCCN1 M18044 [0,1,0,1,0,0|1,0,1]=4 83 B8R1.7 O=C(O)[C@H]1CCCN1 M20032 [0,1,0,1,0,0|1,0,1]=4 84 B8R1.11 C=CN1CCCC1=O M24928 [0,1,0,1,0,0|2,0,0]=4