0 B9R1.8 c1ccc(cc1)C#N=O jmc047 [1,0,0,0,0,0|1,0,1]=3 1 B9R1.8 c1ccc(cc1)\C=N\N un308 [1,0,0,0,0,0|2,0,1]=4 2 B11R1.20 CC(=O)N=C1C=CC(=O)C=C1 tj007 [0,1,0,0,0,0|2,0,0]=3 3 B11R1.20 CC(=O)Oc1ccc(=O)[nH]c1 f011fp2 [0,1,0,0,0,0|3,0,0]=4 4 B11R1.20 c1cc(ccc1C[N+](=O)[O-])Cl jmc036 [0,1,0,0,0,0|1,0,1]=3 5 B11R1.20 c1cn(ccc1=O)CC(=O)O ct443 [0,1,0,0,0,0|1,0,0]=2 6 B11R1.36 C=C(c1ccccc1)C(=O)O f066 [0,1,0,0,0,0|0,0,1]=2 7 B11R1.36 CC(c1ccccc1)C(=O)N jmc043 [0,1,0,0,0,0|1,0,0]=2 8 B11R1.40 C=CC(Cc1ccccc1)O jmc125 [0,1,0,0,0,0|1,0,1]=3 9 B11R1.86 CC(=O)Nc1c(cccn1)Cl cdp036fp8 [0,1,0,0,0,0|3,0,0]=4 10 B11R1.157 CC(=O)Nc1cc(ccn1)Br cdp131fp12 [0,1,0,0,0,0|3,0,0]=4 11 B11R1.157 CC(=O)Nc1cc(ccn1)Cl cdp104fp1 [0,1,0,0,0,0|3,0,0]=4 12 B11R1.157 CC(=O)Nc1cccc(n1)O cdp194fp7 [0,1,0,0,0,0|3,0,0]=4 13 B11R1.157 c1cnc(cc1Cl)NC(=O)N cdp112fp23 [0,1,0,0,0,0|3,0,0]=4 14 B11R1.509 c1ccc(cc1)OS(=O)(=O)N jmc011 [0,1,0,0,0,0|2,0,1]=4 15 B11R2.10 Cc1cc2ccncc2o1 f002fp4 [0,0,0,1,0,0|2,0,1]=4 16 B9R1.6 B(c1ccccn1)(O)O un097 [0,0,0,0,1,0|2,0,1]=4 17 B9R1.6 CS(=O)c1ccccn1 ct006vp1fp4 [0,0,0,0,1,0|3,0,0]=4 18 B9R1.6 CS(=O)c1ccncc1 bio026 [0,0,0,0,1,0|3,0,0]=4 19 B9R1.6 c1cc(nnc1)C(=O)O a065 [0,0,0,0,1,0|2,0,0]=3 20 B8R1.2 c1cc(cnc1)CI cic018 [2,0,0,0,0,0|2,0,0]=4 21 B8R1.2 c1cc(nnc1)CO a065vp [2,0,0,0,0,0|2,0,0]=4 22 B8R1.2 c1ccc(cc1)CI a245 [2,0,0,0,0,0|1,0,0]=3 23 B8R1.2 c1cncnc1C=O a249 [2,0,0,0,0,0|2,0,0]=4 24 B10R1.1 Cc1ccc(cn1)CC=C cdp145fp3 [1,1,0,0,0,0|2,0,0]=4 25 B10R1.1 c1cc(ccc1C#N=O)Cl jmc048 [1,1,0,0,0,0|1,0,1]=4 26 B10R1.10 c1cc(cc(c1)Cl)\C=N\O jmc046 [1,1,0,0,0,0|1,0,1]=4 27 B10R1.15 c1cc(cnc1)C(=O)C=O wh081de2 [1,1,0,0,0,0|1,0,1]=4 28 B10R1.15 c1ccnc(c1)C(=O)C=O wh081de3 [1,1,0,0,0,0|1,0,1]=4 29 B10R1.15 c1cnccc1C(=O)C=O wh081de8 [1,1,0,0,0,0|1,0,1]=4 30 B10R1.17 c1ccc(cc1)C\C=N\O ab004 [1,1,0,0,0,0|0,0,0]=2 31 B10R1.13 Cc1ccc(nc1)C(=O)N cdp147fp1 [0,1,0,0,1,0|2,0,0]=4 32 B10R1.13 Cc1ccc(nc1)C(=O)O cdp147 [0,1,0,0,1,0|1,0,0]=3 33 B10R1.13 c1c[n+](ccc1C(=O)O)[O-] un178 [0,1,0,0,1,0|1,0,0]=3 34 B10R1.13 c1cc(ncc1C(=O)O)Br ct055 [0,1,0,0,1,0|1,0,0]=3 35 B10R1.13 c1cc(ncc1C(=O)O)F cdp137 [0,1,0,0,1,0|1,0,0]=3 36 B10R1.13 c1cc(ncc1C(=O)O)I un202 [0,1,0,0,1,0|1,0,0]=3 37 B10R1.13 c1cc(ncc1Cl)C(=O)N cdp104vp1de13 [0,1,0,0,1,0|2,0,0]=4 38 B10R1.13 c1cc(ncc1F)C(=O)N cdp187fp8 [0,1,0,0,1,0|2,0,0]=4 39 B10R1.13 c1cc(ncc1F)C(=O)O cdp187 [0,1,0,0,1,0|1,0,0]=3 40 B10R1.13 c1cc(ncc1I)C(=O)O cdp165de1 [0,1,0,0,1,0|1,0,0]=3 41 B10R1.13 c1cc(ncc1N)C(=O)O ct083 [0,1,0,0,1,0|1,0,0]=3 42 B10R1.13 c1cc(ncc1O)C(=O)O ct074 [0,1,0,0,1,0|1,0,0]=3 43 B10R1.13 c1cc(ncc1S)C(=O)O cdp157de3 [0,1,0,0,1,0|1,0,0]=3 44 B10R1.28 c1cnccc1S(=O)(=O)O a137 [0,1,0,0,1,0|2,0,0]=4 45 B10R1.61 CC(=O)c1c(cccn1)Cl cdp027vp1fp1 [0,1,0,0,1,0|2,0,0]=4 46 B10R1.61 Cc1c(cccn1)C(=O)O cdp048 [0,1,0,0,1,0|1,0,0]=3 47 B10R1.61 Cc1cnccc1C(=O)C cdp263fp2 [0,1,0,0,1,0|2,0,0]=4 48 B10R1.61 Cc1cnccc1C(=O)N cin074 [0,1,0,0,1,0|2,0,0]=4 49 B10R1.61 Cc1cnccc1C(=O)O cdp263 [0,1,0,0,1,0|1,0,0]=3 50 B10R1.61 c1cc(c(nc1)C(=O)N)Cl cdp104vp1de8 [0,1,0,0,1,0|2,0,0]=4 51 B10R1.61 c1cc(c(nc1)C(=O)N)F cdp006fp1 [0,1,0,0,1,0|2,0,0]=4 52 B10R1.61 c1cc(c(nc1)C(=O)O)Br cdp045 [0,1,0,0,1,0|1,0,0]=3 53 B10R1.61 c1cc(c(nc1)C(=O)O)Cl cdp027 [0,1,0,0,1,0|1,0,0]=3 54 B10R1.61 c1cc(c(nc1)C(=O)O)F cdp006 [0,1,0,0,1,0|1,0,0]=3 55 B10R1.61 c1cc(c(nc1)C(=O)O)N ct255 [0,1,0,0,1,0|1,0,0]=3 56 B10R1.61 c1cc(c(nc1)C(=O)O)S cdp157de1 [0,1,0,0,1,0|1,0,0]=3 57 B10R1.61 c1cc(c(nc1)F)C(=O)O cdp072 [0,1,0,0,1,0|1,0,0]=3 58 B10R1.61 c1cc(c(nc1)I)C(=O)O un202de1 [0,1,0,0,1,0|1,0,0]=3 59 B10R1.61 c1cncc(c1C(=O)N)Br ct051fp1 [0,1,0,0,1,0|2,0,0]=4 60 B10R1.61 c1cncc(c1C(=O)N)Cl cdp104vp1de12 [0,1,0,0,1,0|2,0,0]=4 61 B10R1.61 c1cncc(c1C(=O)O)Br ct051 [0,1,0,0,1,0|1,0,0]=3 62 B10R1.61 c1cncc(c1C(=O)O)F cdp252 [0,1,0,0,1,0|1,0,0]=3 63 B10R1.61 c1cncc(c1C(=O)O)N f002a [0,1,0,0,1,0|1,0,0]=3 64 B10R1.61 c1cncc(c1C(=O)O)O f002 [0,1,0,0,1,0|1,0,0]=3 65 B10R1.61 c1cncc(c1C(=O)O)S cdp157de8 [0,1,0,0,1,0|1,0,0]=3 66 B10R1.61 c1cncc(c1Cl)C(=O)N cdp104vp1de10 [0,1,0,0,1,0|2,0,0]=4 67 B10R1.61 c1cncc(c1I)C(=O)O ct438 [0,1,0,0,1,0|1,0,0]=3 68 B10R1.61 c1cncc(c1N)C(=O)O cdp268 [0,1,0,0,1,0|1,0,0]=3 69 B10R1.61 c1cncc(c1O)C(=O)O ct342 [0,1,0,0,1,0|1,0,0]=3 70 B10R1.61 c1cncc(c1S)C(=O)O cdp157de5 [0,1,0,0,1,0|1,0,0]=3 71 B10R1.113 C1C(C=CC=C1C(=O)O)N tj021 [0,1,0,0,1,0|0,0,2]=4 72 B10R1.113 CC(=O)c1cc(ccn1)Br cdp113fp9 [0,1,0,0,1,0|2,0,0]=4 73 B10R1.113 Cc1cc(ccn1)C(=O)N cdp082fp3 [0,1,0,0,1,0|2,0,0]=4 74 B10R1.113 Cc1cc(ccn1)C(=O)O cdp082 [0,1,0,0,1,0|1,0,0]=3 75 B10R1.113 Cc1cc(cnc1)C(=O)N cdp225de1 [0,1,0,0,1,0|2,0,0]=4 76 B10R1.113 Cc1cc(cnc1)C(=O)O cdp225 [0,1,0,0,1,0|1,0,0]=3 77 B10R1.113 Cc1ccnc(c1)C(=O)N cdp081fp3 [0,1,0,0,1,0|2,0,0]=4 78 B10R1.113 Cc1ccnc(c1)C(=O)O cdp081 [0,1,0,0,1,0|1,0,0]=3 79 B10R1.113 c1c(cncc1Br)C(=O)O cdp240vp1 [0,1,0,0,1,0|1,0,0]=3 80 B10R1.113 c1c(cncc1Cl)C(=O)N cdp104vp1de11 [0,1,0,0,1,0|2,0,0]=4 81 B10R1.113 c1c(cncc1Cl)C(=O)O ct036 [0,1,0,0,1,0|1,0,0]=3 82 B10R1.113 c1c(cncc1F)C(=O)N cdp221fp3 [0,1,0,0,1,0|2,0,0]=4 83 B10R1.113 c1c(cncc1I)C(=O)O cdp240fp1 [0,1,0,0,1,0|1,0,0]=3 84 B10R1.113 c1c(cncc1N)C(=O)N cdp240fp2 [0,1,0,0,1,0|2,0,0]=4 85 B10R1.113 c1c(cncc1N)C(=O)O cdp240 [0,1,0,0,1,0|1,0,0]=3 86 B10R1.113 c1c(cncc1S)C(=O)O cdp157de6 [0,1,0,0,1,0|1,0,0]=3 87 B10R1.113 c1cc(nc(c1)Br)C(=O)O cdp202 [0,1,0,0,1,0|1,0,0]=3 88 B10R1.113 c1cc(nc(c1)Cl)C(=O)N cdp104vp1de9 [0,1,0,0,1,0|2,0,0]=4 89 B10R1.113 c1cc(nc(c1)F)C(=O)O cdp191 [0,1,0,0,1,0|1,0,0]=3 90 B10R1.113 c1cc(nc(c1)S)C(=O)O cdp157de4 [0,1,0,0,1,0|1,0,0]=3 91 B10R1.113 c1cnc(cc1Br)C(=O)N cdp113fp7 [0,1,0,0,1,0|2,0,0]=4 92 B10R1.113 c1cnc(cc1Br)C(=O)O cdp113 [0,1,0,0,1,0|1,0,0]=3 93 B10R1.113 c1cnc(cc1C(=O)O)Br cdp128 [0,1,0,0,1,0|1,0,0]=3 94 B10R1.113 c1cnc(cc1C(=O)O)F cdp073 [0,1,0,0,1,0|1,0,0]=3 95 B10R1.113 c1cnc(cc1C(=O)O)N cdp088 [0,1,0,0,1,0|1,0,0]=3 96 B10R1.113 c1cnc(cc1C(=O)O)S cdp157de7 [0,1,0,0,1,0|1,0,0]=3 97 B10R1.113 c1cnc(cc1Cl)C(=O)N cdp104vp1 [0,1,0,0,1,0|2,0,0]=4 98 B10R1.113 c1cnc(cc1Cl)C(=O)O cdp085 [0,1,0,0,1,0|1,0,0]=3 99 B10R1.113 c1cnc(cc1F)C(=O)O un200 [0,1,0,0,1,0|1,0,0]=3 100 B10R1.113 c1cnc(cc1O)C(=O)O cdp108 [0,1,0,0,1,0|1,0,0]=3 101 B10R1.113 c1cnc(cc1S)C(=O)O cdp157de2 [0,1,0,0,1,0|1,0,0]=3 102 B10R1.23 c1cocc1C(=O)C(=O)O f004 [0,1,0,0,1,0|1,0,1]=4 103 B12R1.107 CC(=O)CC(=O)c1ccccn1 tv014de1 [0,1,0,0,0,1|2,0,0]=4 104 B12R1.107 CC(=O)CC(=O)c1cccnc1 tv014de2 [0,1,0,0,0,1|2,0,0]=4 105 B12R1.107 CC(=O)CC(=O)c1ccncc1 tv014 [0,1,0,0,0,1|2,0,0]=4 106 B12R1.125 c1ccc(c(c1)OCC(=O)O)I jmc034 [0,1,0,0,0,1|0,0,0]=2 107 B12R1.106 c1cc(ccc1N)OP(=O)(O)O ab025 [0,2,0,0,0,0|2,0,0]=4 108 B12R1.233 Cc1cc(=O)ccn1CC(=O)O cdp100fp6 [0,2,0,0,0,0|1,0,0]=3 109 B12R1.233 c1c(c(cnc1Cl)CC(=O)O)Cl ct010fp4 [0,2,0,0,0,0|1,0,0]=3 110 B12R1.32 c1ccc(cc1)NC(=O)CCCl ct123 [0,2,0,0,0,0|2,0,0]=4 111 B12R1.371 COC(=O)Cc1ccncc1Br ct051vp1fp5 [0,2,0,0,0,0|1,0,0]=3 112 B12R1.75 c1ccc(c(c1)CC(=O)O)C#N ct139 [0,2,0,0,0,0|0,0,0]=2 113 B10R2.7 c1cncc2c1cco2 f002fp3 [1,0,0,1,0,0|1,0,1]=4 114 B12R2.24 c1cc(=O)oc2c1ccnc2 f002fp1fp2 [0,0,0,1,0,1|1,0,1]=4 115 B12R2.24 c1ccc2c(c1)cc(cn2)O a084 [0,0,0,1,0,1|1,0,1]=4 116 B12R2.606 Cc1cc2cc(ccc2o1)N a180 [0,1,0,1,0,0|1,0,1]=4 117 B12R2.32 COc1[nH]c2ccccc2n1 wh088 [0,1,0,1,0,0|2,0,0]=4 118 B12R2.32 c1ccc2c(c1)cc(o2)C#N a166 [0,1,0,1,0,0|1,0,1]=4 119 B8R1.7 CC(=O)c1ccoc1 f001 [0,0,0,0,2,0|2,0,0]=4 120 B8R1.7 c1c[nH]nc1C(=O)O a078 [0,0,0,0,2,0|2,0,0]=4 121 B8R1.7 c1csc(n1)C(=O)O a079 [0,0,0,0,2,0|2,0,0]=4 122 B12R1.252 CC(=O)O\C=C\c1ccccc1 tox015 [0,0,0,0,0,2|1,0,1]=4