0 B6R1.2 CC1=NCCN1 T21052 [0,0,0,0,0,0|4,0,0]=4 1 B6R1.2 CN1CCCC1 T8029 [0,0,0,0,0,0|3,0,0]=3 2 B6R1.2 N=C1CCCS1 T19958 [0,0,0,0,0,0|3,0,0]=3 3 B6R1.2 O=C1CCSC1 T37630 [0,0,0,0,0,0|0,0,0]=0 4 B6R1.2 O=C1NCCN1 T0630 [0,0,0,0,0,0|3,0,0]=3 5 B6R1.2 S=C1NCCN1 T20110 [0,0,0,0,0,0|3,1,0]=4 6 B5R1.1 C1CC=CO1 T0654 [1,0,0,0,0,0|0,1,1]=3 7 B7R1.2 CC1=CCC(=O)O1 T7995 [0,1,0,0,0,0|2,0,1]=4 8 B7R1.2 O=C1CCC(=O)O1 T18723 [0,1,0,0,0,0|2,0,0]=3 9 B7R1.2 OC1CCC(=O)N1 TN3117 [0,1,0,0,0,0|2,0,0]=3 10 B7R1.4 C=C1CCOC1=O T5320 [0,1,0,0,0,0|1,1,1]=4 11 B7R1.4 CC1OCCC1=O T8050 [0,1,0,0,0,0|0,1,0]=2 12 B7R1.4 CN1CCCC1=O T5851 [0,1,0,0,0,0|2,0,0]=3 13 B7R1.4 Cn1sccc1=O T19774 [0,1,0,0,0,0|1,0,2]=4 14 B7R1.4 Cn1sccc1=O T28029 [0,1,0,0,0,0|1,0,2]=4 15 B7R1.4 NC1CCSC1=O T5968 [0,1,0,0,0,0|2,0,0]=3 16 B7R1.4 N[C@@H]1CONC1=O T1589 [0,1,0,0,0,0|1,1,0]=3 17 B7R1.4 N[C@H]1CCSC1=O T19393 [0,1,0,0,0,0|2,0,0]=3 18 B7R1.4 [C@H]1(N)CONC1=O T0710 [0,1,0,0,0,0|1,1,0]=3 19 B7R1.14 O=[S]1(=O)CCCN1 T8615 [0,1,0,0,0,0|3,0,0]=4 20 B5R0.1 C/C=C/C(O)=O T5301 [0,0,1,0,0,0|2,0,1]=4 21 B5R0.1 CC(C)=CCO T4747 [0,0,1,0,0,0|1,1,1]=4 22 B5R0.1 CCCC([O-])=O T1393 [0,0,1,0,0,0|2,0,0]=3 23 B5R0.1 CCOC(N)=O T0051 [0,0,1,0,0,0|3,0,0]=4 24 B5R0.1 CNCC(O)=O T6975 [0,0,1,0,0,0|2,0,0]=3 25 B5R0.1 C[C@@H](CCO)O T9257 [0,0,1,0,0,0|0,1,2]=4 26 B5R0.1 C[C@@H](O)CCO T19538 [0,0,1,0,0,0|0,1,2]=4 27 B5R0.1 NC(=O)CC#N T20453 [0,0,1,0,0,0|2,0,1]=4 28 B5R0.1 NCCC(O)=O T0627 [0,0,1,0,0,0|2,0,0]=3 29 B5R0.1 NCCP(O)=O TN2749 [0,0,1,0,0,0|3,0,0]=4 30 B5R0.1 NCCS(O)=O T5225 [0,0,1,0,0,0|3,0,0]=4 31 B5R0.1 NOCC(O)=O T29033 [0,0,1,0,0,0|2,1,0]=4 32 B5R0.1 NOCC(O)=O T5880 [0,0,1,0,0,0|2,1,0]=4 33 B5R0.2 CCCSSC T39668 [0,0,1,0,0,0|2,0,1]=4 34 B5R0.3 OCC(S)CS T0781 [0,0,1,0,0,0|1,1,1]=4 35 B7R1.3 CC1CCOCO1 T21291 [0,0,0,0,0,1|1,1,1]=4 36 B7R1.3 NN1CCCCC1 T0533 [0,0,0,0,0,1|3,0,0]=4 37 B7R1.3 O=C1CCCCO1 T4821 [0,0,0,0,0,1|1,0,0]=2 38 B7R1.3 O=C1NCCC=C1 TN3081 [0,0,0,0,0,1|1,0,1]=3 39 B7R1.3 O=C1OCCCO1 T21150 [0,0,0,0,0,1|2,0,0]=3 40 B4R0.1 CC(=O)C=O T19536 [1,0,1,0,0,0|0,1,1]=4 41 B4R0.1 CC(=O)NO T1592 [1,0,1,0,0,0|1,1,0]=4 42 B4R0.1 COC(C)=N T24458 [1,0,1,0,0,0|1,1,0]=4 43 B4R0.1 COC(N)=O T2151 [1,0,1,0,0,0|1,1,0]=4 44 B4R0.1 CSC(N)=N T22419 [1,0,1,0,0,0|2,0,0]=4 45 B4R0.1 NC(=O)CI T8897 [1,0,1,0,0,0|2,0,0]=4 46 B4R0.1 NCC(N)=O T3127 [1,0,1,0,0,0|2,0,0]=4 47 B4R0.1 NCC(O)=O T2O2728 [1,0,1,0,0,0|1,1,0]=4 48 B4R0.1 NCC([O-])=O T4505 [1,0,1,0,0,0|1,1,0]=4 49 B4R0.1 NCC([O-])=O T4512 [1,0,1,0,0,0|1,1,0]=4 50 B4R0.1 OCC(O)=O T5985 [1,0,1,0,0,0|1,1,0]=4 51 B4R0.1 [O-]C(=O)CS T8530 [1,0,1,0,0,0|1,0,0]=3 52 B4R0.1 [O-]CC([O-])=O T2410 [1,0,1,0,0,0|1,1,0]=4 53 B4R0.2 CCNCC T31448 [1,0,1,0,0,0|1,0,1]=4 54 B4R0.2 CCNCC T9038 [1,0,1,0,0,0|1,0,1]=4 55 B4R0.2 CNCCO TN2779 [1,0,1,0,0,0|1,0,1]=4 56 B4R0.2 CSCC=C T5579 [1,0,1,0,0,0|0,0,1]=3 57 B4R0.2 CSSSC T8034 [1,0,1,0,0,0|2,0,0]=4 58 B6R0.1 COC(=O)CCN T8097 [0,1,1,0,0,0|1,0,0]=3 59 B6R0.2 CC(=O)CC([O-])=O T13528 [0,1,1,0,0,0|0,1,1]=4 60 B6R0.2 CC(=O)CC([O-])=O T4854 [0,1,1,0,0,0|0,1,1]=4 61 B6R0.2 CC(C)CC(N)=O T0361 [0,1,1,0,0,0|2,0,0]=4 62 B6R0.2 CC(C)CC(O)=O T5609 [0,1,1,0,0,0|2,0,0]=4 63 B6R0.2 CC(CC(O)=O)N TN6756 [0,1,1,0,0,0|2,0,0]=4 64 B6R0.2 CC(O)CC(O)=O T4947 [0,1,1,0,0,0|1,1,0]=4 65 B6R0.2 CN(C)CC(O)=O T4120 [0,1,1,0,0,0|2,0,0]=4 66 B6R0.2 C[C@@H](O)CC(O)=O T5248 [0,1,1,0,0,0|1,1,0]=4 67 B6R0.2 C[C@H](O)CC(O)=O T13979 [0,1,1,0,0,0|1,1,0]=4 68 B6R0.3 CC(CN)C(O)=O T4887 [0,1,1,0,0,0|2,0,0]=4 69 B6R0.3 CC(CO)C(O)=O T19619 [0,1,1,0,0,0|1,1,0]=4 70 B6R0.3 CC(CO)C([O-])=O T29401 [0,1,1,0,0,0|1,1,0]=4 71 B6R0.3 CCC(N)C(O)=O TN6936 [0,1,1,0,0,0|2,0,0]=4 72 B6R0.3 CCC(O)C([O-])=O T4738 [0,1,1,0,0,0|2,0,0]=4 73 B6R0.3 CC[C@@H](N)C(O)=O T19302 [0,1,1,0,0,0|2,0,0]=4 74 B6R0.3 CC[C@H](N)C(O)=O T5306 [0,1,1,0,0,0|2,0,0]=4 75 B6R0.3 C[C@@H](CN)C(O)=O T7357 [0,1,1,0,0,0|2,0,0]=4 76 B6R0.3 C[C@@H](CN)C(O)=O T7401 [0,1,1,0,0,0|2,0,0]=4 77 B6R0.3 NC(CO)C(O)=O T8363 [0,1,1,0,0,0|1,1,0]=4 78 B6R0.3 NC(CS)C(=O)O T8141 [0,1,1,0,0,0|1,0,0]=3 79 B6R0.3 NCC(N)C(O)=O T4755 [0,1,1,0,0,0|2,0,0]=4 80 B6R0.3 NC[C@H](N)C(O)=O T5978 [0,1,1,0,0,0|2,0,0]=4 81 B6R0.3 NC[C@H](N)C(O)=O T7335 [0,1,1,0,0,0|2,0,0]=4 82 B6R0.3 N[C@@H](CCl)C(O)=O T6987 [0,1,1,0,0,0|2,0,0]=4 83 B6R0.3 N[C@@H](CO)C(O)=O T2O2730 [0,1,1,0,0,0|1,1,0]=4 84 B6R0.3 N[C@@H](CO)[13C](O)=O T32902 [0,1,1,0,0,0|1,1,0]=4 85 B6R0.3 N[C@@H](CS)C(O)=O T1547L [0,1,1,0,0,0|1,0,0]=3 86 B6R0.3 N[C@@H](CS)C(O)=O T2O2721 [0,1,1,0,0,0|1,0,0]=3 87 B6R0.3 N[C@@H](CS)C(O)=O TN5283 [0,1,1,0,0,0|1,0,0]=3 88 B6R0.3 N[C@@H](C[SeH])C(O)=O T9427 [0,1,1,0,0,0|1,1,0]=4 89 B6R0.3 N[C@H](CO)C(O)=O T8394 [0,1,1,0,0,0|1,1,0]=4 90 B6R0.3 N[C@H](CS)C(O)=O T10933 [0,1,1,0,0,0|1,0,0]=3 91 B6R0.3 O=C(O)[C@H](C)CO T19617 [0,1,1,0,0,0|1,1,0]=4 92 B6R0.3 OCC(O)C(O)=O T19289 [0,1,1,0,0,0|1,1,0]=4 93 B6R0.4 CCOCC(O)=O T37501 [0,1,1,0,0,0|1,1,0]=4 94 B6R0.4 COCCC(O)=O T20899 [0,1,1,0,0,0|1,1,0]=4 95 B6R0.4 CSCCC(O)=O T5285 [0,1,1,0,0,0|1,0,0]=3 96 B6R0.4 NCCCC(O)=O T0508 [0,1,1,0,0,0|2,0,0]=4 97 B6R0.4 OC(=O)CCC#C T0580 [0,1,1,0,0,0|2,0,0]=4 98 B6R0.4 OC(=O)CCC=C T8032 [0,1,1,0,0,0|2,0,0]=4 99 B6R0.4 [O-]C(=O)CCC#C T13893 [0,1,1,0,0,0|2,0,0]=4 100 B6R0.5 [O-]S(=O)(=O)CCS T1414 [0,1,1,0,0,0|2,0,0]=4 101 B6R0.6 CCC/C=C/C=O T8099 [0,1,1,0,0,0|1,0,1]=4 102 B6R0.9 CCN(CC)C=O T20367 [0,1,1,0,0,0|2,0,0]=4 103 B6R0.9 CCN(CC)N=O T35455 [0,1,1,0,0,0|2,0,0]=4 104 B8R1.2 O=NN1CCOCC1 T40684 [0,1,0,0,0,1|1,1,0]=4 105 B8R1.4 CC1CC=CC(=O)O1 TN3177 [0,1,0,0,0,1|1,0,1]=4 106 B8R1.4 CC1CCN=C(N)C1 T21700 [0,1,0,0,0,1|2,0,0]=4 107 B8R1.4 O=C1CCNC(=O)N1 T4886 [0,1,0,0,0,1|1,0,1]=4 108 B8R1.5 CC1CCCCC1=O T36789 [0,1,0,0,0,1|1,0,0]=3 109 B8R1.5 NC1CCCNC1=O T13495 [0,1,0,0,0,1|1,0,0]=3 110 B8R1.1 CCC1CCC(=O)O1 T8098 [0,2,0,0,0,0|2,0,0]=4 111 B8R1.1 COC1CCC(=O)N1 TN4855 [0,2,0,0,0,0|2,0,0]=4 112 B8R1.1 OC[C@H]1CCC(=O)C1 TN2951 [0,2,0,0,0,0|1,0,0]=3 113 B8R1.7 C1[C@@H](NCS1)C(=O)O T21115 [0,2,0,0,0,0|1,0,1]=4 114 B8R1.7 OC(=O)C1CSCN1 T0221 [0,2,0,0,0,0|1,0,1]=4 115 B8R1.7 OC(=O)C1CSSC1 T10388 [0,2,0,0,0,0|1,0,1]=4 116 B8R1.7 OC(=O)[C@@H]1CSCN1 T4292 [0,2,0,0,0,0|1,0,1]=4 117 B8R1.11 C=CN1CCCC1=O T13823 [0,2,0,0,0,0|2,0,0]=4 118 B8R1.50 N[C@@H]1CCN(O)C1=O T12637 [0,2,0,0,0,0|2,0,0]=4 119 B8R1.50 N[C@H]1CCN(O)C1=O T23298 [0,2,0,0,0,0|2,0,0]=4 120 B6R1.11 NC(=O)C1CO1 T31954 [0,0,1,1,0,0|1,1,0]=4 121 B6R1.1 C1CSCSC1 T19081 [0,0,1,1,0,0|0,1,1]=4 122 B8R1.22 O=C1CCCCCN1 T20386 [0,0,0,0,0,2|1,0,0]=3 123 B8R1.22 O=C1NCCCCC1 T20195 [0,0,0,0,0,2|1,0,0]=3 124 B8R1.22 O=C1NCCCCC1 T32363 [0,0,0,0,0,2|1,0,0]=3