0 B7R1.2 C=C1OC(=O)C=C1 TN2420 [0,0,0,0,0,0|1,0,3]=4 1 B7R1.2 CC1=CCC(=O)O1 T7995 [0,0,0,0,0,0|1,0,1]=2 2 B7R1.2 Cc1cc(N)no1 T0644 [0,0,0,0,0,0|3,0,0]=3 3 B7R1.2 O=C1CCC(=O)O1 T18723 [0,0,0,0,0,0|2,0,0]=2 4 B7R1.2 O=C1NC(=O)C=C1 T4820 [0,0,0,0,0,0|2,0,2]=4 5 B7R1.2 OC1CCC(=O)N1 TN3117 [0,0,0,0,0,0|2,0,1]=3 6 B6R1.2 CC1=NCCN1 T21052 [1,0,0,0,0,0|2,0,1]=4 7 B6R1.2 CN1CCCC1 T8029 [1,0,0,0,0,0|1,0,2]=4 8 B6R1.2 C[c-]1cccc1 T20558 [1,0,0,0,0,0|0,0,3]=4 9 B6R1.2 Cc1cn[nH]c1 T0765 [1,0,0,0,0,0|2,0,1]=4 10 B6R1.2 Cn1ccnc1 T0575 [1,0,0,0,0,0|2,0,1]=4 11 B6R1.2 N=C1CCCS1 T19958 [1,0,0,0,0,0|2,0,1]=4 12 B6R1.2 O=C1CCSC1 T37630 [1,0,0,0,0,0|1,0,1]=3 13 B6R1.2 O=C1NCCN1 T0630 [1,0,0,0,0,0|2,0,1]=4 14 B8R1.1 CCC1CCC(=O)O1 T8098 [0,1,0,0,0,0|1,0,1]=3 15 B8R1.1 COC1CCC(=O)N1 TN4855 [0,1,0,0,0,0|1,0,1]=3 16 B8R1.1 Cc1ccc(C=O)o1 TCP2934 [0,1,0,0,0,0|1,0,2]=4 17 B8R1.1 Cc1ccc(C=O)s1 T19154 [0,1,0,0,0,0|1,0,2]=4 18 B8R1.1 NCc1cc(=O)[nH]o1 T20657 [0,1,0,0,0,0|2,0,0]=3 19 B8R1.1 NCc1cc(=O)[nH]s1 T28965 [0,1,0,0,0,0|2,0,0]=3 20 B8R1.1 OC[C@H]1CCC(=O)C1 TN2951 [0,1,0,0,0,0|0,0,2]=3 21 B8R1.18 C=C1CC(=O)OC1=O T5321 [0,1,0,0,0,0|2,0,1]=4 22 B8R1.18 CC1=CC(=O)OC1=O TN6957 [0,1,0,0,0,0|1,0,1]=3 23 B8R1.18 CC1OC(C)=CC1=O T22309 [0,1,0,0,0,0|1,0,0]=2 24 B8R1.18 CN1CC(=O)NC1=N T0496 [0,1,0,0,0,0|3,0,0]=4 25 B8R1.18 CN1CC(=O)NC1=O T5236 [0,1,0,0,0,0|3,0,0]=4 26 B8R1.18 NN1CC(=O)NC1=O T0668 [0,1,0,0,0,0|3,0,0]=4 27 B8R1.18 O=C1NC(CN1C)=O T28222 [0,1,0,0,0,0|3,0,0]=4 28 B6R0.2 CC(=O)CC([O-])=O T13528 [0,0,1,0,0,0|2,0,1]=4 29 B6R0.2 CC(=O)CC([O-])=O T4854 [0,0,1,0,0,0|2,0,1]=4 30 B6R0.2 CC(C)=CC(O)=O T5305 [0,0,1,0,0,0|1,0,0]=2 31 B6R0.2 CC(C)CC(N)=O T0361 [0,0,1,0,0,0|1,0,2]=4 32 B6R0.2 CC(C)CC(O)=O T5609 [0,0,1,0,0,0|1,0,2]=4 33 B6R0.2 CN(C)CC(O)=O T4120 [0,0,1,0,0,0|2,0,1]=4 34 B6R0.4 CC(C)CCC=O T20931 [0,0,1,0,0,0|0,0,2]=3 35 B6R0.4 CCOCC(O)=O T37501 [0,0,1,0,0,0|2,0,1]=4 36 B6R0.4 COCCC(O)=O T20899 [0,0,1,0,0,0|2,0,0]=3 37 B6R0.4 CSCCC(O)=O T5285 [0,0,1,0,0,0|2,0,0]=3 38 B6R0.4 NCCCC(O)=O T0508 [0,0,1,0,0,0|2,0,1]=4 39 B6R0.4 OC(=O)CCC#C T0580 [0,0,1,0,0,0|1,0,2]=4 40 B6R0.4 OC(=O)CCC=C T8032 [0,0,1,0,0,0|1,0,1]=3 41 B6R0.4 OC(=O)CNC=O T4741 [0,0,1,0,0,0|3,0,0]=4 42 B6R0.4 [O-]C(=O)CCC#C T13893 [0,0,1,0,0,0|1,0,2]=4 43 B8R1.3 Cc1cnc(C)cn1 T4801 [0,0,0,0,0,1|2,0,1]=4 44 B8R1.3 O=c1ccc(=O)[nH][nH]1 T20781 [0,0,0,0,0,1|3,0,0]=4 45 B8R1.4 CC1CC=CC(=O)O1 TN3177 [0,0,0,0,0,1|1,0,2]=4 46 B8R1.4 CC1CCN=C(N)C1 T21700 [0,0,0,0,0,1|1,0,2]=4 47 B8R1.4 C[C@@H]1CCN=C(N)S1 T22569 [0,0,0,0,0,1|2,0,1]=4 48 B8R1.4 Cc1cccc(O)c1 T33229 [0,0,0,0,0,1|0,0,3]=4 49 B8R1.4 Cc1cccc([O-])c1 T33983 [0,0,0,0,0,1|0,0,3]=4 50 B8R1.4 O=C1CCNC(=O)N1 T4886 [0,0,0,0,0,1|2,0,0]=3 51 B5R0.1 C/C=C/C(O)=O T5301 [1,0,1,0,0,0|1,0,0]=3 52 B5R0.1 CC(C)=CCO T4747 [1,0,1,0,0,0|0,0,2]=4 53 B5R0.1 CCCC([O-])=O T1393 [1,0,1,0,0,0|1,0,0]=3 54 B5R0.1 CCOC(N)=O T0051 [1,0,1,0,0,0|2,0,0]=4 55 B5R0.1 CN(C)CC=O T19099 [1,0,1,0,0,0|1,0,1]=4 56 B5R0.1 CN(C)CC=O T19100 [1,0,1,0,0,0|1,0,1]=4 57 B5R0.1 CNCC(O)=O T6975 [1,0,1,0,0,0|2,0,0]=4 58 B5R0.1 NCCC(O)=O T0627 [1,0,1,0,0,0|2,0,0]=4 59 B5R0.1 [O-]C(=O)/C=C\Cl T29626 [1,0,1,0,0,0|2,0,0]=4 60 B5R0.3 C=CC(=O)C=C T31538 [1,0,1,0,0,0|0,0,2]=4 61 B5R0.3 CCC(C)C=O T5090 [1,0,1,0,0,0|0,0,1]=3 62 B5R0.3 CCC(O)C=C TN6958 [1,0,1,0,0,0|0,0,2]=4 63 B5R1.1 C1CC=CO1 T0654 [2,0,0,0,0,0|1,0,0]=3 64 B5R1.1 c1cc[cH-]c1 T20786 [2,0,0,0,0,0|0,0,2]=4 65 B5R1.1 c1cn[nH]c1 T4842 [2,0,0,0,0,0|2,0,0]=4 66 B5R1.1 c1cnoc1 T7500 [2,0,0,0,0,0|2,0,0]=4 67 B7R0.2 CCC(C)CC(O)=O T19122 [0,1,1,0,0,0|0,0,2]=4 68 B7R0.2 COC(=O)CC(C)=O T4851 [0,1,1,0,0,0|1,0,1]=4 69 B7R0.3 CO/C=C/C(=O)OC TN6402 [0,1,1,0,0,0|1,0,0]=3 70 B7R0.10 CCC(O)C(=O)CC T20376 [0,1,1,0,0,0|0,0,2]=4 71 B7R0.9 CC(=O)CC(C)(C)N TMA2536 [0,1,1,0,0,0|0,0,2]=4 72 B7R0.16 CC(C)C(=O)C(O)=O T5232 [0,1,1,0,0,0|1,0,1]=4 73 B7R0.4 NCCCCC(O)=O T5089 [0,1,1,0,0,0|1,0,1]=4 74 B7R0.6 CC(=O)CCC(O)=O T5551 [0,1,1,0,0,0|1,0,0]=3 75 B7R0.6 CC(=O)NCC(O)=O T4822 [0,1,1,0,0,0|2,0,0]=4 76 B7R0.6 CC(C)CCC(O)=O T19138 [0,1,1,0,0,0|0,0,2]=4 77 B7R0.6 OC(=O)CCC(O)=O T2719 [0,1,1,0,0,0|2,0,0]=4 78 B7R0.6 [O-]C(=O)CCC([O-])=O T8073 [0,1,1,0,0,0|2,0,0]=4 79 B7R1.1 COc1ccoc1 TN2959 [1,1,0,0,0,0|1,0,1]=4 80 B7R1.4 C=C1CCOC1=O T5320 [1,1,0,0,0,0|1,0,1]=4 81 B7R1.4 CC1OCCC1=O T8050 [1,1,0,0,0,0|1,0,1]=4 82 B7R1.4 CN1CCCC1=O T5851 [1,1,0,0,0,0|1,0,1]=4 83 B7R1.4 Cn1sccc1=O T19774 [1,1,0,0,0,0|2,0,0]=4 84 B7R1.4 Cn1sccc1=O T28029 [1,1,0,0,0,0|2,0,0]=4 85 B7R1.4 NC1CCSC1=O T5968 [1,1,0,0,0,0|1,0,1]=4 86 B7R1.4 N[C@@H]1CONC1=O T1589 [1,1,0,0,0,0|2,0,0]=4 87 B7R1.4 N[C@H]1CCSC1=O T19393 [1,1,0,0,0,0|1,0,1]=4 88 B7R1.4 [C@H]1(N)CONC1=O T0710 [1,1,0,0,0,0|2,0,0]=4 89 B9R1.69 CC1CNC(=O)NC1=O T0532 [0,1,0,0,0,1|1,0,1]=4 90 B9R1.69 Cc1c[nH]c(=O)[nH]c1=O TWO2759 [0,1,0,0,0,1|1,0,1]=4 91 B9R1.69 Cc1c[nH]c(=O)nc1N T5270 [0,1,0,0,0,1|1,0,1]=4 92 B9R1.69 Cc1n[nH]c(=O)[nH]c1=O T8648 [0,1,0,0,0,1|2,0,0]=4 93 B9R1.2 Cc1cccc(c1)[I]=O T32169 [0,1,0,0,0,1|0,0,2]=4 94 B9R1.3 Cc1occc(=O)c1O T5545 [0,1,0,0,0,1|0,0,2]=4 95 B9R1.3 Cc1occc(=O)c1[O-] T27398 [0,1,0,0,0,1|0,0,2]=4 96 B9R1.34 Cc1cc(=O)[nH]c(=S)[nH]1 T0304 [0,1,0,0,0,1|1,0,1]=4 97 B9R1.66 CC1(O)CCOC(=O)C1 T1353 [0,1,0,0,0,1|0,0,2]=4 98 B9R1.35 Cc1cc(n[nH]1)C(O)=O T7476 [0,2,0,0,0,0|2,0,0]=4 99 B9R1.35 OC1CCC(=C1)C(O)=O T24146 [0,2,0,0,0,0|1,0,1]=4 100 B9R1.37 CC1OC(=O)C(O)=C1C TN7031 [0,2,0,0,0,0|1,0,0]=3 101 B9R1.37 CC1OC(C)=C(O)C1=O T5547 [0,2,0,0,0,0|1,0,0]=3 102 B9R1.138 CC1(C)COC(=O)C1=O T20466 [0,2,0,0,0,0|1,0,1]=4 103 B7R1.3 O=C1CCCCO1 T4821 [0,0,1,1,0,0|1,0,1]=4 104 B7R1.3 O=C1NCCC=C1 TN3081 [0,0,1,1,0,0|1,0,0]=3 105 B9R2.25 NC1=NC(=O)N2CC12 T15566 [0,0,0,1,0,1|2,0,0]=4 106 B9R2.39 O=C1CC2CCC1C2 TN4667 [0,0,0,1,0,1|0,0,2]=4 107 B5R0.5 CC(=C)C(N)=O TN7113 [0,0,1,0,1,0|1,0,1]=4 108 B5R0.5 CC(=O)C(O)=O T4804 [0,0,1,0,1,0|2,0,0]=4 109 B5R0.5 CC(=O)C([O-])=O T7717 [0,0,1,0,1,0|2,0,0]=4 110 B5R0.5 CN(C)C(C)=O T19439 [0,0,1,0,1,0|1,0,0]=3