0 B13R2.10 C1=CC=C(C=C1)C2=CC(=NN2)N PI-30951 [0,0,0,0,0,0|3,0,1]=4 1 B13R2.10 C1=CC=C(C=C1)C2=CN=C(S2)N PI-35836 [0,0,0,0,0,0|2,0,2]=4 2 B13R2.10 C1=CC=C(C=C1)C2=CSC(=N2)Br PI-40541 [0,0,0,0,0,0|1,1,2]=4 3 B13R2.10 C1=CC=C(C=C1)C2=NC(=NS2)N PI-11904 [0,0,0,0,0,0|2,0,1]=3 4 B13R2.10 C1=CC=C(C=C1)C2=NSC(=N2)N PI-30216 [0,0,0,0,0,0|1,1,1]=3 5 B13R2.10 C1C(NC(=O)O1)C2=CC=CC=C2 PI-10343 [0,0,0,0,0,0|1,0,1]=2 6 B13R2.10 C1C(NC(=S)O1)C2=CC=CC=C2 PI-10344 [0,0,0,0,0,0|1,0,1]=2 7 B13R2.10 C1C(NC(=S)S1)C2=CC=CC=C2 PI-16639 [0,0,0,0,0,0|1,1,1]=3 8 B13R2.10 C1CN(N=C1N)C2=CC=CC=C2 PI-30482 [0,0,0,0,0,0|2,0,0]=2 9 B13R2.10 CC1=NC(=NO1)C2=CC=CC=C2 PI-30093 [0,0,0,0,0,0|2,0,1]=3 10 B13R2.10 Cc1ccn(n1)c2ccccc2 PI-13607 [0,0,0,0,0,0|3,0,1]=4 11 B13R2.10 O=C1CCC(O1)c2ccccc2 PI-18042 [0,0,0,0,0,0|3,0,0]=3 12 B13R2.10 O=C1OC[C@H](N1)c2ccccc2 PI-11224 [0,0,0,0,0,0|1,0,1]=2 13 B13R2.10 S=C1OC[C@H](N1)c2ccccc2 PI-16645 [0,0,0,0,0,0|1,0,1]=2 14 B13R2.10 S=C1SC[C@H](N1)c2ccccc2 PI-16640 [0,0,0,0,0,0|1,1,1]=3 15 B12R2.2 C1(=CC=CC=C1)C2=NC=CS2 PI-40540 [1,0,0,0,0,0|2,0,1]=4 16 B12R2.2 C1=CC=C(C=C1)N2C=CC=N2 PI-13606 [1,0,0,0,0,0|2,0,1]=4 17 B12R2.2 C1CC(N=C1)C2=CN=CC=C2 PI-44326 [1,0,0,0,0,0|2,0,0]=3 18 B12R2.2 C1CNC(C1)c2ccccc2 PI-27036 [1,0,0,0,0,0|1,0,2]=4 19 B12R2.2 c1ccc(cc1)c2ncc[nH]2 PI-31813 [1,0,0,0,0,0|2,0,1]=4 20 B14R2.20 C1=CC(=CC=C1C2=CSC(=N2)N)Cl PI-30301 [0,1,0,0,0,0|0,1,2]=4 21 B14R2.20 C1=CC(=CC=C1C2=CSC(=N2)N)F PI-31543 [0,1,0,0,0,0|0,1,2]=4 22 B14R2.20 C1=CC(=CC=C1C2=CSC(=N2)N)O PI-31545 [0,1,0,0,0,0|0,1,2]=4 23 B14R2.20 C1CC(=O)OC1C2=CC=C(C=C2)F PI-11378 [0,1,0,0,0,0|3,0,0]=4 24 B14R2.20 Cc1ccc(cc1)c2csc(n2)N PI-24219 [0,1,0,0,0,0|0,1,2]=4 25 B14R2.20 Nc1nc(cs1)c2ccc(cc2)Br PI-14062 [0,1,0,0,0,0|0,1,2]=4 26 B14R2.22 Brc1cccc(c1)c2csc(N)n2 PI-22557 [0,1,0,0,0,0|0,1,2]=4 27 B14R2.22 C1=CC(=CC(=C1)Cl)C2=CSC(=N2)N PI-31549 [0,1,0,0,0,0|0,1,2]=4 28 B14R2.22 Cc1cccc(c1)c2csc(N)n2 PI-24926 [0,1,0,0,0,0|0,1,2]=4 29 B14R2.256 C1=CC=C(C(=C1)C2=CSC(=N2)N)Br PI-31552 [0,1,0,0,0,0|0,1,2]=4 30 B14R2.256 C1=CC=C(C(=C1)C2=CSC(=N2)N)O PI-31551 [0,1,0,0,0,0|0,1,2]=4 31 B14R2.256 CC1=CC=CC=C1C2=CSC(=N2)N PI-31550 [0,1,0,0,0,0|0,1,2]=4 32 B14R2.598 Nc1sc(C)c(n1)c2ccccc2 PI-24787 [0,1,0,0,0,0|0,1,2]=4 33 B14R2.598 O=C1CC(C(=O)O1)c2ccccc2 PI-30072 [0,1,0,0,0,0|2,0,1]=4 34 B12R1.27 CCC(=O)CCC1=CC=CC=C1 PI-33801 [0,0,1,0,0,0|3,0,0]=4 35 B12R1.27 CNC(=S)NCC1=CC=CC=C1 PI-28336 [0,0,1,0,0,0|2,0,1]=4 36 B12R1.27 COC(=O)CSC1=CC=CC=C1 PI-24151 [0,0,1,0,0,0|3,0,0]=4 37 B12R1.107 C1=CC=C(C=C1)C(CC(=O)O)N PI-18757 [0,0,1,0,0,0|3,0,0]=4 38 B12R1.107 C1=CC=C(C=C1)C(CC(=O)O)N PI-32818 [0,0,1,0,0,0|3,0,0]=4 39 B12R1.107 CC(C1=CC=CC=C1)NC(=O)C PI-26590 [0,0,1,0,0,0|1,0,2]=4 40 B12R1.107 CC(N[C@H](C1=CC=CC=C1)C)=O PI-26251 [0,0,1,0,0,0|1,0,2]=4 41 B12R1.107 CC(c1ccccc1)CC(=O)O PI-25588 [0,0,1,0,0,0|2,0,0]=3 42 B12R1.107 N[C@H](c1ccccc1)CC(=O)O PI-18530 [0,0,1,0,0,0|3,0,0]=4 43 B12R1.107 OC(=O)C[C@@H](N)c1ccccc1 PI-18173 [0,0,1,0,0,0|3,0,0]=4 44 B12R1.107 OC(=O)C[C@@H](N)c1ccccc1 PI-18923 [0,0,1,0,0,0|3,0,0]=4 45 B12R1.107 OC(=O)C[C@@H](N)c1ccccc1 PI-18924 [0,0,1,0,0,0|3,0,0]=4 46 B12R1.252 CC(=O)NCCC1=CC=CC=C1 PI-26960 [0,0,1,0,0,0|3,0,0]=4 47 B12R1.252 OC(=O)CCCc1ccccc1 PI-29265 [0,0,1,0,0,0|3,0,0]=4 48 B12R1.252 [O-]C(=O)CCCc1ccccc1 PI-38535 [0,0,1,0,0,0|3,0,0]=4 49 B14R2.19 C1C(NC(=S)O1)CC2=CC=CC=C2 PI-16646 [0,0,0,0,0,1|1,0,1]=3 50 B14R2.19 C1C(NC(=S)O1)CC2=CC=CC=C2 PI-16647 [0,0,0,0,0,1|1,0,1]=3 51 B14R2.19 C1C(NC(=S)S1)CC2=CC=CC=C2 PI-16641 [0,0,0,0,0,1|1,1,1]=4 52 B14R2.19 O=C1OC[C@H](CC2=CC=CC=C2)N1 PI-16270 [0,0,0,0,0,1|1,0,1]=3 53 B14R2.19 O=C1OC[C@H](N1)Cc2ccccc2 PI-10266 [0,0,0,0,0,1|1,0,1]=3 54 B14R2.19 S=C1SC[C@@H](CC2=CC=CC=C2)N1 PI-16642 [0,0,0,0,0,1|1,1,1]=4 55 B14R2.21 Nc1cccc(n1)c2ccccc2 PI-36070 [0,0,0,0,0,1|1,0,2]=4 56 B14R2.68 C1=CC=C(C=C1)C2=CN=C(C=C2)N PI-35677 [0,0,0,0,0,1|1,0,2]=4 57 B14R2.68 C1=CC=C(C=C1)C2=CN=C(C=N2)N PI-29122 [0,0,0,0,0,1|1,0,2]=4 58 B14R2.68 C1C(NCC(=O)O1)C2=CC=CC=C2 PI-10531 [0,0,0,0,0,1|1,0,1]=3 59 B14R2.68 C1C(NCC(=O)O1)C2=CC=CC=C2 PI-10532 [0,0,0,0,0,1|1,0,1]=3 60 B14R2.68 C1CC(=O)CCC1C2=CC=CC=C2 PI-49427 [0,0,0,0,0,1|3,0,0]=4 61 B11R1.91 CC(=NNC1=CC=CC=C1)C PI-44567 [1,0,1,0,0,0|2,0,0]=4 62 B11R1.91 CC(CCC1=CC=CC=C1)N PI-33450 [1,0,1,0,0,0|1,0,1]=4 63 B11R1.91 NC(=S)NCc1ccccc1 PI-20347 [1,0,1,0,0,0|0,1,1]=4 64 B13R1.14 COC(=O)CCC1=CC=C(C=C1)O PI-11989 [0,1,1,0,0,0|2,0,0]=4 65 B13R1.15 COC(=O)CCc1cccc(O)c1 PI-36322 [0,1,1,0,0,0|2,0,0]=4 66 B13R1.42 CCOC(=O)CCc1ccccc1 PI-13752 [0,1,1,0,0,0|2,0,0]=4 67 B13R1.135 COC(=O)C(=C)CC1=CC=CC=C1 PI-33772 [0,1,1,0,0,0|2,0,0]=4 68 B13R1.135 COC(=O)C(CC1=CC=CC=C1)N PI-18139 [0,1,1,0,0,0|2,0,0]=4 69 B13R1.135 COC(=O)C(CC1=CC=CC=C1)O PI-15702 [0,1,1,0,0,0|2,0,0]=4 70 B13R1.135 COC(=O)[C@H](Cc1ccccc1)N PI-13397 [0,1,1,0,0,0|2,0,0]=4 71 B13R1.152 CC(C1=CC=CC=C1)C(C(=O)O)N PI-30943 [0,1,1,0,0,0|2,0,0]=4 72 B13R1.718 C=CC(=O)OCCC1=CC=CC=C1 PI-49342 [0,1,1,0,0,0|2,0,0]=4 73 B13R2.12 C1=CC(=CC=C1C2=NOC=N2)N PI-48820 [1,1,0,0,0,0|1,0,1]=4 74 B15R2.98 C1C(NC(=O)O1)CC2=CC=C(C=C2)N PI-10520 [0,1,0,0,0,1|1,0,1]=4 75 B15R2.98 C1C(NC(=O)O1)CC2=CC=C(C=C2)N PI-42010 [0,1,0,0,0,1|1,0,1]=4 76 B15R2.327 CC1(C(NC(=O)O1)C2=CC=CC=C2)C PI-42030 [0,2,0,0,0,0|1,0,1]=4 77 B15R2.327 CC1(C(NC(=O)O1)C2=CC=CC=C2)C PI-42031 [0,2,0,0,0,0|1,0,1]=4 78 B13R2.1613 C1=CC=C2C(=C1)C=CN=C2CO PI-17163 [0,0,1,1,0,0|1,0,1]=4 79 B13R2.15272 O=C(C1C2=CC=CC=C2C1)OC PI-40939 [0,0,1,1,0,0|2,0,0]=4 80 B13R2.423 OC(=O)[C@@H]1C[C@H]1c2ccccc2 PI-17993 [0,0,1,1,0,0|2,0,0]=4 81 B13R2.163 O=C1CCCc2c(N1)cccc2 PI-22730 [0,0,1,1,0,0|2,0,0]=4 82 B11R1.40 CCC(=O)CC1=CC=CC=C1 PI-47129 [0,0,1,0,1,0|2,0,0]=4 83 B11R1.40 COC(=O)CC1=CC=CC=N1 PI-48279 [0,0,1,0,1,0|2,0,0]=4 84 B11R1.36 C1=CC=C(C=C1)C(C(=O)O)Br PI-12709 [0,0,1,0,1,0|2,0,0]=4 85 B11R1.36 C1=CC=C(C=C1)C(C(=O)O)N PI-18442 [0,0,1,0,1,0|2,0,0]=4 86 B11R1.36 C1=CC=C(C=C1)C(C(=O)O)O PI-33913 [0,0,1,0,1,0|2,0,0]=4 87 B11R1.36 CC(C(=O)O)c1ccccc1 PI-11879 [0,0,1,0,1,0|1,0,0]=3 88 B11R1.36 CC(C1=CC=CC=C1)C(=O)O PI-10358 [0,0,1,0,1,0|1,0,0]=3 89 B11R1.36 C[C@@H](c1ccccc1)C(=O)O PI-10357 [0,0,1,0,1,0|1,0,0]=3 90 B11R1.36 FC(C(=O)O)c1ccccc1 PI-30175 [0,0,1,0,1,0|2,0,0]=4 91 B11R1.36 N[C@@H](c1ccccc1)C(=O)N PI-37984 [0,0,1,0,1,0|1,0,1]=4 92 B11R1.36 O[C@@H](C(=O)O)c1ccccc1 PI-10352 [0,0,1,0,1,0|2,0,0]=4 93 B11R1.36 O[C@@H](c1ccccc1)C(=O)O PI-10351 [0,0,1,0,1,0|2,0,0]=4 94 B11R2.239 C1C(CO1)C2=CC=CC=C2 PI-36427 [1,0,0,0,1,0|0,0,1]=3 95 B11R2.4 N[C@H]1C[C@@H]1c2ccccc2 PI-25120 [0,0,0,0,2,0|0,0,1]=3 96 B13R1.337 C1=CC=C(C=C1)CCCNC(=S)N PI-19984 [0,0,1,0,0,1|2,0,0]=4 97 B13R1.337 C1=CC=C(C=C1)CCCOC(=O)N PI-15744 [0,0,1,0,0,1|1,0,0]=3 98 B13R1.337 C1=CC=C(C=C1)OCCOC(=O)Cl PI-42238 [0,0,1,0,0,1|2,0,0]=4