0 B10R1.4 CCCc1ccncc1O cdp254de8 [0,0,0,0,0,0|3,0,0]=3 1 B10R1.4 CCNc1cnccc1C ct051vp1fp2de2 [0,0,0,0,0,0|4,0,0]=4 2 B10R1.4 CCOc1c(cccn1)C a007de1de11 [0,0,0,0,0,0|4,0,0]=4 3 B10R1.4 CCOc1c(cccn1)Cl cin105vpfp2 [0,0,0,0,0,0|3,0,0]=3 4 B10R1.4 CCOc1c(cccn1)N a007de1de3 [0,0,0,0,0,0|4,0,0]=4 5 B10R1.4 CCOc1cccnc1Br ct091de1 [0,0,0,0,0,0|3,1,0]=4 6 B10R1.4 CCOc1cccnc1C rp328 [0,0,0,0,0,0|4,0,0]=4 7 B10R1.4 CCOc1cccnc1N rp140 [0,0,0,0,0,0|4,0,0]=4 8 B10R1.4 CCOc1ccncc1Br ct091de6 [0,0,0,0,0,0|3,1,0]=4 9 B10R1.4 CCOc1ccncc1C ct091de2de5 [0,0,0,0,0,0|4,0,0]=4 10 B10R1.4 CCOc1ccncc1Cl ct091de2de7 [0,0,0,0,0,0|3,0,0]=3 11 B10R1.4 CCOc1ccncc1F ct091de2de6 [0,0,0,0,0,0|3,1,0]=4 12 B10R1.4 CCOc1cnccc1Br ct091de7 [0,0,0,0,0,0|3,1,0]=4 13 B10R1.4 CCOc1cnccc1N a007de1de13 [0,0,0,0,0,0|4,0,0]=4 14 B10R1.4 c1cc(c(nc1)CC#N)Br un067fp1 [0,0,0,0,0,0|1,1,2]=4 15 B10R1.4 c1cc(c(nc1)N=C=S)Cl cdp036fp12 [0,0,0,0,0,0|3,0,1]=4 16 B9R1.8 c1ccc(cc1)C#N=O jmc047 [1,0,0,0,0,0|2,0,1]=4 17 B9R1.8 c1ccc(cc1)\C=N\N un308 [1,0,0,0,0,0|1,0,1]=3 18 B9R1.15 CCc1cccnc1O a006de13 [1,0,0,0,0,0|2,0,0]=3 19 B9R1.15 COc1ccncc1F ct091de2de9 [1,0,0,0,0,0|2,1,0]=4 20 B9R1.15 COc1ccncc1O rp265 [1,0,0,0,0,0|3,0,0]=4 21 B9R1.15 COc1cnccc1Cl ct074fp3vp1de9 [1,0,0,0,0,0|2,0,0]=3 22 B9R1.15 CSc1c(cccn1)Cl cin105vpfp5 [1,0,0,0,0,0|2,0,0]=3 23 B9R1.15 Cc1c(cccn1)OC ct074fp3vp1de1 [1,0,0,0,0,0|3,0,0]=4 24 B9R1.15 Cc1ccncc1NC ct051vp1fp2 [1,0,0,0,0,0|3,0,0]=4 25 B9R1.15 Cc1ccncc1OC ct051vp1fp10 [1,0,0,0,0,0|3,0,0]=4 26 B9R1.15 Cc1cnccc1OC rp234 [1,0,0,0,0,0|3,0,0]=4 27 B9R1.15 c1cc(c(nc1)C#N)Cl cdp027vp1 [1,0,0,0,0,0|1,0,2]=4 28 B9R1.15 c1cc(c(nc1)C=O)Cl un125de1 [1,0,0,0,0,0|2,0,1]=4 29 B9R1.15 c1cc(c(nc1)CBr)Cl cdp023fp1 [1,0,0,0,0,0|2,0,0]=3 30 B9R1.15 c1cc(c(nc1)CN)Cl cdp027vp1fp2 [1,0,0,0,0,0|1,0,0]=2 31 B9R1.15 c1cc(c(nc1)CO)N ct255fp3fp8 [1,0,0,0,0,0|3,0,0]=4 32 B9R1.15 c1cncc(c1C=O)Cl cia027 [1,0,0,0,0,0|2,0,1]=4 33 B9R1.15 c1cncc(c1CO)Br ct051fp5 [1,0,0,0,0,0|2,1,0]=4 34 B9R1.15 c1cncc(c1CO)F fpzz0408fp1 [1,0,0,0,0,0|2,1,0]=4 35 B9R1.15 c1cncc(c1CO)N f002afp4 [1,0,0,0,0,0|3,0,0]=4 36 B9R1.15 c1cncc(c1CO)O f002fp1fp3 [1,0,0,0,0,0|3,0,0]=4 37 B9R1.15 c1cncc(c1O)CO f002fp1fp3de1 [1,0,0,0,0,0|3,0,0]=4 38 B11R1.13 CCOc1c(c(ccn1)N)Cl a007de1fp9 [0,1,0,0,0,0|3,0,0]=4 39 B11R1.13 c1cc(c(c(c1)Cl)Cl)CCN a057 [0,1,0,0,0,0|0,0,0]=1 40 B11R1.17 c1cncc(c1CCCO)Br ct051vp1fp4 [0,1,0,0,0,0|2,1,0]=4 41 B11R1.81 CCCn1ccc(=O)cc1C cdp100fp3 [0,1,0,0,0,0|3,0,0]=4 42 B11R1.81 Cc1ccc(c(c1)C)CCN a062 [0,1,0,0,0,0|1,0,0]=2 43 B11R1.81 c1cc(c(cc1Br)F)\C=N/N bc025vp1de4 [0,1,0,0,0,0|1,1,1]=4 44 B11R1.605 CCOc1c(cncc1Cl)Cl ct091de2de4 [0,1,0,0,0,0|3,0,0]=4 45 B11R2.20 c1cc2c(nc1)CCCO2 un291 [0,0,0,1,0,0|3,0,0]=4 46 B11R2.55 Cc1ccccc1C2CC2 ll026 [0,0,0,1,0,0|2,0,0]=3 47 B11R2.55 c1ccc(c(c1)C2CC2)Cl ll018 [0,0,0,1,0,0|1,0,0]=2 48 B11R2.55 c1ccc(c(c1)C2CC2)F ll022 [0,0,0,1,0,0|1,1,0]=3 49 B11R2.106 Cc1cccc2c1cn[nH]2 ct453 [0,0,0,1,0,0|2,0,1]=4 50 B11R2.106 c1cc2c(cc[nH]2)c(c1)O md016 [0,0,0,1,0,0|1,0,2]=4 51 B8R1.2 c1cc(cnc1)CI cic018 [2,0,0,0,0,0|2,0,0]=4 52 B8R1.2 c1ccc(cc1)CI a245 [2,0,0,0,0,0|1,0,0]=3 53 B8R1.5 Cc1c(cccn1)F un146 [2,0,0,0,0,0|1,1,0]=4 54 B8R1.5 Cc1c(cccn1)I cdp062fp1 [2,0,0,0,0,0|1,1,0]=4 55 B8R1.5 Cc1cccnc1F cdp065 [2,0,0,0,0,0|1,1,0]=4 56 B8R1.5 Cc1ccncc1Br ct051vp1 [2,0,0,0,0,0|1,1,0]=4 57 B8R1.5 Cc1ccncc1F cdp253 [2,0,0,0,0,0|1,1,0]=4 58 B8R1.5 Cc1ccncc1I cdp146fp3de3 [2,0,0,0,0,0|1,1,0]=4 59 B8R1.5 Cc1ccncc1O cdp254 [2,0,0,0,0,0|2,0,0]=4 60 B8R1.5 Cc1cnccc1Br cdp269 [2,0,0,0,0,0|1,1,0]=4 61 B8R1.5 Cc1cnccc1F cdp290 [2,0,0,0,0,0|1,1,0]=4 62 B8R1.5 Cc1cnccc1I cdp257fp1 [2,0,0,0,0,0|1,1,0]=4 63 B8R1.5 Cc1cnccc1N cdp257 [2,0,0,0,0,0|2,0,0]=4 64 B8R1.5 Cc1cnccc1O cdp287 [2,0,0,0,0,0|2,0,0]=4 65 B8R1.5 Cc1cncnc1Cl ct356de3 [2,0,0,0,0,0|2,0,0]=4 66 B8R1.5 c1cc(c(nc1)Br)N cdp035 [2,0,0,0,0,0|1,1,0]=4 67 B8R1.5 c1cc(c(nc1)Cl)F cdp052 [2,0,0,0,0,0|2,0,0]=4 68 B8R1.5 c1cc(c(nc1)F)Cl cdp071 [2,0,0,0,0,0|2,0,0]=4 69 B8R1.5 c1cc(c(nc1)F)N cdp067 [2,0,0,0,0,0|1,1,0]=4 70 B8R1.5 c1cc(c(nc1)N)Cl cdp036 [2,0,0,0,0,0|1,0,0]=3 71 B8R1.5 c1cc(c(nc1)N)F cdp047 [2,0,0,0,0,0|1,1,0]=4 72 B8R1.5 c1cc(c(nc1)O)Cl cdp056 [2,0,0,0,0,0|2,0,0]=4 73 B8R1.5 c1cc(c(nc1)O)N cdp026 [2,0,0,0,0,0|2,0,0]=4 74 B8R1.5 c1cncc(c1Cl)F cdp106de3 [2,0,0,0,0,0|2,0,0]=4 75 B8R1.5 c1cncc(c1Cl)O a004 [2,0,0,0,0,0|2,0,0]=4 76 B8R1.5 c1cncc(c1F)Cl un136 [2,0,0,0,0,0|2,0,0]=4 77 B8R1.5 c1cncc(c1N)Cl cdp285 [2,0,0,0,0,0|1,0,0]=3 78 B8R1.5 c1cncc(c1N)F cdp259 [2,0,0,0,0,0|1,1,0]=4 79 B8R1.5 c1cncc(c1N)O un005 [2,0,0,0,0,0|2,0,0]=4 80 B8R1.5 c1cncc(c1O)Cl cdp303 [2,0,0,0,0,0|2,0,0]=4 81 B10R1.1 CCCc1ccc(cn1)O cdp254de6 [1,1,0,0,0,0|2,0,0]=4 82 B10R1.1 Cc1ccc(cc1)\C=N\N un316 [1,1,0,0,0,0|1,0,1]=4 83 B10R1.1 c1cc(ccc1\C=N\N)Br un311 [1,1,0,0,0,0|1,0,1]=4 84 B10R1.1 c1cc(ccc1\C=N\N)Cl un312 [1,1,0,0,0,0|1,0,1]=4 85 B10R1.1 c1cc(ccc1\C=N\N)F un310 [1,1,0,0,0,0|1,0,1]=4 86 B10R1.1 c1cc(ccc1\C=N\N)N un314 [1,1,0,0,0,0|1,0,1]=4 87 B10R1.1 c1cc(ccc1\C=N\N)O un315 [1,1,0,0,0,0|1,0,1]=4 88 B10R1.10 CCCc1ccnc(c1)N a177 [1,1,0,0,0,0|2,0,0]=4 89 B10R1.10 Cc1cccc(c1)\C=N\N un309 [1,1,0,0,0,0|1,0,1]=4 90 B10R1.10 c1cc(cc(c1)Br)\C=N\N un317 [1,1,0,0,0,0|1,0,1]=4 91 B10R1.10 c1cc(cc(c1)Cl)\C=N\N un318 [1,1,0,0,0,0|1,0,1]=4 92 B10R1.10 c1cc(cc(c1)N)\C=N\N un319 [1,1,0,0,0,0|1,0,1]=4 93 B10R1.10 c1cc(cc(c1)O)\C=N\N un321 [1,1,0,0,0,0|1,0,1]=4 94 B10R1.17 CN\N=C\c1ccccc1 jmc010 [1,1,0,0,0,0|1,0,1]=4 95 B10R1.17 c1cc(cnc1)CCCCl tv003vp1 [1,1,0,0,0,0|2,0,0]=4 96 B10R1.17 c1cc(cnc1)CCCN tv003 [1,1,0,0,0,0|1,0,0]=3 97 B10R1.17 c1ccc(cc1)C\C=N\O ab004 [1,1,0,0,0,0|0,0,2]=4 98 B10R1.17 c1cnccc1CCCCl tv004vp1 [1,1,0,0,0,0|2,0,0]=4 99 B10R1.17 c1cnccc1CCCN tv004 [1,1,0,0,0,0|1,0,0]=3 100 B10R1.2 CCc1ccnc(c1Br)N abp005 [1,1,0,0,0,0|1,1,0]=4 101 B10R1.2 CCc1ccnc(c1Cl)N acp011 [1,1,0,0,0,0|1,0,0]=3 102 B10R1.2 COc1c(c(ccn1)N)Cl cdp092fp4fp3 [1,1,0,0,0,0|2,0,0]=4 103 B10R1.2 COc1ccnc(c1Cl)N cdp104fp2fp3 [1,1,0,0,0,0|2,0,0]=4 104 B10R1.2 Cc1cccc(c1C)CN a059 [1,1,0,0,0,0|1,0,0]=3 105 B10R1.2 c1cnc(c(c1Br)Cl)CO cdp316fp9de2 [1,1,0,0,0,0|2,0,0]=4 106 B10R1.2 c1cnc(c(c1CO)Cl)Cl cin105fp3 [1,1,0,0,0,0|2,0,0]=4 107 B10R1.2 c1cnc(c(c1Cl)Cl)CO cdp316fp9 [1,1,0,0,0,0|2,0,0]=4 108 B10R1.20 CCc1cccnc1C#N cdp027vp1de7 [1,1,0,0,0,0|2,0,0]=4 109 B10R1.25 Cc1cc(ccc1CN)N dn093 [1,1,0,0,0,0|1,0,0]=3 110 B10R1.25 Cc1ccc(c(c1)C)CI cic036 [1,1,0,0,0,0|2,0,0]=4 111 B10R1.25 c1c(c(cnc1Cl)CCl)Cl ct010fp2 [1,1,0,0,0,0|2,0,0]=4 112 B10R1.25 c1c(c(cnc1Cl)CO)Cl ct010fp1 [1,1,0,0,0,0|2,0,0]=4 113 B10R1.25 c1cc(c(cc1Cl)Cl)CI cic028 [1,1,0,0,0,0|1,0,0]=3 114 B10R1.25 c1cc(c(cc1Cl)Cl)[N+]#N s001 [1,1,0,0,0,0|1,0,1]=4 115 B10R1.25 c1cc(c(cc1Cl)Cl)[N+]#N un341 [1,1,0,0,0,0|1,0,1]=4 116 B10R1.30 CCC1=CC(=O)C=CC1=O a286 [1,1,0,0,0,0|1,0,0]=3 117 B10R1.30 CCc1c(ccc(n1)C)O a197 [1,1,0,0,0,0|2,0,0]=4 118 B10R1.30 CCc1c(ccc(n1)C)O a282 [1,1,0,0,0,0|2,0,0]=4 119 B10R1.30 CCc1c(ccc(n1)N)Br abp015 [1,1,0,0,0,0|1,1,0]=4 120 B10R1.30 CCc1c(ccc(n1)N)Cl acp023 [1,1,0,0,0,0|1,0,0]=3 121 B10R1.30 CCc1cc(ncc1Br)N abp006 [1,1,0,0,0,0|1,1,0]=4 122 B10R1.30 CCc1cc(ncc1Cl)N acp012 [1,1,0,0,0,0|1,0,0]=3 123 B10R1.30 COc1c(ccc(n1)N)Cl rp020 [1,1,0,0,0,0|2,0,0]=4 124 B10R1.30 COc1cc(ncc1Cl)N cdp104fp2fp4 [1,1,0,0,0,0|2,0,0]=4 125 B10R1.30 Cc1ccc(cc1CN)N dn094 [1,1,0,0,0,0|1,0,0]=3 126 B10R1.30 Cc1ccc(cc1OC)N a069 [1,1,0,0,0,0|2,0,0]=4 127 B10R1.61 CC(=O)c1c(cccn1)Cl cdp027vp1fp1 [1,1,0,0,0,0|1,0,1]=4 128 B10R1.61 c1cc(c(nc1)C(=O)N)Cl cdp104vp1de8 [1,1,0,0,0,0|1,0,1]=4 129 B10R1.61 c1cncc(c1C(=O)N)Cl cdp104vp1de12 [1,1,0,0,0,0|1,0,1]=4 130 B10R1.61 c1cncc(c1Cl)C(=O)N cdp104vp1de10 [1,1,0,0,0,0|1,0,1]=4 131 B10R1.245 c1cc(c(c(c1)Cl)C=O)O ct137 [1,1,0,0,0,0|1,0,1]=4 132 B12R1.25 C#CCOc1cccc(c1Cl)Cl fd131lit5 [0,2,0,0,0,0|1,0,1]=4 133 B12R1.25 C#CCSc1cccc(c1Cl)Cl fd131lit20 [0,2,0,0,0,0|1,0,1]=4 134 B12R1.195 Cc1cccnc1C(C)(C)CN qe007vp1de4fp1 [0,2,0,0,0,0|2,0,0]=4 135 B10R1.113 C1C(C=CC=C1C(=O)O)N tj021 [0,0,1,1,0,0|2,0,0]=4 136 B12R2.32 c1ccc2c(c1)CC(N2)CI cic016 [0,1,0,1,0,0|2,0,0]=4 137 B12R2.1 c1ccc2c(c1)C(CO2)CI cic043 [0,1,0,1,0,0|2,0,0]=4 138 B12R2.2048 COc1ccccc1C2CC2 ll001 [0,1,0,1,0,0|2,0,0]=4 139 B12R2.240 c1cc(c(c(c1)O)C2CC2)O ll028 [0,1,0,1,0,0|2,0,0]=4