0 B6R1.2 CC1=NCCN1 M27364 [0,0,0,0,0,0|4,0,0]=4 1 B6R1.2 CN1CCCC1 M21557 [0,0,0,0,0,0|3,0,0]=3 2 B6R1.2 N=C1CCCS1 M27200 [0,0,0,0,0,0|3,0,0]=3 3 B6R1.2 O=C1CCCC1 M19695 [0,0,0,0,0,0|1,0,0]=1 4 B6R1.2 O=C1CCCN1 M20031 [0,0,0,0,0,0|2,0,0]=2 5 B6R1.2 O=C1CCSC1 M28139 [0,0,0,0,0,0|0,0,0]=0 6 B6R1.2 O=C1NCCN1 M10780 [0,0,0,0,0,0|3,0,0]=3 7 B6R1.2 S=C1NCCN1 M27229 [0,0,0,0,0,0|3,1,0]=4 8 B5R1.1 C1=COCC1 M10663 [1,0,0,0,0,0|0,1,1]=3 9 B5R1.1 C1CCNC1 M20242 [1,0,0,0,0,0|1,0,1]=3 10 B7R1.2 CC1=CCC(=O)O1 M21296 [0,1,0,0,0,0|2,0,1]=4 11 B7R1.2 O=C1CCC(=O)O1 M27015 [0,1,0,0,0,0|2,0,0]=3 12 B7R1.4 C=C1CCOC1=O M20080 [0,1,0,0,0,0|1,1,1]=4 13 B7R1.4 CC1OCCC1=O M21390 [0,1,0,0,0,0|0,1,0]=2 14 B7R1.4 CN1CCCC1=O M28477 [0,1,0,0,0,0|2,0,0]=3 15 B7R1.4 Cn1sccc1=O M27154 [0,1,0,0,0,0|1,0,2]=4 16 B7R1.4 NC1CCSC1=O M20597 [0,1,0,0,0,0|2,0,0]=3 17 B7R1.4 NC1CONC1=O M14151 [0,1,0,0,0,0|1,1,0]=3 18 B7R1.4 NN1CCOC1=O M28617 [0,1,0,0,0,0|3,0,0]=4 19 B7R1.4 N[C@@H]1CONC1=O M15615 [0,1,0,0,0,0|1,1,0]=3 20 B7R1.14 O=S1(=O)CCCN1 M22208 [0,1,0,0,0,0|3,0,0]=4 21 B5R0.1 CC(C)=CCO M19629 [0,0,1,0,0,0|1,1,1]=4 22 B5R0.1 CCCC(=O)O M19749 [0,0,1,0,0,0|2,0,0]=3 23 B5R0.1 CCCC(=O)[O-] M12232 [0,0,1,0,0,0|2,0,0]=3 24 B5R0.1 CCOC(N)=O M14805 [0,0,1,0,0,0|3,0,0]=4 25 B5R0.1 CNCC(=O)O M17800 [0,0,1,0,0,0|2,0,0]=3 26 B5R0.1 CONC(C)=S M11551 [0,0,1,0,0,0|1,2,0]=4 27 B5R0.1 C[C@H](O)CCO M23286 [0,0,1,0,0,0|0,1,2]=4 28 B5R0.1 C\C=C\C(=O)O M19987 [0,0,1,0,0,0|2,0,1]=4 29 B5R0.1 NCCC(=O)O M10320 [0,0,1,0,0,0|2,0,0]=3 30 B5R0.1 NCCS(=O)O M20061 [0,0,1,0,0,0|3,0,0]=4 31 B5R0.1 NOCC(=O)O M20571 [0,0,1,0,0,0|2,1,0]=4 32 B5R0.2 CCCSSC M28231 [0,0,1,0,0,0|2,0,1]=4 33 B5R0.3 OCC(S)CS M15209 [0,0,1,0,0,0|1,1,1]=4 34 B7R1.3 NN1CCCCC1 M15389 [0,0,0,0,0,1|3,0,0]=4 35 B7R1.3 O=C1CCCCO1 M19622 [0,0,0,0,0,1|1,0,0]=2 36 B4R0.1 CC(=O)NO M14966 [1,0,1,0,0,0|1,1,0]=4 37 B4R0.1 CCC(=O)O M19664 [1,0,1,0,0,0|0,1,0]=3 38 B4R0.1 COC(N)=O M15223 [1,0,1,0,0,0|1,1,0]=4 39 B4R0.1 NC(=O)CI M23607 [1,0,1,0,0,0|2,0,0]=4 40 B4R0.1 NCC(=O)O M18816 [1,0,1,0,0,0|1,1,0]=4 41 B4R0.1 NCC(=O)[O-] M18043 [1,0,1,0,0,0|1,1,0]=4 42 B4R0.1 NCC(=O)[O-] M18204 [1,0,1,0,0,0|1,1,0]=4 43 B4R0.1 NCC(N)=O M12544 [1,0,1,0,0,0|2,0,0]=4 44 B4R0.1 O=C(O)CO M20606 [1,0,1,0,0,0|1,1,0]=4 45 B4R0.1 O=C([O-])CO M16838 [1,0,1,0,0,0|1,1,0]=4 46 B4R0.1 O=C([O-])CS M22100 [1,0,1,0,0,0|1,0,0]=3 47 B4R0.2 C=CCSC M28472 [1,0,1,0,0,0|0,0,1]=3 48 B4R0.2 CCCCO M19029 [1,0,1,0,0,0|0,0,2]=4 49 B4R0.2 CCNCC M24671 [1,0,1,0,0,0|1,0,1]=4 50 B4R0.2 COCCO M19726 [1,0,1,0,0,0|0,1,1]=4 51 B4R0.2 CSSSC M21393 [1,0,1,0,0,0|2,0,0]=4 52 B6R0.1 COC(=O)CCN M21383 [0,1,1,0,0,0|1,0,0]=3 53 B6R0.2 CC(=O)CC(=O)[O-] M19764 [0,1,1,0,0,0|0,1,1]=4 54 B6R0.2 CC(=O)CC(=O)[O-] M24625 [0,1,1,0,0,0|0,1,1]=4 55 B6R0.2 CC(=O)CC(C)C M20232 [0,1,1,0,0,0|1,0,0]=3 56 B6R0.2 CC(C)CC(=O)O M20269 [0,1,1,0,0,0|2,0,0]=4 57 B6R0.2 CC(C)CC(N)=O M14938 [0,1,1,0,0,0|2,0,0]=4 58 B6R0.2 CC(N)CC(=O)O M24529 [0,1,1,0,0,0|2,0,0]=4 59 B6R0.2 CC(O)CC(=O)O M19752 [0,1,1,0,0,0|1,1,0]=4 60 B6R0.2 CN(C)CC(=O)O M17822 [0,1,1,0,0,0|2,0,0]=4 61 B6R0.2 C[C@@H](O)CC(=O)O M20064 [0,1,1,0,0,0|1,1,0]=4 62 B6R0.2 C[C@H](O)CC(=O)O M26587 [0,1,1,0,0,0|1,1,0]=4 63 B6R0.3 CC(CN)C(=O)O M19753 [0,1,1,0,0,0|2,0,0]=4 64 B6R0.3 CCC(O)C(=O)[O-] M19761 [0,1,1,0,0,0|2,0,0]=4 65 B6R0.3 CC[C@@H](N)C(=O)O M27073 [0,1,1,0,0,0|2,0,0]=4 66 B6R0.3 CC[C@H](N)C(=O)O M20001 [0,1,1,0,0,0|2,0,0]=4 67 B6R0.3 C[C@@H](CN)C(=O)O M20747 [0,1,1,0,0,0|2,0,0]=4 68 B6R0.3 C[C@@H](CN)C(=O)O M20765 [0,1,1,0,0,0|2,0,0]=4 69 B6R0.3 NC(CO)C(=O)O M18819 [0,1,1,0,0,0|1,1,0]=4 70 B6R0.3 NC(CO)C(=O)O M21581 [0,1,1,0,0,0|1,1,0]=4 71 B6R0.3 NC(CS)C(=O)O M18739 [0,1,1,0,0,0|1,0,0]=3 72 B6R0.3 NC(CS)C(=O)O M21191 [0,1,1,0,0,0|1,0,0]=3 73 B6R0.3 NCC(N)C(=O)O M19732 [0,1,1,0,0,0|2,0,0]=4 74 B6R0.3 NC[C@H](N)C(=O)O M20543 [0,1,1,0,0,0|2,0,0]=4 75 B6R0.3 NC[C@H](N)C(=O)O M20745 [0,1,1,0,0,0|2,0,0]=4 76 B6R0.3 N[C@@H](CCl)C(=O)O M20568 [0,1,1,0,0,0|2,0,0]=4 77 B6R0.3 N[C@@H](CS)C(=O)O M24719 [0,1,1,0,0,0|1,0,0]=3 78 B6R0.3 N[C@@H](C[SeH])C(=O)O M28679 [0,1,1,0,0,0|1,1,0]=4 79 B6R0.3 N[C@H](CO)C(=O)O M21605 [0,1,1,0,0,0|1,1,0]=4 80 B6R0.3 N[C@H](CS)C(=O)O M26137 [0,1,1,0,0,0|1,0,0]=3 81 B6R0.4 C#CCCC(=O)O M15288 [0,1,1,0,0,0|2,0,0]=4 82 B6R0.4 C=CCCC(=O)O M21389 [0,1,1,0,0,0|2,0,0]=4 83 B6R0.4 CCCCC(=O)O M19748 [0,1,1,0,0,0|2,0,0]=4 84 B6R0.4 CCCCC(C)=O M20883 [0,1,1,0,0,0|1,0,0]=3 85 B6R0.4 CCOCC(=O)O M28131 [0,1,1,0,0,0|1,1,0]=4 86 B6R0.4 CSCCC(=O)O M20021 [0,1,1,0,0,0|1,0,0]=3 87 B6R0.4 NCCCC(=O)O M15043 [0,1,1,0,0,0|2,0,0]=4 88 B6R0.5 O=S(=O)([O-])CCS M13089 [0,1,1,0,0,0|2,0,0]=4 89 B6R0.6 CCC\C=C\C=O M21392 [0,1,1,0,0,0|1,0,1]=4 90 B6R0.6 OCCSCCO M10422 [0,1,1,0,0,0|0,0,2]=4 91 B6R0.9 CCN(CC)N=O M28040 [0,1,1,0,0,0|2,0,0]=4 92 B8R1.2 O=NN1CCOCC1 M28324 [0,1,0,0,0,1|1,1,0]=4 93 B8R1.4 CC1CCNC(=N)C1 M27452 [0,1,0,0,0,1|2,0,0]=4 94 B8R1.4 O=C1CCNC(=O)N1 M19694 [0,1,0,0,0,1|1,0,1]=4 95 B8R1.5 CC1CCCCC1=O M28092 [0,1,0,0,0,1|1,0,0]=3 96 B8R1.5 NC1CCCNC1=O M26537 [0,1,0,0,0,1|1,0,0]=3 97 B8R1.1 CCC1CCC(=O)O1 M21388 [0,2,0,0,0,0|2,0,0]=4 98 B8R1.7 O=C(O)C1CSCN1 M14520 [0,2,0,0,0,0|1,0,1]=4 99 B8R1.7 O=C(O)C1CSSC1 M24007 [0,2,0,0,0,0|1,0,1]=4 100 B8R1.7 O=C(O)[C@@H]1CSCN1 M18456 [0,2,0,0,0,0|1,0,1]=4 101 B8R1.11 C=CN1CCCC1=O M24928 [0,2,0,0,0,0|2,0,0]=4 102 B6R1.1 C1CSCSC1 M27046 [0,0,1,1,0,0|0,1,1]=4 103 B8R1.22 O=C1CCCCCN1 M27265 [0,0,0,0,0,2|1,0,0]=3