0 B11R2.1 ClC1=CNC2=C1C=CC=C2 M29561 [0,0,0,0,0,0|3,0,0]=3 1 B11R2.1 Nn1nnc2ccccc21 M20548 [0,0,0,0,0,0|3,0,0]=3 2 B11R2.1 O=C1CCC2=CC=CC=C12 M16089 [0,0,0,0,0,0|2,0,1]=3 3 B11R2.1 Oc1noc2c1CCNC2 M26482 [0,0,0,0,0,0|1,0,3]=4 4 B11R2.1 [O-][n+]1onc2ccccc21 M21269 [0,0,0,0,0,0|3,0,1]=4 5 B10R2.7 C1=CC=C2NN=CC2=C1 M13828 [1,0,0,0,0,0|1,0,0]=2 6 B10R2.7 c1ccc2c(c1)CCO2 M22654 [1,0,0,0,0,0|1,0,1]=3 7 B12R2.1 O=Cc1coc2ccccc12 M21266 [0,1,0,0,0,0|1,0,1]=3 8 B12R2.1 OCC1=CNC2=C1C=CC=C2 M15686 [0,1,0,0,0,0|2,0,0]=3 9 B12R2.18 O=C1NC2=CC=CC=C2C1=O M19257 [0,1,0,0,0,0|2,0,1]=4 10 B12R2.612 ClC1=CNC2=C1C=CC(Br)=C2 M29563 [0,1,0,0,0,0|3,0,0]=4 11 B12R2.612 O=c1nsc2cc(F)ccc12 M20252 [0,1,0,0,0,0|0,1,2]=4 12 B12R2.612 OB1OCC2=CC(F)=CC=C12 M12647 [0,1,0,0,0,0|3,0,0]=4 13 B12R2.612 OB1OCc2cc(Cl)ccc21 M17372 [0,1,0,0,0,0|3,0,0]=4 14 B10R1.15 C=CC(O)c1ccccc1 M28378 [0,0,1,0,0,0|2,0,1]=4 15 B10R1.15 CNC(=O)c1ccccc1 M26316 [0,0,1,0,0,0|1,0,2]=4 16 B10R1.15 N#C[C@H](O)c1ccccc1 M23208 [0,0,1,0,0,0|2,0,1]=4 17 B10R1.15 NCC(O)c1ccccc1 M19713 [0,0,1,0,0,0|2,0,1]=4 18 B10R1.15 O=CC(=O)c1ccccc1 M28183 [0,0,1,0,0,0|1,0,2]=4 19 B10R1.15 OCC(O)C1=CC=CC=C1 M16691 [0,0,1,0,0,0|1,0,1]=3 20 B10R1.17 O=C\C=C\C1=CC=CC=C1 M17778 [0,0,1,0,0,0|2,0,1]=4 21 B10R1.17 O=C\C=C\C1=CC=CC=C1 M18016 [0,0,1,0,0,0|2,0,1]=4 22 B10R1.17 OCCCC1=CC=CC=C1 M19330 [0,0,1,0,0,0|2,0,1]=4 23 B10R1.17 OCCOC1=CC=CC=C1 M23407 [0,0,1,0,0,0|1,0,1]=3 24 B10R1.17 OC\C=C\C1=CC=CC=C1 M17777 [0,0,1,0,0,0|2,0,1]=4 25 B10R1.17 S=C=NCC1=CC=CC=C1 M15355 [0,0,1,0,0,0|1,1,1]=4 26 B10R1.20 COC1=CC=CC=C1CN M15618 [0,0,1,0,0,0|2,0,1]=4 27 B10R1.20 COc1ccccc1C=O M28053 [0,0,1,0,0,0|1,0,1]=3 28 B10R1.61 CC(=O)C1=CC=CC=C1O M17863 [0,0,1,0,0,0|1,0,1]=3 29 B10R1.61 CC(=O)c1ccccc1C M28091 [0,0,1,0,0,0|2,0,1]=4 30 B10R1.61 CC(C)C1=CC=CC=C1O M19501 [0,0,1,0,0,0|2,0,1]=4 31 B10R1.61 Cc1ccccc1C(=O)O M21382 [0,0,1,0,0,0|2,0,0]=3 32 B10R1.61 NC(=O)C1=CC=CC=C1O M15487 [0,0,1,0,0,0|0,0,2]=3 33 B10R1.61 Nc1ccccc1C(=O)O M19857 [0,0,1,0,0,0|2,0,0]=3 34 B10R1.61 O=C(O)C1=CC=CC=C1I M24907 [0,0,1,0,0,0|2,0,0]=3 35 B10R1.61 O=C(O)C1=CC=CC=C1O M15674 [0,0,1,0,0,0|1,0,0]=2 36 B10R1.61 O=C(O)C1=NC=CC=C1S M24253 [0,0,1,0,0,0|2,1,0]=4 37 B10R1.61 O=C(O)c1ncccc1O M20615 [0,0,1,0,0,0|2,0,0]=3 38 B10R1.61 O=C([O-])C1=CC=CC=C1O M14942 [0,0,1,0,0,0|1,0,1]=3 39 B12R2.24 O=C1C=CC2=CC=CC=C2O1 M16582 [0,0,0,0,0,1|2,0,1]=4 40 B12R2.24 O=C1CCC2=C(C=CC=C2)C1 M14885 [0,0,0,0,0,1|2,0,1]=4 41 B12R2.24 O=C1CCC2=CC=CC=C2O1 M17874 [0,0,0,0,0,1|2,0,1]=4 42 B12R2.24 OC1=CC=C2C=CC=CC2=C1 M11424 [0,0,0,0,0,1|2,0,0]=3 43 B12R2.24 Oc1cnc2ccccc2n1 M28967 [0,0,0,0,0,1|2,0,0]=3 44 B12R2.1081 FC1=CC=CC2=CC=CC=C12 M14046 [0,0,0,0,0,1|3,0,0]=4 45 B12R2.1081 O=C1N=CNC2=CC=CC=C12 M18645 [0,0,0,0,0,1|1,0,1]=3 46 B12R2.1081 OC1=C2N=CC=CC2=CC=C1 M12044 [0,0,0,0,0,1|3,0,0]=4 47 B12R2.1081 O[C@H]1CCCC2=C1C=CC=C2 M27210 [0,0,0,0,0,1|2,0,1]=4 48 B12R2.1081 Oc1cccc2ccccc12 M26015 [0,0,0,0,0,1|2,0,0]=3 49 B12R2.1081 Oc1cccc2cccnc12 M21133 [0,0,0,0,0,1|3,0,0]=4 50 B12R2.1081 Oc1ccnc2ccccc12 M18890 [0,0,0,0,0,1|2,0,0]=3 51 B9R1.6 CC(=O)c1ccccc1 M20888 [1,0,1,0,0,0|1,0,1]=4 52 B9R1.6 C[C@H](O)c1ccccc1 M19564 [1,0,1,0,0,0|1,0,1]=4 53 B9R1.6 N=C(N)c1ccccc1 M21570 [1,0,1,0,0,0|1,0,0]=3 54 B9R1.6 NC(=O)C1=CC=CC=C1 M18793 [1,0,1,0,0,0|0,0,2]=4 55 B9R1.6 O=C(O)C1=CC=CC=C1 M15503 [1,0,1,0,0,0|0,0,1]=3 56 B9R1.6 O=C(O)C1=CC=CN=C1 M15214 [1,0,1,0,0,0|1,0,1]=4 57 B9R1.6 O=C(O)c1ccccn1 M19678 [1,0,1,0,0,0|1,0,1]=4 58 B9R1.6 O=C(O)c1ccncc1 M22651 [1,0,1,0,0,0|1,0,1]=4 59 B9R1.6 O=C([O-])c1ccccc1 M21192 [1,0,1,0,0,0|0,0,2]=4 60 B9R1.6 O=[PH](O)c1ccccc1 M27267 [1,0,1,0,0,0|1,0,1]=4 61 B9R1.6 OB(O)c1ccccc1 M27962 [1,0,1,0,0,0|1,0,0]=3 62 B9R1.8 CCOC1=CC=CC=C1 M23245 [1,0,1,0,0,0|1,0,1]=4 63 B9R1.8 O=CCC1=CC=CC=C1 M17893 [1,0,1,0,0,0|1,0,1]=4 64 B9R1.8 OCCC1=CC=CC=C1 M15237 [1,0,1,0,0,0|1,0,1]=4 65 B9R1.8 O\N=C\c1ccccc1 M27255 [1,0,1,0,0,0|0,0,0]=2 66 B9R1.15 COC1=CC=CC=C1O M16473 [1,0,1,0,0,0|1,0,0]=3 67 B9R1.15 NCc1ccccc1O M28366 [1,0,1,0,0,0|0,0,2]=4 68 B9R1.15 OCc1ccccc1O M16468 [1,0,1,0,0,0|0,0,1]=3 69 B11R1.36 C=C(C(=O)O)C1=CC=CC=C1 M14651 [0,1,1,0,0,0|2,0,0]=4 70 B11R1.36 O=C(O)C(=O)c1ccccc1 M21366 [0,1,1,0,0,0|1,0,1]=4 71 B11R1.36 O=C(O)C(O)C1=CC=CC=C1 M18892 [0,1,1,0,0,0|1,0,1]=4 72 B11R1.36 O=C(O)C(O)c1ccccc1 M19671 [0,1,1,0,0,0|1,0,1]=4 73 B11R1.91 CC(=O)COc1ccccc1 M27826 [0,1,1,0,0,0|1,0,1]=4 74 B11R1.91 O=C(O)CCc1ccccc1 M18665 [0,1,1,0,0,0|2,0,0]=4 75 B11R1.91 O=C(O)\C=C\c1ccccc1 M17997 [0,1,1,0,0,0|2,0,0]=4 76 B11R1.91 O=C(O)\C=C\c1ccccc1 M20349 [0,1,1,0,0,0|2,0,0]=4 77 B11R1.53 COc1ccccc1C(=O)O M20594 [0,1,1,0,0,0|1,0,0]=3 78 B11R1.53 O=C(O)c1ccccc1CO M28090 [0,1,1,0,0,0|2,0,0]=4 79 B11R1.156 NC1=C(C(=O)O)C(F)=CC=C1 M14483 [0,1,1,0,0,0|2,0,0]=4 80 B11R1.156 O=C(O)c1c(O)cccc1O M20573 [0,1,1,0,0,0|1,0,0]=3 81 B11R1.159 CC1=C(O)C(C(=O)O)=CC=C1 M16090 [0,1,1,0,0,0|1,0,0]=3 82 B11R1.159 Nc1c(O)cccc1C(=O)O M19626 [0,1,1,0,0,0|2,0,0]=4 83 B11R1.159 O=C(O)c1cccc(O)c1O M19589 [0,1,1,0,0,0|1,0,0]=3 84 B11R1.166 CC(=O)C1=C(O)C=C(O)C=C1 M19368 [0,1,1,0,0,0|1,0,1]=4 85 B11R1.166 CC(=O)c1ccc(C)cc1O M22656 [0,1,1,0,0,0|1,0,1]=4 86 B11R1.166 Cc1ccc(C(=O)O)c(O)c1 M27523 [0,1,1,0,0,0|1,0,0]=3 87 B11R1.166 NC1=CC(O)=C(C(=O)O)C=C1 M13213 [0,1,1,0,0,0|1,0,0]=3 88 B11R1.166 NC1=CC(O)=C(C(=O)[O-])C=C1 M15241 [0,1,1,0,0,0|1,0,1]=4 89 B11R1.166 NC1=CC=C(C(=O)O)C(O)=C1 M15490 [0,1,1,0,0,0|1,0,0]=3 90 B11R1.166 O=C(O)C1=C(O)C=C(Cl)C=C1 M14758 [0,1,1,0,0,0|1,0,0]=3 91 B11R1.166 O=C(O)c1ccc(O)cc1O M20617 [0,1,1,0,0,0|1,0,0]=3 92 B11R1.167 CC(=O)C1=C(O)C=CC(O)=C1 M18642 [0,1,1,0,0,0|1,0,1]=4 93 B11R1.167 NC1=C(C(=O)O)C=C(Cl)C=C1 M15403 [0,1,1,0,0,0|2,0,0]=4 94 B11R1.167 NC1=CC=C(O)C(C(=O)O)=C1 M16448 [0,1,1,0,0,0|1,0,0]=3 95 B11R1.167 O=C(O)c1cc(O)ccc1O M18643 [0,1,1,0,0,0|1,0,0]=3 96 B11R2.36 Oc1ccc2c(c1)OCO2 M18752 [1,1,0,0,0,0|2,0,0]=4 97 B13R2.32 O=C1C2=CC=CC=C2N=NN1O M22874 [0,1,0,0,0,1|2,0,0]=4 98 B13R2.57 COC1=CC2=CC=CC=C2C=C1 M16659 [0,1,0,0,0,1|2,0,0]=4 99 B13R2.155 Oc1ccc2ccc(O)nc2c1 M27524 [0,1,0,0,0,1|2,0,0]=4 100 B13R2.328 Oc1cc(O)c2ccccc2c1 M23480 [0,1,0,0,0,1|2,0,0]=4 101 B13R2.369 O=C1Oc2ccccc2C=C1O M21324 [0,1,0,0,0,1|1,0,0]=3 102 B13R2.3683 Oc1ccc2cc(Br)ccc2c1 M28682 [0,1,0,0,0,1|2,0,0]=4 103 B13R2.5179 Oc1cnc2c(O)cccc2c1 M27991 [0,1,0,0,0,1|2,0,0]=4 104 B13R2.342 Nc1cccc2c(O)nccc12 M28409 [0,1,0,0,0,1|1,0,0]=3 105 B13R2.1613 NNC1=NN=CC2=CC=CC=C21 M13960 [0,1,0,0,0,1|2,0,0]=4 106 B13R2.2136 NCC1=NNC2=CC=C(Cl)C=C21 M27532 [0,2,0,0,0,0|2,0,0]=4 107 B11R1.86 O=C(O)Cc1ccccc1O M20039 [0,0,1,0,0,1|1,0,0]=3