0 B7R1.2 C=C1OC(=O)C=C1 TN2420 [0,0,0,0,0,0|2,0,1]=3 1 B7R1.2 CC1=CCC(=O)O1 T7995 [0,0,0,0,0,0|2,0,1]=3 2 B7R1.2 Cc1cc(N)no1 T0644 [0,0,0,0,0,0|4,0,0]=4 3 B7R1.2 Cn1ccc(N)n1 T3295 [0,0,0,0,0,0|2,0,1]=3 4 B7R1.2 O=C1NC(=O)C=C1 T4820 [0,0,0,0,0,0|2,0,0]=2 5 B6R1.2 CC1=NCCN1 T21052 [1,0,0,0,0,0|1,0,2]=4 6 B6R1.2 C[c-]1cccc1 T20558 [1,0,0,0,0,0|1,0,1]=3 7 B6R1.2 Cc1cn[nH]c1 T0765 [1,0,0,0,0,0|3,0,0]=4 8 B6R1.2 Cn1ccnc1 T0575 [1,0,0,0,0,0|3,0,0]=4 9 B6R1.2 Nc1nccs1 T0495 [1,0,0,0,0,0|2,0,1]=4 10 B8R1.1 Cc1ccc(C=O)o1 TCP2934 [0,1,0,0,0,0|1,0,1]=3 11 B8R1.1 Cc1ccc(C=O)s1 T19154 [0,1,0,0,0,0|1,0,1]=3 12 B8R1.18 CC1=CC(=O)OC1=O TN6957 [0,1,0,0,0,0|3,0,0]=4 13 B8R1.18 CC1=C[C@@H](O)NC1=O T32272 [0,1,0,0,0,0|2,0,1]=4 14 B8R1.18 CC1OC(C)=CC1=O T22309 [0,1,0,0,0,0|1,0,1]=3 15 B8R1.18 O=C1NC(=O)C(=O)N1 T20548 [0,1,0,0,0,0|3,0,0]=4 16 B8R1.3 Cc1cnc(C)cn1 T4801 [0,0,0,0,0,1|1,0,1]=3 17 B8R1.3 Clc1ccc(Cl)cc1 T7431 [0,0,0,0,0,1|3,0,0]=4 18 B8R1.3 Nc1ccc(Cl)nc1 T7234 [0,0,0,0,0,1|2,0,1]=4 19 B8R1.3 O=c1ccc(=O)[nH][nH]1 T20781 [0,0,0,0,0,1|2,0,0]=3 20 B8R1.4 CC1CC=CC(=O)O1 TN3177 [0,0,0,0,0,1|2,0,1]=4 21 B8R1.4 Cc1cccc(O)c1 T33229 [0,0,0,0,0,1|2,0,0]=3 22 B8R1.4 Cc1cccc([O-])c1 T33983 [0,0,0,0,0,1|2,0,0]=3 23 B8R1.4 Fc1cccc(Br)c1 T30352 [0,0,0,0,0,1|3,0,0]=4 24 B8R1.4 Fc1cccc(I)c1 T21183 [0,0,0,0,0,1|3,0,0]=4 25 B8R1.4 Fc1cccc(S)c1 T21187 [0,0,0,0,0,1|3,0,0]=4 26 B8R1.4 Ic1cccc(I)c1 T21145 [0,0,0,0,0,1|3,0,0]=4 27 B8R1.4 Nc1ccnc(O)n1 T4832 [0,0,0,0,0,1|2,0,1]=4 28 B8R1.4 O=c1cc[nH]c(=O)[nH]1 T0069 [0,0,0,0,0,1|2,0,0]=3 29 B8R1.4 O=c1cc[nH]c(=[Se])[nH]1 T19103 [0,0,0,0,0,1|2,0,0]=3 30 B8R1.4 Oc1cccc(I)c1 T21200 [0,0,0,0,0,1|3,0,0]=4 31 B8R1.4 Oc1cccc(O)n1 T4720 [0,0,0,0,0,1|2,0,1]=4 32 B8R1.4 Oc1ccnc(O)c1 T7963 [0,0,0,0,0,1|3,0,0]=4 33 B8R1.4 Sc1nccc(=O)[nH]1 T1310 [0,0,0,0,0,1|2,0,0]=3 34 B5R0.1 C/C=C/C(O)=O T5301 [1,0,1,0,0,0|2,0,0]=4 35 B5R0.1 ClC(Cl)=CC=C T31434 [1,0,1,0,0,0|2,0,0]=4 36 B5R0.3 C=CC(=O)C=C T31538 [1,0,1,0,0,0|1,0,1]=4 37 B5R1.1 c1cc[cH-]c1 T20786 [2,0,0,0,0,0|1,0,0]=3 38 B5R1.1 c1cn[nH]c1 T4842 [2,0,0,0,0,0|1,0,0]=3 39 B5R1.1 c1cnoc1 T7500 [2,0,0,0,0,0|1,0,1]=4 40 B7R0.4 C/C=C/C=C/C(O)=O T8019 [0,1,1,0,0,0|2,0,0]=4 41 B7R0.4 C/C=C/C=C/C([O-])=O T4807 [0,1,1,0,0,0|2,0,0]=4 42 B7R0.6 NC(=O)/C=C\C(O)=O T4905 [0,1,1,0,0,0|2,0,0]=4 43 B7R1.1 COc1ccoc1 TN2959 [1,1,0,0,0,0|2,0,0]=4 44 B7R1.4 Cn1ccnc1S T0840 [1,1,0,0,0,0|2,0,0]=4 45 B7R1.4 Cn1sccc1=O T19774 [1,1,0,0,0,0|2,0,0]=4 46 B7R1.4 Cn1sccc1=O T28029 [1,1,0,0,0,0|2,0,0]=4 47 B7R1.15 [O-]c1cc(=O)c1=O T13777 [0,1,0,0,1,0|2,0,0]=4 48 B9R1.1 CCc1ccc(O)cc1 T5883 [0,1,0,0,0,1|2,0,0]=4 49 B9R1.1 COc1ccc(F)cc1 T0528 [0,1,0,0,0,1|2,0,0]=4 50 B9R1.1 COc1ccc(O)cc1 T0501 [0,1,0,0,0,1|2,0,0]=4 51 B9R1.1 NCc1ccc(O)cc1 T21095 [0,1,0,0,0,1|2,0,0]=4 52 B9R1.1 OCc1ccc(O)cc1 T3752 [0,1,0,0,0,1|2,0,0]=4 53 B9R1.1 OCc1ccc(cn1)O T40502 [0,1,0,0,0,1|1,0,1]=4 54 B9R1.69 Cc1c[nH]c(=O)[nH]c1=O TWO2759 [0,1,0,0,0,1|2,0,0]=4 55 B9R1.69 Cc1c[nH]c(=O)nc1N T5270 [0,1,0,0,0,1|2,0,0]=4 56 B9R1.69 Cc1ccc(N)c(C)c1 T21114 [0,1,0,0,0,1|2,0,0]=4 57 B9R1.69 Cc1ccc(N)c(N)c1 T7988 [0,1,0,0,0,1|2,0,0]=4 58 B9R1.69 Cc1ccc(O)c(N)c1 T9441 [0,1,0,0,0,1|2,0,0]=4 59 B9R1.69 Cc1ccc(O)c(O)c1 T4779 [0,1,0,0,0,1|2,0,0]=4 60 B9R1.69 Cc1n[nH]c(=O)[nH]c1=O T8648 [0,1,0,0,0,1|2,0,0]=4 61 B9R1.69 Oc1cc(=O)[nH]cc1Cl T0987 [0,1,0,0,0,1|2,0,0]=4 62 B9R1.2 CCc1cccc(N)c1 T21169 [0,1,0,0,0,1|2,0,0]=4 63 B9R1.2 CCc1cccc(O)c1 T21170 [0,1,0,0,0,1|2,0,0]=4 64 B9R1.2 CNc1cccc(C)c1 T0557 [0,1,0,0,0,1|1,0,0]=3 65 B9R1.2 COc1cccc(Br)c1 T21218 [0,1,0,0,0,1|2,0,0]=4 66 B9R1.2 COc1cccc(C)c1 T21278 [0,1,0,0,0,1|1,0,0]=3 67 B9R1.2 COc1cccc(O)c1 T20294 [0,1,0,0,0,1|2,0,0]=4 68 B9R1.2 Cc1cccc(c1)[I]=O T32169 [0,1,0,0,0,1|2,0,0]=4 69 B9R1.2 ClCc1cccc(Cl)c1 T21091 [0,1,0,0,0,1|2,0,0]=4 70 B9R1.2 Fc1cccc(CCl)c1 T21179 [0,1,0,0,0,1|2,0,0]=4 71 B9R1.2 NCc1ccnc(Cl)c1 T7185 [0,1,0,0,0,1|2,0,0]=4 72 B9R1.2 OCc1cccc(I)c1 T21214 [0,1,0,0,0,1|2,0,0]=4 73 B9R1.2 OCc1cccc(O)c1 T4760 [0,1,0,0,0,1|2,0,0]=4 74 B9R1.2 ONc1ccnc(=O)[nH]1 T9463 [0,1,0,0,0,1|2,0,0]=4 75 B9R1.3 Cc1cccc(O)c1O T3742 [0,1,0,0,0,1|2,0,0]=4 76 B9R1.3 Cc1occc(=O)c1O T5545 [0,1,0,0,0,1|2,0,0]=4 77 B9R1.3 Cc1occc(=O)c1[O-] T27398 [0,1,0,0,0,1|2,0,0]=4 78 B9R1.34 Cc1cc(=O)[nH]c(=S)[nH]1 T0304 [0,1,0,0,0,1|1,0,0]=3 79 B9R1.34 Cc1cc(O)cc(O)c1 T3748 [0,1,0,0,0,1|2,0,0]=4 80 B9R1.21 OCc1ccc(C=O)o1 T2943 [0,2,0,0,0,0|1,0,1]=4 81 B9R1.22 Cc1cc(C#N)c(N)s1 T1376 [0,2,0,0,0,0|2,0,0]=4 82 B9R1.22 Cc1cc(C)c(C=O)[nH]1 T21347 [0,2,0,0,0,0|0,0,1]=3 83 B9R1.35 CC(=O)c1ccc(C)s1 T20602 [0,2,0,0,0,0|1,0,0]=3 84 B9R1.35 Cc1ncc([nH]1)[N+]([O-])=O T0638 [0,2,0,0,0,0|2,0,0]=4 85 B9R1.37 CC1OC(C)=C(O)C1=O T5547 [0,2,0,0,0,0|1,0,1]=4 86 B9R1.27 CCN1C(=O)C=CC1=O T3088 [0,2,0,0,0,0|2,0,0]=4 87 B7R1.3 Cc1ccccn1 T21323 [0,0,1,1,0,0|0,0,2]=4 88 B7R1.3 O=C1NCCC=C1 TN3081 [0,0,1,1,0,0|1,0,1]=4 89 B7R1.3 O=c1cccc[nH]1 T4805 [0,0,1,1,0,0|1,0,1]=4 90 B5R0.5 CC(=C)C(N)=O TN7113 [0,0,1,0,1,0|2,0,0]=4