0 B14R2.20 Cc1ccc(cc1)c2cc(on2)N TS45791 [0,0,0,0,0,0|3,0,1]=4 1 B14R2.20 Cc1ccc(cc1)c2csc(n2)N TS17143 [0,0,0,0,0,0|1,1,2]=4 2 B14R2.20 Cc1nc(cs1)c2ccc(cc2)Br TS28573 [0,0,0,0,0,0|1,1,2]=4 3 B14R2.20 Cc1nc(no1)c2ccc(cc2)Br TS26310 [0,0,0,0,0,0|2,0,1]=3 4 B14R2.20 Cc1nc(no1)c2ccc(cc2)N TS13687 [0,0,0,0,0,0|3,0,1]=4 5 B14R2.20 Cc1nc(on1)c2ccc(cc2)Br TS26309 [0,0,0,0,0,0|3,0,1]=4 6 B14R2.20 c1cc(ccc1C2CCC(=O)O2)F TS14567 [0,0,0,0,0,0|3,1,0]=4 7 B14R2.20 c1cc(ccc1c2c[nH]c(n2)S)Br TS28748 [0,0,0,0,0,0|2,0,2]=4 8 B14R2.20 c1cc(ccc1c2cc([nH]n2)N)Br TS23029 [0,0,0,0,0,0|3,0,1]=4 9 B14R2.20 c1cc(ccc1c2cc(on2)N)Br TS26308 [0,0,0,0,0,0|2,0,1]=3 10 B14R2.20 c1cc(ccc1c2csc(n2)Br)Br TS77030 [0,0,0,0,0,0|1,1,2]=4 11 B14R2.20 c1cc(ccc1c2csc(n2)Cl)Br TS30960 [0,0,0,0,0,0|1,1,2]=4 12 B14R2.20 c1cc(ccc1c2csc(n2)N)Br TS00728 [0,0,0,0,0,0|0,1,2]=3 13 B14R2.20 c1cc(ccc1c2csc(n2)N)Cl TS21042 [0,0,0,0,0,0|0,2,2]=4 14 B14R2.20 c1cc(ccc1c2csc(n2)N)O TS17498 [0,0,0,0,0,0|1,1,2]=4 15 B14R2.20 c1cc(ccc1c2csc(n2)O)Br TS67805 [0,0,0,0,0,0|1,1,2]=4 16 B14R2.20 c1cc(ccc1c2nc(ns2)N)Cl TS21210 [0,0,0,0,0,0|2,1,1]=4 17 B14R2.20 c1cc(ccc1c2nnc(s2)N)Br TS67812 [0,0,0,0,0,0|3,0,1]=4 18 B13R2.10 Cc1nc(no1)c2ccccc2 TS11244 [1,0,0,0,0,0|2,0,1]=4 19 B13R2.10 c1ccc(cc1)C2CC(=O)NC2 TS09765 [1,0,0,0,0,0|3,0,0]=4 20 B13R2.10 c1ccc(cc1)C2CCC(=O)C2 TS42185 [1,0,0,0,0,0|3,0,0]=4 21 B13R2.10 c1ccc(cc1)C2CCC(=O)O2 TS42441 [1,0,0,0,0,0|3,0,0]=4 22 B13R2.10 c1ccc(cc1)C2CN=C(O2)N TS11560 [1,0,0,0,0,0|2,0,0]=3 23 B13R2.10 c1ccc(cc1)C2CNC(=O)O2 TS11695 [1,0,0,0,0,0|3,0,0]=4 24 B13R2.10 c1ccc(cc1)C2COC(=O)N2 TS42555 [1,0,0,0,0,0|1,0,1]=3 25 B13R2.10 c1ccc(cc1)N2CCC(=N2)N TS42328 [1,0,0,0,0,0|2,0,0]=3 26 B13R2.10 c1ccc(cc1)[C@@H]2COC(=O)N2 TS00304 [1,0,0,0,0,0|1,0,1]=3 27 B13R2.10 c1ccc(cc1)[C@@H]2COC(=S)N2 TS47770 [1,0,0,0,0,0|1,0,1]=3 28 B13R2.10 c1ccc(cc1)[C@H]2COC(=O)N2 TS32849 [1,0,0,0,0,0|1,0,1]=3 29 B13R2.10 c1ccc(cc1)[C@H]2COC(=S)N2 TS60184 [1,0,0,0,0,0|1,0,1]=3 30 B13R2.10 c1ccc(cc1)c2[nH]nc(n2)N TS09151 [1,0,0,0,0,0|2,0,1]=4 31 B13R2.10 c1ccc(cc1)c2cc(on2)N TS42156 [1,0,0,0,0,0|2,0,1]=4 32 B13R2.10 c1ccc(cc1)c2nc(no2)N TS42290 [1,0,0,0,0,0|2,0,1]=4 33 B13R2.10 c1ccc(cc1)c2nc(ns2)N TS01176 [1,0,0,0,0,0|2,0,1]=4 34 B13R2.10 c1ccc(cc1)c2nc(sn2)N TS02043 [1,0,0,0,0,0|1,1,1]=4 35 B13R2.10 c1ccc(cc1)n2ccc(n2)N TS42054 [1,0,0,0,0,0|2,0,1]=4 36 B13R2.12 c1cc(ccc1C2CCCN2)Br TS16462 [1,0,0,0,0,0|1,0,2]=4 37 B13R2.12 c1cc(ccc1C2CCNC2)Br TS24126 [1,0,0,0,0,0|2,0,1]=4 38 B13R2.12 c1cc(ccc1c2[nH]ccn2)Br TS08935 [1,0,0,0,0,0|2,0,1]=4 39 B13R2.12 c1cc(ccc1c2ccon2)Br TS50422 [1,0,0,0,0,0|2,0,1]=4 40 B13R2.12 c1cc(ccc1c2cscn2)Br TS26465 [1,0,0,0,0,0|0,1,2]=4 41 B13R2.12 c1cc(ccc1c2ncco2)Br TS50402 [1,0,0,0,0,0|2,0,1]=4 42 B13R2.12 c1cnn(c1)c2ccc(cc2)Br TS23610 [1,0,0,0,0,0|2,0,1]=4 43 B15R2.2 Cc1nc(no1)c2ccc(cc2)CBr TS08841 [0,1,0,0,0,0|2,0,1]=4 44 B15R2.275 c1cc(ccc1c2nc(cs2)CN)Br TS30645 [0,1,0,0,0,0|2,0,1]=4 45 B15R2.309 Cc1c(nc(s1)N)c2ccc(cc2)Br TS30641 [0,1,0,0,0,0|0,1,2]=4 46 B13R1.14 COC(=O)C=Cc1ccc(cc1)Br TS26644 [0,0,1,0,0,0|2,0,1]=4 47 B13R1.14 COC(=O)CCc1ccc(cc1)Br TS57818 [0,0,1,0,0,0|2,0,0]=3 48 B13R1.14 COC(=O)CCc1ccc(cc1)O TS08561 [0,0,1,0,0,0|3,0,0]=4 49 B13R1.132 C[C@@H](CC(=O)O)c1ccc(cc1)F TS14958 [0,0,1,0,0,0|2,1,0]=4 50 B13R1.132 C[C@H](CC(=O)O)c1ccc(cc1)F TS14956 [0,0,1,0,0,0|2,1,0]=4 51 B13R1.132 c1cc(ccc1C(CC(=O)O)N)Br TS61961 [0,0,1,0,0,0|3,0,0]=4 52 B13R1.132 c1cc(ccc1[C@@H](CC(=O)O)N)Br TS27097 [0,0,1,0,0,0|3,0,0]=4 53 B13R1.132 c1cc(ccc1[C@H](CC(=O)O)N)Br TS27096 [0,0,1,0,0,0|3,0,0]=4 54 B13R1.513 c1cc(ccc1CCCC(=O)O)Br TS26969 [0,0,1,0,0,0|3,0,0]=4 55 B13R2.147 c1cc(ccc1C2CC(=O)C2)Br TS89189 [0,0,0,0,1,0|2,0,0]=3 56 B15R2.28 c1cc(ccc1c2ccnc(n2)N)Br TS27988 [0,0,0,0,0,1|1,0,2]=4 57 B15R2.98 c1cc(ccc1C[C@H]2COC(=O)N2)N TS46668 [0,0,0,0,0,1|2,0,1]=4 58 B15R2.98 c1cc(ccc1C[C@H]2COC(=O)N2)N TS93357 [0,0,0,0,0,1|2,0,1]=4 59 B15R2.98 c1cc(ccc1C[C@H]2COC(=O)N2)O TS51632 [0,0,0,0,0,1|2,0,1]=4 60 B12R1.16 C[C@@H](c1ccc(cc1)Br)N=C=O TS24115 [1,0,1,0,0,0|0,0,2]=4 61 B12R1.16 C[C@H](c1ccc(cc1)Br)N=C=O TS24108 [1,0,1,0,0,0|0,0,2]=4 62 B12R1.21 c1cc(ccc1CCC(=O)O)Br TS09422 [1,0,1,0,0,0|2,0,0]=4 63 B12R1.27 COC(=O)CCc1ccccc1 TS08580 [1,0,1,0,0,0|2,0,0]=4 64 B12R1.107 CC(CC(=O)O)c1ccccc1 TS42755 [1,0,1,0,0,0|2,0,0]=4 65 B12R1.107 C[C@@H](CC(=O)O)c1ccccc1 TS42738 [1,0,1,0,0,0|2,0,0]=4 66 B12R1.107 C[C@H](CC(=O)O)c1ccccc1 TS42736 [1,0,1,0,0,0|2,0,0]=4 67 B12R1.252 CC(=O)OCCc1ccccc1 TS11854 [1,0,1,0,0,0|2,0,0]=4 68 B14R1.134 COC(=O)C(Cc1ccc(cc1)Br)Br TS61685 [0,1,1,0,0,0|2,0,0]=4 69 B14R1.134 COC(=O)[C@H](Cc1ccc(cc1)Br)N TS58514 [0,1,1,0,0,0|2,0,0]=4 70 B14R1.502 CCOC(=O)CCc1ccc(cc1)Br TS59770 [0,1,1,0,0,0|2,0,0]=4 71 B14R2.598 C[C@@H]1[C@@H](OC(=N1)N)c2ccccc2 TS46137 [1,1,0,0,0,0|2,0,0]=4 72 B12R1.49 COC(=O)Cc1ccc(cc1)Br TS56291 [0,0,1,0,1,0|1,0,0]=3 73 B12R1.49 COC(=O)Cc1ccc(cc1)N TS38167 [0,0,1,0,1,0|2,0,0]=4 74 B12R1.49 COC(=O)Cc1ccc(cc1)N TS42886 [0,0,1,0,1,0|2,0,0]=4 75 B12R1.49 COC(=O)Cc1ccc(cc1)O TS12194 [0,0,1,0,1,0|2,0,0]=4 76 B12R1.49 Cc1ccc(cc1)CC(=O)OC TS11880 [0,0,1,0,1,0|2,0,0]=4 77 B12R1.49 c1cc(ccc1CC(=NO)N)Br TS24664 [0,0,1,0,1,0|2,0,0]=4 78 B12R1.20 CC(c1ccc(cc1)Cl)C(=O)O TS15384 [0,0,1,0,1,0|1,1,0]=4 79 B12R1.20 CC(c1ccc(cc1)O)C(=O)O TS43033 [0,0,1,0,1,0|2,0,0]=4 80 B12R1.20 Cc1ccc(cc1)C(C)C(=O)O TS65000 [0,0,1,0,1,0|2,0,0]=4 81 B12R1.20 c1cc(ccc1C(C(=O)O)N)Br TS65021 [0,0,1,0,1,0|2,0,0]=4 82 B12R1.20 c1cc(ccc1C(C(=O)O)O)Br TS53111 [0,0,1,0,1,0|2,0,0]=4 83 B12R1.20 c1cc(ccc1[C@H](C(=O)O)O)Br TS53116 [0,0,1,0,1,0|2,0,0]=4 84 B12R2.22 c1ccc(cc1)C2CC(=O)C2 TS89513 [1,0,0,0,1,0|2,0,0]=4 85 B12R2.22 c1ccc(cc1)C2CC(=O)N2 TS40527 [1,0,0,0,1,0|1,0,1]=4 86 B12R2.22 c1ccc(cc1)[C@H]2C[C@@H](C2)N TS92833 [1,0,0,0,1,0|1,0,1]=4 87 B12R2.22 c1ccc(cc1)[C@H]2C[C@H](C2)N TS87812 [1,0,0,0,1,0|1,0,1]=4 88 B12R2.22 c1ccc(cc1)[C@H]2C[C@H](C2)N TS92597 [1,0,0,0,1,0|1,0,1]=4 89 B14R2.19 c1ccc(cc1)C[C@@H]2COC(=S)N2 TS51691 [1,0,0,0,0,1|1,0,1]=4 90 B14R2.19 c1ccc(cc1)C[C@H]2COC(=O)N2 TS94228 [1,0,0,0,0,1|1,0,1]=4 91 B14R2.19 c1ccc(cc1)C[C@H]2COC(=S)N2 TS51695 [1,0,0,0,0,1|1,0,1]=4