0 B9R1.41 CC(=O)c1occc1O T32217 [0,0,0,0,0,0|3,0,0]=3 1 B8R1.7 CC(=O)[c-]1cccc1 T20583 [1,0,0,0,0,0|1,0,1]=3 2 B8R1.7 CC(=O)c1cccs1 T29331 [1,0,0,0,0,0|1,0,0]=2 3 B8R1.7 CC(=O)c1nccs1 T8042 [1,0,0,0,0,0|1,0,1]=3 4 B8R1.7 OC(=O)c1cc[nH]n1 T7842 [1,0,0,0,0,0|2,0,1]=4 5 B8R1.7 OC(=O)c1ccc[nH]1 T4716 [1,0,0,0,0,0|1,0,0]=2 6 B8R1.7 OC(=O)c1ccco1 T5544 [1,0,0,0,0,0|2,0,0]=3 7 B8R1.7 OC(=O)c1ccoc1 T5277 [1,0,0,0,0,0|3,0,0]=4 8 B8R1.11 CSc1nccn1C T8612 [1,0,0,0,0,0|2,0,0]=3 9 B10R1.59 CC(=O)c1cc(C)oc1C T20546 [0,1,0,0,0,0|2,0,0]=3 10 B10R1.194 Cc1ncc(n1C)[N+]([O-])=O T0874 [0,1,0,0,0,0|3,0,0]=4 11 B10R1.61 CC(=O)c1ccccc1C T36788 [0,0,0,0,0,1|1,0,0]=2 12 B10R1.61 CC(=O)c1ccccc1Cl T20449 [0,0,0,0,0,1|2,0,0]=3 13 B10R1.61 CC(=O)c1ccccc1O TCS1856 [0,0,0,0,0,1|2,0,0]=3 14 B10R1.61 Cc1ccccc1C(O)=O T8068 [0,0,0,0,0,1|2,0,0]=3 15 B10R1.61 NC(=O)c1ccccc1O T0004 [0,0,0,0,0,1|3,0,0]=4 16 B10R1.61 OC(=O)c1ccccc1I T20881 [0,0,0,0,0,1|3,0,0]=4 17 B10R1.61 OC(=O)c1ccccc1O T0649 [0,0,0,0,0,1|3,0,0]=4 18 B10R1.61 OC(=O)c1ccccc1O T27597 [0,0,0,0,0,1|3,0,0]=4 19 B10R1.61 OC(=O)c1ncccc1O T5986 [0,0,0,0,0,1|3,0,0]=4 20 B10R1.61 OC(=O)c1ncccc1S T12929 [0,0,0,0,0,1|3,0,0]=4 21 B10R1.61 Oc1ccccc1C([O-])=O T0335 [0,0,0,0,0,1|3,0,0]=4 22 B10R1.61 Oc1ccccc1C([O-])=O T20668 [0,0,0,0,0,1|3,0,0]=4 23 B10R1.64 Cn1cncc1CC(O)=O T13819 [0,0,0,0,0,1|2,0,0]=3 24 B10R1.64 Cn1cncc1CC(O)=O T13820 [0,0,0,0,0,1|2,0,0]=3 25 B10R1.113 CC(=C)c1cccc(C)c1 T33400 [0,0,0,0,0,1|2,0,0]=3 26 B10R1.113 CC(=O)c1cccc(O)c1 T20389 [0,0,0,0,0,1|2,0,0]=3 27 B10R1.113 CC(C)c1cccc(C)c1 TN6950 [0,0,0,0,0,1|2,0,1]=4 28 B10R1.113 CN(C)c1cccc(C)c1 T21088 [0,0,0,0,0,1|3,0,0]=4 29 B10R1.113 CN1CC(C(O)=O)=CCC1 TN1398 [0,0,0,0,0,1|1,0,2]=4 30 B10R1.113 CN1CCC=C(C1)C(O)=O T5799 [0,0,0,0,0,1|1,0,2]=4 31 B10R1.113 C[n+]1cccc(c1)C(N)=O T4853 [0,0,0,0,0,1|1,0,1]=3 32 B10R1.113 C[n+]1cccc(c1)C(O)=O T2927 [0,0,0,0,0,1|1,0,1]=3 33 B10R1.113 C[n+]1cccc(c1)C([O-])=O T2887 [0,0,0,0,0,1|1,0,1]=3 34 B10R1.113 Cc1cccc(c1)C(Cl)=O T7850 [0,0,0,0,0,1|2,0,0]=3 35 B10R1.113 Fc1cccc(c1)C(Cl)=O T21186 [0,0,0,0,0,1|3,0,0]=4 36 B10R1.113 NC(=O)c1ccc[n+]([O-])c1 T0617 [0,0,0,0,0,1|2,0,1]=4 37 B10R1.113 NC(=O)c1cccc(F)c1 T21178 [0,0,0,0,0,1|3,0,0]=4 38 B10R1.113 NC(=O)c1cccc(I)c1 T21211 [0,0,0,0,0,1|3,0,0]=4 39 B10R1.113 NC(=O)c1cccc(N)c1 T6329 [0,0,0,0,0,1|3,0,0]=4 40 B10R1.113 NC1CC(=CC=C1)C(O)=O T24080 [0,0,0,0,0,1|3,0,0]=4 41 B10R1.113 OC(=O)c1ccc[n+]([O-])c1 T0067 [0,0,0,0,0,1|2,0,1]=4 42 B10R1.113 OC(=O)c1cccc(O)c1 T4840 [0,0,0,0,0,1|3,0,0]=4 43 B10R1.113 Oc1cccc(c1)C([O-])=O T21204 [0,0,0,0,0,1|3,0,0]=4 44 B10R1.113 [O-]C(=O)c1cccc(I)c1 T30402 [0,0,0,0,0,1|3,0,0]=4 45 B7R0.4 C/C=C/C=C/C(O)=O T8019 [1,0,1,0,0,0|1,0,0]=3 46 B7R0.4 C/C=C/C=C/C([O-])=O T4807 [1,0,1,0,0,0|1,0,0]=3 47 B7R1.4 Cn1ccnc1S T0840 [2,0,0,0,0,0|1,1,0]=4 48 B7R1.4 Cn1sccc1=O T19774 [2,0,0,0,0,0|1,0,0]=3 49 B7R1.4 Cn1sccc1=O T28029 [2,0,0,0,0,0|1,0,0]=3 50 B9R0.1 C\C(C)=C/C=C/C(C)=C/C T20298 [0,1,1,0,0,0|2,0,0]=4 51 B9R0.2 C/C=C/C=C/C=C/C(O)=O T33059 [0,1,1,0,0,0|2,0,0]=4 52 B9R1.11 COC(=O)c1ccco1 T8022 [1,1,0,0,0,0|1,0,0]=3 53 B9R1.35 CC(=O)c1ccc(C)s1 T20602 [1,1,0,0,0,0|1,0,0]=3 54 B9R1.22 Cc1cc(C)c(C=O)[nH]1 T21347 [1,1,0,0,0,0|2,0,0]=4 55 B9R1.33 Cn1cncc1CCN T4940 [1,1,0,0,0,0|1,0,1]=4 56 B11R1.53 COc1ccccc1C(O)=O T5874 [0,1,0,0,0,1|2,0,0]=4 57 B11R1.53 OCc1ccccc1C(O)=O T36787 [0,1,0,0,0,1|2,0,0]=4 58 B11R1.166 CC(=O)c1ccc(C)cc1O Fr14298 [0,1,0,0,0,1|2,0,0]=4 59 B11R1.166 CC(=O)c1ccc(O)cc1O T3751 [0,1,0,0,0,1|2,0,0]=4 60 B11R1.167 CC(=O)c1cc(O)ccc1O TCS2170 [0,1,0,0,0,1|2,0,0]=4 61 B11R1.222 CCC(=O)c1ccccc1O T20371 [0,1,0,0,0,1|2,0,0]=4 62 B11R1.222 COC(=O)c1ccccc1N TN1925 [0,1,0,0,0,1|2,0,0]=4 63 B11R1.222 COC(=O)c1ccccc1O T0399 [0,1,0,0,0,1|2,0,0]=4 64 B11R1.21 CC(=O)c1ccc(O)c(O)c1 T3734 [0,1,0,0,0,1|2,0,0]=4 65 B11R1.21 Cc1cc(ccc1O)C(O)=O T5298 [0,1,0,0,0,1|2,0,0]=4 66 B11R1.21 Cc1ccc(cc1C)C(O)=O T19115 [0,1,0,0,0,1|2,0,0]=4 67 B11R1.21 Cn1cc(ccc1=O)C(N)=O T8150 [0,1,0,0,0,1|1,0,0]=3 68 B11R1.21 Cn1cc(ccc1=O)C(O)=O T6981 [0,1,0,0,0,1|1,0,0]=3 69 B11R1.23 COC(=O)C1=CCCN(C)C1 T2198 [0,1,0,0,0,1|0,0,2]=4 70 B11R1.23 COC(=O)c1cccc(O)c1 T33331 [0,1,0,0,0,1|2,0,0]=4 71 B11R1.23 COC(=O)c1cncc(C)c1 T0548 [0,1,0,0,0,1|2,0,0]=4 72 B11R1.266 COc1cccc(c1)C(N)=O T7439 [0,1,0,0,0,1|2,0,0]=4 73 B11R1.266 COc1cccc(c1)C(O)=O T5982 [0,1,0,0,0,1|2,0,0]=4 74 B9R1.2 CNc1cccc(C)c1 T0557 [0,0,1,1,0,0|1,0,0]=3 75 B9R1.2 COc1cccc(C)c1 T21278 [0,0,1,1,0,0|2,0,0]=4 76 B9R1.6 CC(=O)c1ccccc1 T7446 [0,0,1,1,0,0|1,0,1]=4 77 B11R2.1 O=C1CCc2ccccc12 T0564 [0,0,0,1,0,1|1,0,0]=3 78 B11R1.157 CC(=O)Nc1cccc(C)c1 T21117 [0,0,0,0,0,2|1,0,0]=3 79 B11R1.157 CC(=O)Nc1cccc(O)c1 T0914 [0,0,0,0,0,2|2,0,0]=4 80 B11R1.157 CC(=O)Oc1cccc(O)c1 T0339 [0,0,0,0,0,2|2,0,0]=4 81 B11R1.157 Cc1cccc(CC(O)=O)c1 T19409 [0,0,0,0,0,2|2,0,0]=4