0 B17R2.2382 c1ccc(cc1)C#CC#Cc2ccccc2 TS19419 [0,0,0,0,0,0|2,0,2]=4 1 B17R2.2382 c1ccc(cc1)C=CC=Cc2ccccc2 TS39064 [0,0,0,0,0,0|2,0,2]=4 2 B17R2.2382 c1ccc(cc1)C=NN=Cc2ccccc2 TS43515 [0,0,0,0,0,0|2,0,2]=4 3 B17R2.2382 c1ccc(cc1)CCCSc2ccccc2 TS52712 [0,0,0,0,0,0|3,0,0]=3 4 B17R2.2382 c1ccc(cc1)CCNCc2ccccc2 TS21170 [0,0,0,0,0,0|2,0,0]=2 5 B17R2.2382 c1ccc(cc1)CSSCc2ccccc2 TS62335 [0,0,0,0,0,0|0,0,0]=0 6 B17R2.2382 c1ccc(cc1)C[Se][Se]Cc2ccccc2 TS64217 [0,0,0,0,0,0|0,2,0]=2 7 B17R2.2382 c1ccc(cc1)NCCNc2ccccc2 TS21365 [0,0,0,0,0,0|4,0,0]=4 8 B17R2.2382 c1ccc(cc1)NCCNc2ccccc2 TS54802 [0,0,0,0,0,0|4,0,0]=4 9 B17R2.2382 c1ccc(cc1)OCCOc2ccccc2 TS44532 [0,0,0,0,0,0|4,0,0]=4 10 B17R2.2382 c1ccc(cc1)PCCPc2ccccc2 TS27443 [0,0,0,0,0,0|4,0,0]=4 11 B17R2.2382 c1ccc(cc1)SCCSc2ccccc2 TS62337 [0,0,0,0,0,0|4,0,0]=4 12 B17R2.2382 c1cnccc1CSSCc2ccncc2 TS62620 [0,0,0,0,0,0|2,0,0]=2 13 B18R2.270 Cc1ccc(cc1)NN=NCc2ccccc2 TS24031 [0,1,0,0,0,0|3,0,0]=4 14 B18R2.2429 c1ccc(cc1)CC(=O)OCc2ccccc2 TS32811 [0,1,0,0,0,0|1,1,0]=3 15 B18R2.2429 c1ccc(cc1)CNC(=S)Nc2ccccc2 TS26896 [0,1,0,0,0,0|3,0,0]=4 16 B18R2.7189 c1ccc(cc1)CCCC(=O)c2ccccc2 TS23872 [0,1,0,0,0,0|2,0,1]=4 17 B18R2.7189 c1ccc(cc1)CCOC(=O)c2ccccc2 TS24201 [0,1,0,0,0,0|1,1,1]=4 18 B18R2.7189 c1ccc(cc1)CNC[C@H](c2ccccc2)O TS52530 [0,1,0,0,0,0|2,0,0]=3 19 B18R3.2098 c1ccc(cc1)CN2CCc3c2cccc3 TS64989 [0,0,0,1,0,0|2,0,0]=3 20 B18R3.2098 c1ccc(cc1)Cc2c3ccccc3[nH]n2 TS20612 [0,0,0,1,0,0|3,0,0]=4 21 B18R3.2098 c1ccc(cc1)Cc2c[nH]c3c2cccc3 TS20407 [0,0,0,1,0,0|3,0,0]=4 22 B18R3.2098 c1ccc(cc1)Cn2ccc3c2cccc3 TS20405 [0,0,0,1,0,0|2,0,1]=4 23 B18R3.2099 c1ccc(cc1)[C@@H]2CC[C@H]2c3ccccc3 TS43522 [0,0,0,1,0,0|2,0,0]=3 24 B18R3.2108 c1ccc(cc1)C2=CCCc3c2cccc3 TS20242 [0,0,0,1,0,0|2,0,1]=4 25 B18R3.2108 c1ccc(cc1)C2=NCCc3c2cccc3 TS20409 [0,0,0,1,0,0|2,0,1]=4 26 B18R3.2108 c1ccc(cc1)C2CNCc3c2cccc3 TS43669 [0,0,0,1,0,0|2,0,0]=3 27 B18R3.2108 c1ccc(cc1)C2c3ccccc3CCN2 TS43670 [0,0,0,1,0,0|2,0,0]=3 28 B18R3.2108 c1ccc(cc1)C2c3ccccc3CCN2 TS94401 [0,0,0,1,0,0|2,0,0]=3 29 B18R3.2108 c1ccc(cc1)[C@H]2c3ccccc3CCN2 TS33102 [0,0,0,1,0,0|2,0,0]=3 30 B18R3.2108 c1ccc(cc1)[C@H]2c3ccccc3CCN2 TS66348 [0,0,0,1,0,0|2,0,0]=3 31 B18R3.2108 c1ccc2c(c1)CCNC2c3ccncc3 TS20978 [0,0,0,1,0,0|3,0,0]=4 32 B16R2.2256 c1cc(cnc1)CNCc2cccnc2 TS37761 [0,0,0,0,1,0|3,0,0]=4 33 B16R2.2256 c1ccc(cc1)C=NNc2ccccc2 TS18288 [0,0,0,0,1,0|2,0,1]=4 34 B16R2.2256 c1ccc(cc1)CCCc2ccccc2 TS18318 [0,0,0,0,1,0|1,0,0]=2 35 B16R2.2256 c1ccc(cc1)CCCc2ccccn2 TS53881 [0,0,0,0,1,0|2,0,0]=3 36 B16R2.2256 c1ccc(cc1)CCCc2ccncc2 TS16882 [0,0,0,0,1,0|2,0,0]=3 37 B16R2.2256 c1ccc(cc1)CCOc2ccccc2 TS18647 [0,0,0,0,1,0|1,1,0]=3 38 B16R2.2256 c1ccc(cc1)CN=Cc2ccccc2 TS18110 [0,0,0,0,1,0|1,0,1]=3 39 B16R2.2256 c1ccc(cc1)CN=Cc2cccnc2 TS18291 [0,0,0,0,1,0|2,0,1]=4 40 B16R2.2256 c1ccc(cc1)CNCc2ccccc2 TS53537 [0,0,0,0,1,0|1,0,0]=2 41 B16R2.2256 c1ccc(cc1)CNCc2ccccn2 TS54058 [0,0,0,0,1,0|2,0,0]=3 42 B16R2.2256 c1ccc(cc1)CNCc2cccnc2 TS54057 [0,0,0,0,1,0|2,0,0]=3 43 B16R2.2256 c1ccc(cc1)CNCc2ccncc2 TS54062 [0,0,0,0,1,0|2,0,0]=3 44 B16R2.2256 c1ccc(cc1)COCc2ccccc2 TS36464 [0,0,0,0,1,0|0,1,0]=2 45 B16R2.2256 c1ccc(cc1)COCc2ccccc2 TS54047 [0,0,0,0,1,0|0,1,0]=2 46 B16R2.2256 c1ccc(cc1)CPCc2ccccc2 TS21676 [0,0,0,0,1,0|1,0,0]=2 47 B16R2.2256 c1ccc(cc1)CSCc2ccccc2 TS21741 [0,0,0,0,1,0|0,0,0]=1 48 B16R2.2256 c1ccc(cc1)C[Hg]Cc2ccccc2 TS67265 [0,0,0,0,1,0|1,0,0]=2 49 B16R2.2256 c1ccc(cc1)NC=Nc2ccccc2 TS18297 [0,0,0,0,1,0|3,0,0]=4 50 B16R2.2256 c1ccc(cc1)NN=Nc2ccccc2 TS18462 [0,0,0,0,1,0|3,0,0]=4 51 B16R2.2256 c1ccc(cc1)OCOc2ccccc2 TS19010 [0,0,0,0,1,0|2,1,0]=4 52 B16R2.2256 c1ccc(cc1)SCSc2ccccc2 TS53372 [0,0,0,0,1,0|2,0,0]=3 53 B16R2.2256 c1cnccc1CCCc2ccncc2 TS54064 [0,0,0,0,1,0|3,0,0]=4 54 B16R2.2256 c1cnccc1CNCc2ccncc2 TS37753 [0,0,0,0,1,0|3,0,0]=4 55 B18R2.2525 c1ccc(cc1)CNCC=Cc2ccccc2 TS23715 [0,0,0,0,0,1|2,0,1]=4 56 B18R2.2525 c1ccc(cc1)CSSSCc2ccccc2 TS34050 [0,0,0,0,0,1|0,0,0]=1 57 B18R2.2525 c1ccc(cc1)PCCCPc2ccccc2 TS68369 [0,0,0,0,0,1|3,0,0]=4 58 B18R2.2525 c1ccc(cc1)SCCCSc2ccccc2 TS68417 [0,0,0,0,0,1|3,0,0]=4 59 B17R2.143 CN(Cc1ccccc1)Cc2ccccc2 TS21169 [0,1,0,0,1,0|1,0,0]=3 60 B17R2.143 c1ccc(cc1)CC(=O)Cc2ccccc2 TS43834 [0,1,0,0,1,0|1,0,0]=3 61 B17R2.143 c1ccc(cc1)CC(=O)Nc2ccccc2 TS44023 [0,1,0,0,1,0|2,0,0]=4 62 B17R2.143 c1ccc(cc1)CC(=O)Oc2ccccc2 TS21331 [0,1,0,0,1,0|1,1,0]=4 63 B17R2.143 c1ccc(cc1)CN(Cc2ccccc2)N TS21364 [0,1,0,0,1,0|1,0,0]=3 64 B17R2.143 c1ccc(cc1)CN(Cc2ccccc2)O TS21519 [0,1,0,0,1,0|1,0,0]=3 65 B17R2.143 c1ccc(cc1)CS(=O)Cc2ccccc2 TS24948 [0,1,0,0,1,0|0,0,1]=3 66 B17R2.216 Cc1ccc(cc1)CNCc2ccccc2 TS21172 [0,1,0,0,1,0|1,0,0]=3 67 B17R2.216 c1cc(ccc1SCCc2ccncc2)Br TS58457 [0,1,0,0,1,0|2,0,0]=4 68 B17R2.216 c1cc(cnc1)CNCc2ccc(cc2)Cl TS53402 [0,1,0,0,1,0|2,0,0]=4 69 B17R2.216 c1cc(cnc1)CNCc2ccc(cc2)F TS49116 [0,1,0,0,1,0|2,0,0]=4 70 B17R2.216 c1ccc(cc1)C=CCc2ccc(cc2)O TS43832 [0,1,0,0,1,0|1,0,1]=4 71 B17R2.216 c1ccc(cc1)CCCc2ccn(=O)cc2 TS21521 [0,1,0,0,1,0|2,0,0]=4 72 B17R2.216 c1ccc(cc1)CNCc2ccc(cc2)Cl TS25138 [0,1,0,0,1,0|1,0,0]=3 73 B17R2.216 c1ccc(cc1)CNCc2ccc(cc2)F TS44698 [0,1,0,0,1,0|1,0,0]=3 74 B17R2.2342 C=C(CCc1ccccc1)c2ccccc2 TS43524 [0,1,0,0,1,0|1,0,1]=4 75 B17R2.2342 C[C@@H](c1ccccc1)NCc2ccccc2 TS46629 [0,1,0,0,1,0|1,0,0]=3 76 B17R2.2342 C[C@H](c1ccccc1)NCc2ccccc2 TS27677 [0,1,0,0,1,0|1,0,0]=3 77 B17R2.2342 C[C@H](c1ccccc1)NCc2ccccc2 TS33116 [0,1,0,0,1,0|1,0,0]=3 78 B17R2.2342 c1ccc(cc1)C=CC(c2ccccc2)O TS20974 [0,1,0,0,1,0|1,0,1]=4 79 B17R2.2342 c1ccc(cc1)CCC(=O)c2ccccc2 TS43844 [0,1,0,0,1,0|1,0,1]=4 80 B17R2.2342 c1ccc(cc1)CNC(=O)c2ccccc2 TS44011 [0,1,0,0,1,0|1,0,1]=4 81 B17R2.2342 c1ccc(cc1)COC(=O)c2ccccc2 TS21330 [0,1,0,0,1,0|0,1,1]=4 82 B17R2.2342 c1ccc(cc1)CSC(=O)c2ccccc2 TS24569 [0,1,0,0,1,0|0,0,1]=3 83 B17R2.2342 c1ccc(cc1)CSC(=S)c2ccccc2 TS27226 [0,1,0,0,1,0|0,0,1]=3 84 B17R2.3956 Cc1ccccc1CNCc2ccccc2 TS21177 [0,1,0,0,1,0|1,0,0]=3 85 B17R2.3956 c1ccc(c(c1)CNCc2ccccn2)Cl TS53400 [0,1,0,0,1,0|2,0,0]=4 86 B17R2.3956 c1ccc(cc1)CNCc2ccccc2Cl TS25136 [0,1,0,0,1,0|1,0,0]=3 87 B17R2.3956 c1ccc(cc1)CNCc2ccccc2F TS44700 [0,1,0,0,1,0|1,0,0]=3 88 B17R2.5301 c1ccc(cc1)CNCc2cccc(c2)Br TS33782 [0,1,0,0,1,0|1,0,0]=3 89 B17R2.5301 c1ccc(cc1)CNCc2cccc(c2)Cl TS25137 [0,1,0,0,1,0|1,0,0]=3 90 B17R2.5301 c1ccc(cc1)CNCc2cccc(c2)F TS44699 [0,1,0,0,1,0|1,0,0]=3 91 B19R2.8899 c1ccc(cc1)CCNCC(c2ccccc2)O TS26718 [0,1,0,0,0,1|2,0,0]=4 92 B19R2.8900 c1ccc(cc1)CCNC(=O)Cc2ccccc2 TS26390 [0,1,0,0,0,1|2,0,0]=4 93 B19R2.8900 c1ccc(cc1)CCOC(=O)Cc2ccccc2 TS26544 [0,1,0,0,0,1|1,1,0]=4 94 B19R2.16162 c1ccc(cc1)CNC(=S)NCc2ccccc2 TS28955 [0,1,0,0,0,1|2,0,0]=4 95 B19R2.16162 c1ccc(cc1)COC(=O)OCc2ccccc2 TS57709 [0,1,0,0,0,1|0,2,0]=4 96 B19R2.16162 c1ccc(cc1)COP([O-])OCc2ccccc2 TS68591 [0,1,0,0,0,1|0,2,0]=4 97 B19R2.11857 c1ccc(cc1)COC(=O)Cc2ccc(cc2)O TS26852 [0,2,0,0,0,0|1,1,0]=4 98 B19R2.8924 C=C(Cc1ccccc1)C(=C)Cc2ccccc2 TS56547 [0,2,0,0,0,0|2,0,0]=4 99 B19R2.8924 C[C@@H](Cc1ccccc1)N(C)Cc2ccccc2 TS57272 [0,2,0,0,0,0|2,0,0]=4 100 B19R2.16158 c1ccc(cc1)COC(=O)C(c2ccccc2)O TS26856 [0,2,0,0,0,0|1,1,0]=4 101 B19R2.16158 c1ccc(cc1)COC(=O)[C@@H](c2ccccc2)O TS57687 [0,2,0,0,0,0|1,1,0]=4 102 B19R2.3387 COc1ccccc1CNCCc2ccccc2 TS57575 [0,2,0,0,0,0|2,0,0]=4 103 B19R2.8898 c1ccc(cc1)C(=O)SSC(=O)c2ccccc2 TS30936 [0,2,0,0,0,0|0,0,2]=4 104 B17R3.1927 c1ccc(cc1)C2CC2c3ccccc3 TS17924 [0,0,0,1,1,0|1,0,0]=3 105 B17R3.1927 c1ccc(cc1)[C@@H]2[C@@H](O2)c3ccccc3 TS53695 [0,0,0,1,1,0|0,1,0]=3 106 B19R3.28 c1ccc(cc1)CC2c3ccccc3CCN2 TS23717 [0,0,0,1,0,1|2,0,0]=4 107 B19R3.28 c1ccc(cc1)CN2CCNc3c2cccc3 TS35962 [0,0,0,1,0,1|2,0,0]=4 108 B19R4.2108 c1ccc2c(c1)-c3cccc4c3C2CCC4 TS20253 [0,0,0,2,0,0|2,0,0]=4 109 B15R2.2195 c1ccc(cc1)C#Cc2ccccc2 TS14253 [0,0,0,0,2,0|0,0,2]=4 110 B15R2.2195 c1ccc(cc1)C=Cc2ccccc2 TS47967 [0,0,0,0,2,0|0,0,2]=4 111 B15R2.2195 c1ccc(cc1)C=Cc2ccccc2 TS47969 [0,0,0,0,2,0|0,0,2]=4 112 B15R2.2195 c1ccc(cc1)C=Nc2ccccc2 TS14823 [0,0,0,0,2,0|1,0,1]=4 113 B15R2.2195 c1ccc(cc1)CCc2ccccc2 TS15019 [0,0,0,0,2,0|0,0,0]=2 114 B15R2.2195 c1ccc(cc1)CNc2ccccc2 TS01616 [0,0,0,0,2,0|1,0,0]=3 115 B15R2.2195 c1ccc(cc1)CNc2ccccn2 TS55056 [0,0,0,0,2,0|2,0,0]=4 116 B15R2.2195 c1ccc(cc1)CNc2ccccn2 TS67971 [0,0,0,0,2,0|2,0,0]=4 117 B15R2.2195 c1ccc(cc1)CNc2cccnc2 TS15297 [0,0,0,0,2,0|2,0,0]=4 118 B15R2.2195 c1ccc(cc1)CNc2ccncc2 TS60375 [0,0,0,0,2,0|2,0,0]=4 119 B15R2.2195 c1ccc(cc1)CNc2ccncc2 TS67972 [0,0,0,0,2,0|2,0,0]=4 120 B15R2.2195 c1ccc(cc1)COc2ccccc2 TS48575 [0,0,0,0,2,0|0,1,0]=3 121 B15R2.2195 c1ccc(cc1)CSc2ccccc2 TS19062 [0,0,0,0,2,0|0,0,0]=2 122 B15R2.2195 c1ccc(cc1)N=Nc2ccccc2 TS14988 [0,0,0,0,2,0|2,0,0]=4 123 B15R2.2195 c1ccc(cc1)NCc2ccccn2 TS08604 [0,0,0,0,2,0|2,0,0]=4 124 B15R2.2195 c1ccc(cc1)NCc2ccccn2 TS49886 [0,0,0,0,2,0|2,0,0]=4 125 B15R2.2195 c1ccc(cc1)NNc2ccccc2 TS46966 [0,0,0,0,2,0|2,0,0]=4 126 B15R2.2195 c1ccc(cc1)SSc2ccccc2 TS22490 [0,0,0,0,2,0|0,0,0]=2 127 B15R2.2195 c1ccnc(c1)SSc2ccccn2 TS23165 [0,0,0,0,2,0|2,0,0]=4 128 B15R2.2195 c1cnccc1CCc2ccncc2 TS15309 [0,0,0,0,2,0|2,0,0]=4 129 B15R2.2195 c1cnccc1SSc2ccncc2 TS23164 [0,0,0,0,2,0|2,0,0]=4 130 B15R2.2196 c1ccc(cc1)CNCc2ccco2 TS15810 [0,0,0,0,2,0|2,0,0]=4 131 B15R2.2196 c1ccc(cc1)CNCc2cccs2 TS38494 [0,0,0,0,2,0|2,0,0]=4 132 B15R2.2194 c1cc(oc1)CSSCc2ccco2 TS24224 [0,0,0,0,2,0|2,0,0]=4 133 B19R2.2628 c1ccc(cc1)CNCCNCc2ccccc2 TS56344 [0,0,0,0,0,2|2,0,0]=4 134 B19R2.2628 c1ccc(cc1)CNCCNCc2ccccc2 TS61061 [0,0,0,0,0,2|2,0,0]=4 135 B19R2.2628 c1ccc(cc1)CNCCNCc2ccccc2 TS66391 [0,0,0,0,0,2|2,0,0]=4 136 B19R2.2628 c1ccc(cc1)CSC=CSCc2ccccc2 TS33430 [0,0,0,0,0,2|0,0,0]=2