0 B7R1.2 C=C1OC(=O)C=C1 TN2420 [0,0,0,0,0,0|2,0,2]=4 1 B7R1.2 CC1=CCC(=O)O1 T7995 [0,0,0,0,0,0|2,0,0]=2 2 B7R1.2 Cc1cc(N)no1 T0644 [0,0,0,0,0,0|2,0,0]=2 3 B7R1.2 O=C1CCC(=O)O1 T18723 [0,0,0,0,0,0|3,0,0]=3 4 B7R1.2 O=C1NC(=O)C=C1 T4820 [0,0,0,0,0,0|3,0,1]=4 5 B7R1.2 OC1CCC(=O)N1 TN3117 [0,0,0,0,0,0|3,0,1]=4 6 B6R1.2 CC1=NCCN1 T21052 [1,0,0,0,0,0|2,0,1]=4 7 B6R1.2 C[c-]1cccc1 T20558 [1,0,0,0,0,0|1,0,2]=4 8 B6R1.2 Cc1cn[nH]c1 T0765 [1,0,0,0,0,0|3,0,0]=4 9 B6R1.2 Cn1ccnc1 T0575 [1,0,0,0,0,0|3,0,0]=4 10 B6R1.2 O=C1CCSC1 T37630 [1,0,0,0,0,0|0,1,2]=4 11 B8R1.1 CCC1CCC(=O)O1 T8098 [0,1,0,0,0,0|2,0,1]=4 12 B8R1.1 COC1CCC(=O)N1 TN4855 [0,1,0,0,0,0|2,0,1]=4 13 B8R1.1 Cc1ccc(C=O)o1 TCP2934 [0,1,0,0,0,0|2,0,1]=4 14 B8R1.1 Cc1ccc(C=O)s1 T19154 [0,1,0,0,0,0|2,0,1]=4 15 B8R1.1 NCc1cc(=O)[nH]o1 T20657 [0,1,0,0,0,0|1,0,0]=2 16 B8R1.1 NCc1cc(=O)[nH]s1 T28965 [0,1,0,0,0,0|1,1,0]=3 17 B8R1.1 OC[C@H]1CCC(=O)C1 TN2951 [0,1,0,0,0,0|1,0,2]=4 18 B8R1.18 C=C1CC(=O)OC1=O T5321 [0,1,0,0,0,0|3,0,0]=4 19 B8R1.18 CC1=CC(=O)OC1=O TN6957 [0,1,0,0,0,0|2,0,0]=3 20 B8R1.18 CC1OC(C)=CC1=O T22309 [0,1,0,0,0,0|0,0,0]=1 21 B8R1.18 CN1CC(=O)NC1=N T0496 [0,1,0,0,0,0|3,0,0]=4 22 B8R1.18 CN1CC(=O)NC1=O T5236 [0,1,0,0,0,0|3,0,0]=4 23 B8R1.18 NN1CC(=O)NC1=O T0668 [0,1,0,0,0,0|3,0,0]=4 24 B8R1.18 O=C1NC(CN1C)=O T28222 [0,1,0,0,0,0|3,0,0]=4 25 B6R0.2 CC(=O)CC([O-])=O T13528 [0,0,1,0,0,0|1,0,2]=4 26 B6R0.2 CC(=O)CC([O-])=O T4854 [0,0,1,0,0,0|1,0,2]=4 27 B6R0.2 CC(C)=CC(O)=O T5305 [0,0,1,0,0,0|2,0,0]=3 28 B6R0.2 CC(O)CC(O)=O T4947 [0,0,1,0,0,0|1,0,2]=4 29 B6R0.2 C[C@@H](O)CC(O)=O T5248 [0,0,1,0,0,0|1,0,2]=4 30 B6R0.2 C[C@H](O)CC(O)=O T13979 [0,0,1,0,0,0|1,0,2]=4 31 B6R0.2 OC(=O)CC(O)=O T5291 [0,0,1,0,0,0|2,0,1]=4 32 B6R0.4 CC(C)CCC=O T20931 [0,0,1,0,0,0|1,0,2]=4 33 B6R0.4 CCOCC(O)=O T37501 [0,0,1,0,0,0|1,0,1]=3 34 B6R0.4 COCCC(O)=O T20899 [0,0,1,0,0,0|3,0,0]=4 35 B6R0.4 CSCCC(O)=O T5285 [0,0,1,0,0,0|3,0,0]=4 36 B6R0.4 OC(=O)CCC=C T8032 [0,0,1,0,0,0|2,0,1]=4 37 B6R0.4 OC(=O)CNC=O T4741 [0,0,1,0,0,0|3,0,0]=4 38 B8R1.3 Cc1cnc(C)cn1 T4801 [0,0,0,0,0,1|2,0,1]=4 39 B8R1.3 O=c1ccc(=O)[nH][nH]1 T20781 [0,0,0,0,0,1|3,0,0]=4 40 B8R1.4 Cc1cccc(O)c1 T33229 [0,0,0,0,0,1|1,0,2]=4 41 B8R1.4 Cc1cccc([O-])c1 T33983 [0,0,0,0,0,1|1,0,2]=4 42 B8R1.4 O=C1CCNC(=O)N1 T4886 [0,0,0,0,0,1|3,0,0]=4 43 B5R0.1 C/C=C/C(O)=O T5301 [1,0,1,0,0,0|0,0,0]=2 44 B5R0.1 CC(C)=CCO T4747 [1,0,1,0,0,0|0,0,2]=4 45 B5R0.1 CCCC([O-])=O T1393 [1,0,1,0,0,0|1,0,1]=4 46 B5R0.1 CCOC(N)=O T0051 [1,0,1,0,0,0|1,0,1]=4 47 B5R0.1 CN(C)CC=O T19099 [1,0,1,0,0,0|1,0,1]=4 48 B5R0.1 CN(C)CC=O T19100 [1,0,1,0,0,0|1,0,1]=4 49 B5R0.1 CNCC(O)=O T6975 [1,0,1,0,0,0|1,0,1]=4 50 B5R0.1 NOCC(O)=O T29033 [1,0,1,0,0,0|2,0,0]=4 51 B5R0.1 NOCC(O)=O T5880 [1,0,1,0,0,0|2,0,0]=4 52 B5R0.1 [O-]C(=O)/C=C\Cl T29626 [1,0,1,0,0,0|1,0,1]=4 53 B5R0.3 C=CC(=O)C=C T31538 [1,0,1,0,0,0|1,0,1]=4 54 B5R0.3 CCC(C)C=O T5090 [1,0,1,0,0,0|1,0,1]=4 55 B5R1.1 C1CC=CO1 T0654 [2,0,0,0,0,0|0,0,1]=3 56 B5R1.1 c1cc[cH-]c1 T20786 [2,0,0,0,0,0|1,0,1]=4 57 B5R1.1 c1cn[nH]c1 T4842 [2,0,0,0,0,0|2,0,0]=4 58 B5R1.1 c1cnoc1 T7500 [2,0,0,0,0,0|1,0,0]=3 59 B7R0.2 COC(=O)CC(C)=O T4851 [0,1,1,0,0,0|1,0,1]=4 60 B7R0.3 CO/C=C/C(=O)OC TN6402 [0,1,1,0,0,0|1,0,1]=4 61 B7R0.10 [Li]OC(=O)C(=O)CO T19364 [0,1,1,0,0,0|2,0,0]=4 62 B7R0.16 OC(=O)C(=O)C(O)=O T25792 [0,1,1,0,0,0|2,0,0]=4 63 B7R0.4 OC(=O)COCCBr T14786 [0,1,1,0,0,0|1,0,1]=4 64 B7R0.6 CC(=O)CCC(O)=O T5551 [0,1,1,0,0,0|2,0,0]=4 65 B7R0.6 CC(=O)NCC(O)=O T4822 [0,1,1,0,0,0|2,0,0]=4 66 B7R1.1 COc1ccoc1 TN2959 [1,1,0,0,0,0|0,0,2]=4 67 B7R1.4 C=C1CCOC1=O T5320 [1,1,0,0,0,0|1,0,1]=4 68 B7R1.4 CC1OCCC1=O T8050 [1,1,0,0,0,0|0,0,2]=4 69 B7R1.4 Cn1sccc1=O T19774 [1,1,0,0,0,0|1,1,0]=4 70 B7R1.4 Cn1sccc1=O T28029 [1,1,0,0,0,0|1,1,0]=4 71 B9R1.69 Cc1c[nH]c(=O)[nH]c1=O TWO2759 [0,1,0,0,0,1|2,0,0]=4 72 B9R1.69 Cc1c[nH]c(=O)nc1N T5270 [0,1,0,0,0,1|2,0,0]=4 73 B9R1.69 Cc1n[nH]c(=O)[nH]c1=O T8648 [0,1,0,0,0,1|2,0,0]=4 74 B9R1.2 Cc1cccc(c1)[I]=O T32169 [0,1,0,0,0,1|1,0,1]=4 75 B9R1.3 Cc1occc(=O)c1O T5545 [0,1,0,0,0,1|0,0,1]=3 76 B9R1.3 Cc1occc(=O)c1[O-] T27398 [0,1,0,0,0,1|0,0,1]=3 77 B9R1.34 Cc1cc(=O)[nH]c(=S)[nH]1 T0304 [0,1,0,0,0,1|1,0,1]=4 78 B9R1.35 Cc1cc(n[nH]1)C(O)=O T7476 [0,2,0,0,0,0|2,0,0]=4 79 B9R1.37 CC1OC(=O)C(O)=C1C TN7031 [0,2,0,0,0,0|2,0,0]=4 80 B9R1.37 CC1OC(C)=C(O)C1=O T5547 [0,2,0,0,0,0|0,0,0]=2 81 B9R1.38 CC1(C)OC(=O)NC1=O T1234 [0,2,0,0,0,0|2,0,0]=4 82 B7R1.3 O=C1NCCC=C1 TN3081 [0,0,1,1,0,0|2,0,0]=4 83 B5R0.5 CC(=C)C(N)=O TN7113 [0,0,1,0,1,0|2,0,0]=4 84 B5R0.5 CC(=O)C(O)=O T4804 [0,0,1,0,1,0|1,0,0]=3 85 B5R0.5 CC(=O)C([O-])=O T7717 [0,0,1,0,1,0|1,0,1]=4 86 B5R0.5 CC(O)C(O)=O TN6945 [0,0,1,0,1,0|1,0,1]=4 87 B5R0.5 CC(O)C([O-])=O T20574 [0,0,1,0,1,0|1,0,1]=4 88 B5R0.5 CC(O)C([O-])=O T32809 [0,0,1,0,1,0|1,0,1]=4 89 B5R0.5 CC(O)C([O-])=O T5220 [0,0,1,0,1,0|1,0,1]=4 90 B5R0.5 CN(C)C(C)=O T19439 [0,0,1,0,1,0|2,0,0]=4 91 B5R0.5 C[C@@H](O)C(O)=O T10943 [0,0,1,0,1,0|1,0,1]=4 92 B5R0.5 C[C@H](O)C(O)=O T4845 [0,0,1,0,1,0|1,0,1]=4 93 B5R0.5 C[C@H](O)C([O-])=O T4103 [0,0,1,0,1,0|1,0,1]=4 94 B5R0.5 OC(=O)C(O)=O T2O2680 [0,0,1,0,1,0|2,0,0]=4 95 B5R0.5 OC(=O)C(O)=O T5064 [0,0,1,0,1,0|2,0,0]=4