0 B12R2.252 OB(c1sc2c(c1)scc2)O PI-36816 [0,0,0,0,0,0|2,0,1]=3 1 B12R2.252 OC(=O)c1sc2c(c1)scc2 PI-24150 [0,0,0,0,0,0|1,0,0]=1 2 B13R2.531 COC(=O)C1=CC2=C(S1)C=CS2 PI-42062 [0,1,0,0,0,0|1,0,0]=2 3 B11R1.35 C1=COC(=C1)CC(C(=O)O)N PI-43398 [0,0,1,0,0,0|0,1,2]=4 4 B11R1.35 C1=COC(=C1)CC(C(=O)O)N PI-43461 [0,0,1,0,0,0|0,1,2]=4 5 B11R1.35 C1=CSC(=C1)CC(C(=O)O)N PI-25746 [0,0,1,0,0,0|0,0,2]=3 6 B11R1.35 C1=CSC(=N1)CC(C(=O)O)N PI-19173 [0,0,1,0,0,0|1,0,2]=4 7 B11R1.35 C1=CSC=C1CC(C(=O)O)N PI-25186 [0,0,1,0,0,0|2,0,1]=4 8 B11R1.35 C1=CSC=C1CC(C(=O)O)N PI-25492 [0,0,1,0,0,0|2,0,1]=4 9 B11R1.35 OC(=O)[C@H](Cc1cccs1)N PI-25369 [0,0,1,0,0,0|0,0,2]=3 10 B11R1.90 CC1=C(N=CN1)C=CC(=O)O PI-36284 [0,0,1,0,0,0|3,0,0]=4 11 B13R2.430 C1=CC2=C(C=CN2)C=C1C(=O)O PI-22773 [0,0,0,0,0,1|2,0,0]=3 12 B13R2.430 C1=CC2=C(C=CO2)C=C1C(=O)O PI-17138 [0,0,0,0,0,1|1,1,0]=3 13 B13R2.430 C1=CC2=C(C=CS2)C=C1[N+](=O)[O-] PI-14309 [0,0,0,0,0,1|2,0,1]=4 14 B13R2.430 OC(=O)C1=CC2=C(C=CO2)C=C1 PI-41286 [0,0,0,0,0,1|1,1,0]=3 15 B13R2.430 OC(=O)c1ccc2c(c1)[nH]cc2 PI-22785 [0,0,0,0,0,1|2,0,0]=3 16 B13R2.430 OC(=O)c1ccc2c(c1)nc[nH]2 PI-36815 [0,0,0,0,0,1|3,0,0]=4 17 B13R2.430 OC(=O)c1ccc2c(c1)scn2 PI-14813 [0,0,0,0,0,1|2,0,0]=3 18 B13R2.430 OC(=O)c1ccc2nccn2c1 PI-36394 [0,0,0,0,0,1|3,0,0]=4 19 B13R2.430 OC(=O)c1ccc2ncoc2c1 PI-36024 [0,0,0,0,0,1|2,1,0]=4 20 B13R2.430 OC(=O)c1ccn2ccnc2c1 PI-36393 [0,0,0,0,0,1|3,0,0]=4 21 B13R2.435 C1=C2C(=CC=C1)[NH]C(=N2)C(=O)O PI-35441 [0,0,0,0,0,1|2,0,0]=3 22 B13R2.435 C1=CC=C2C(=C1)C=C(N2)C(=O)O PI-22728 [0,0,0,0,0,1|1,0,0]=2 23 B13R2.435 C1=CC=C2C(=C1)C=C(O2)C(=O)Cl PI-14800 [0,0,0,0,0,1|3,0,0]=4 24 B13R2.435 C1=CC=C2C(=C1)C=C(O2)C(=O)O PI-30651 [0,0,0,0,0,1|2,0,0]=3 25 B13R2.435 C1=CC=C2C(=C1)C=C(S2)C(=O)N PI-26819 [0,0,0,0,0,1|3,0,0]=4 26 B13R2.435 C1=CC=C2C(=C1)C=C(S2)C(=O)O PI-14824 [0,0,0,0,0,1|2,0,0]=3 27 B13R2.435 C1C(NC2=CC=CC=C21)C(=O)O PI-12890 [0,0,0,0,0,1|1,0,2]=4 28 B13R2.435 C1C(NC2=CC=CC=C21)C(=O)O PI-22729 [0,0,0,0,0,1|1,0,2]=4 29 B13R2.435 CC(=O)C1=CC2=CC=CC=C2S1 PI-18361 [0,0,0,0,0,1|3,0,0]=4 30 B13R2.435 CC(=O)C1=NC2=CC=CC=C2N1 PI-11776 [0,0,0,0,0,1|3,0,0]=4 31 B13R2.435 CC(=O)c1cc2c(o1)cccc2 PI-29182 [0,0,0,0,0,1|3,0,0]=4 32 B13R2.435 O=C(C=1NC2=C(C1)C=CC=C2)C PI-46721 [0,0,0,0,0,1|2,0,0]=3 33 B13R2.435 O=C(Cl)C1=CC2=CC=CC=C2S1 PI-26615 [0,0,0,0,0,1|3,0,0]=4 34 B13R2.435 OC(=O)[C@@H]1Cc2c(N1)cccc2 PI-10816 [0,0,0,0,0,1|1,0,2]=4 35 B10R1.66 C1=COC=C1C=CC(=O)O PI-17379 [1,0,1,0,0,0|1,1,0]=4 36 B10R1.66 C1=CSC(=C1)C=C[N+](=O)[O-] PI-24337 [1,0,1,0,0,0|1,0,1]=4 37 B10R1.66 C1=CSC(=C1)C=C[N+](=O)[O-] PI-31466 [1,0,1,0,0,0|1,0,1]=4 38 B10R1.66 C1=CSC=C1C=CC(=O)O PI-29082 [1,0,1,0,0,0|1,0,0]=3 39 B10R1.66 CC(=O)C=CC1=CC=CO1 PI-17492 [1,0,1,0,0,0|1,1,0]=4 40 B10R1.66 CC(=O)C=CC1=CC=CS1 PI-29954 [1,0,1,0,0,0|1,0,0]=3 41 B10R1.66 OC(=O)CCc1cccs1 PI-24513 [1,0,1,0,0,0|0,0,2]=4 42 B10R1.66 OC(=O)\C=C\c1c[nH]cn1 PI-27057 [1,0,1,0,0,0|2,0,0]=4 43 B10R1.66 OC(=O)\C=C\c1ccco1 PI-28626 [1,0,1,0,0,0|0,1,0]=3 44 B10R1.66 OC(=O)\C=C\c1ccco1 PI-31027 [1,0,1,0,0,0|0,1,0]=3 45 B10R1.66 OC(=O)\C=C\c1cccs1 PI-28053 [1,0,1,0,0,0|0,0,0]=2 46 B10R1.66 OC(=O)\C=C\c1cccs1 PI-39126 [1,0,1,0,0,0|0,0,0]=2 47 B10R1.31 C1=C(SC(=C1)C(=O)O)C=O PI-29607 [1,0,1,0,0,0|1,1,0]=4 48 B10R1.31 N#Cc1c[nH]c(c1)C(=O)O PI-36278 [1,0,1,0,0,0|1,0,1]=4 49 B10R1.31 O=Cc1ccc([nH]1)C(=O)O PI-36297 [1,0,1,0,0,0|0,1,0]=3 50 B10R1.31 O=Cc1ccc(o1)C(=O)O PI-17709 [1,0,1,0,0,0|1,1,0]=4 51 B10R2.2 BrC1=CC2=C(C=CS2)S1 PI-37173 [2,0,0,0,0,0|2,0,0]=4 52 B12R1.298 C1=CSC(=C1)C=C(C#N)C(=O)O PI-20903 [0,1,1,0,0,0|0,0,1]=3 53 B14R2.601 C1=CC2=C(C=C1C(=O)O)SC(=N2)N PI-45308 [0,1,0,0,0,1|2,0,0]=4 54 B14R2.601 O=C(C1=CC=C2N=C(Br)SC2=C1)O PI-46683 [0,1,0,0,0,1|2,0,0]=4 55 B14R2.966 COC(=O)C1=CC2=C(C=C1)C=CN2 PI-10019 [0,1,0,0,0,1|2,0,0]=4 56 B14R2.966 COC(=O)C1=CC2=C(C=C1)NC=C2 PI-16831 [0,1,0,0,0,1|2,0,0]=4 57 B14R2.966 COC(=O)C1=CC2=C(C=CO2)C=C1 PI-41676 [0,1,0,0,0,1|1,1,0]=4 58 B14R2.5719 O=C(C1=CC2=C(C=C1)C(Br)=CN2)O PI-46771 [0,1,0,0,0,1|2,0,0]=4 59 B14R2.5998 C1=CSC2=C1C(=O)C(=CN2)C(=O)O PI-31582 [0,1,0,0,0,1|1,0,0]=3 60 B14R2.24358 O=C(C1=CC2=C(NC=C2Br)C=C1)O PI-46706 [0,1,0,0,0,1|2,0,0]=4 61 B14R2.450 C1=CC=C2C(=C1)C(=C(S2)C(=O)O)Cl PI-23150 [0,1,0,0,0,1|2,0,0]=4 62 B14R2.450 CC1=C(OC2=CC=CC=C12)C(=O)O PI-29392 [0,1,0,0,0,1|2,0,0]=4 63 B14R2.450 OC(=O)c1cc2c(n1C)cccc2 PI-18229 [0,1,0,0,0,1|1,0,0]=3 64 B14R2.972 COC(=O)C1=CC2=CC=CC=C2N1 PI-12804 [0,1,0,0,0,1|1,0,0]=3 65 B14R2.972 COC(=O)C1=CC2=CC=CC=C2S1 PI-29365 [0,1,0,0,0,1|2,0,0]=4 66 B14R2.4529 Brc1ccc2c(c1)cc([nH]2)C(=O)O PI-10002 [0,1,0,0,0,1|1,0,0]=3 67 B14R2.4529 C1=CC2=C(C=C1Br)C=C(O2)C(=O)O PI-17688 [0,1,0,0,0,1|2,0,0]=4 68 B14R2.4529 C1=CC2=C(C=C1Br)NC(=C2)C(=O)O PI-10007 [0,1,0,0,0,1|1,0,0]=3 69 B14R2.4529 C1=CC2=C(C=C1Br)NC(=N2)C(=O)O PI-47256 [0,1,0,0,0,1|2,0,0]=4 70 B14R2.4529 C1=CC2=C(C=C1Br)SC(=C2)C(=O)O PI-42061 [0,1,0,0,0,1|2,0,0]=4 71 B14R2.4529 C1=CC2=C(C=C1Cl)C=C(O2)C(=O)O PI-23140 [0,1,0,0,0,1|2,0,0]=4 72 B14R2.4529 C1=CC2=C(C=C1O)C=C(N2)C(=O)O PI-10315 [0,1,0,0,0,1|1,0,0]=3 73 B14R2.4529 CC1=CC2=C(C=C1)SC(=C2)C(=O)O PI-29153 [0,1,0,0,0,1|2,0,0]=4 74 B14R2.4529 Clc1ccc2c(c1)[nH]c(c2)C(=O)O PI-10009 [0,1,0,0,0,1|1,0,0]=3 75 B14R2.4529 Clc1ccc2c(c1)cc([nH]2)C(=O)O PI-20324 [0,1,0,0,0,1|1,0,0]=3 76 B14R2.4529 Fc1ccc2[nH]c(cc2c1)C(=O)O PI-21782 [0,1,0,0,0,1|1,0,0]=3 77 B14R2.4529 Fc1ccc2c(c1)[nH]c(c2)C(=O)O PI-22585 [0,1,0,0,0,1|1,0,0]=3 78 B14R2.4529 O=C(C1=CC2=CC(N)=CC=C2O1)O PI-42299 [0,1,0,0,0,1|2,0,0]=4 79 B14R2.7969 CC1=C2C(=CC=C1)C=C(N2)C(=O)O PI-18274 [0,1,0,0,0,1|1,0,0]=3 80 B14R2.7969 CC1=C2C(=CC=C1)NC(=N2)C(=O)O PI-34760 [0,1,0,0,0,1|2,0,0]=4 81 B14R2.7969 O=C(C=1NC2=C(C1)C(=CC=C2)Br)O PI-46704 [0,1,0,0,0,1|1,0,0]=3 82 B14R2.7969 OC(=O)c1cc2c(C)cccc2[nH]1 PI-22816 [0,1,0,0,0,1|1,0,0]=3 83 B14R2.7969 OC(=O)c1sc2cccc(F)c2c1 PI-23464 [0,1,0,0,0,1|2,0,0]=4 84 B14R2.839 CCOC(=O)C1=CC2=C(N1)C=CS2 PI-34725 [0,2,0,0,0,0|0,0,0]=2 85 B14R2.10637 COC(=O)c1cc2c([nH]1)c(cs2)Br PI-38797 [0,2,0,0,0,0|0,0,0]=2 86 B12R2.1362 C1=CSC2=C1SC=C2C(=O)O PI-42064 [0,0,1,1,0,0|2,0,0]=4 87 B10R1.23 OC(=O)C(=O)c1cccs1 PI-12233 [0,0,1,0,1,0|1,0,0]=3 88 B12R1.43 C1=CC=C(C=C1)C=C(C(=O)O)F PI-25464 [0,0,1,0,0,1|2,0,0]=4 89 B12R1.43 C=C(C(=O)O)Cc1ccccc1 PI-12179 [0,0,1,0,0,1|2,0,0]=4 90 B12R1.43 CC(=CC1=CC=CC=C1)C(=O)O PI-25085 [0,0,1,0,0,1|2,0,0]=4 91 B12R1.125 C1=CC=C(C(=C1)C=CC(=O)O)Cl PI-23702 [0,0,1,0,0,1|2,0,0]=4 92 B12R1.125 C1=CC=C(C(=C1)C=CC(=O)O)F PI-31196 [0,0,1,0,0,1|2,0,0]=4 93 B12R1.125 O=C(O)\C=C\C1=CC=CC=C1O PI-11520 [0,0,1,0,0,1|2,0,0]=4 94 B12R1.125 OC(=O)\C=C\c1ccccc1C PI-11522 [0,0,1,0,0,1|2,0,0]=4 95 B12R1.226 C1=CC(=CC(=C1)Cl)C=CC(=O)O PI-11920 [0,0,1,0,0,1|2,0,0]=4 96 B12R1.226 C1=CC(=CC(=C1)F)C=CC(=O)O PI-31202 [0,0,1,0,0,1|2,0,0]=4 97 B12R1.226 C1=CC(=CC(=C1)O)C=CC(=O)O PI-11521 [0,0,1,0,0,1|2,0,0]=4 98 B12R1.226 CC1=CC(=CC=C1)C=CC(=O)O PI-30448 [0,0,1,0,0,1|2,0,0]=4 99 B12R1.226 OC(=O)\C=C\c1cccc(c1)Br PI-20686 [0,0,1,0,0,1|2,0,0]=4 100 B12R2.32 C1=CC=C2C(=C1)C=C(N2)CO PI-45001 [1,0,0,0,0,1|1,0,1]=4 101 B12R2.32 C1=CC=C2C(=C1)C=C(O2)C=O PI-16469 [1,0,0,0,0,1|2,0,0]=4 102 B12R2.32 C1=CC=C2C(=C1)C=C(S2)C=O PI-29507 [1,0,0,0,0,1|2,0,0]=4 103 B12R2.32 O=Cc1cc2ccccc2[nH]1 PI-31918 [1,0,0,0,0,1|1,0,0]=3 104 B12R2.32 O=Cc1nc2c([nH]1)cccc2 PI-14803 [1,0,0,0,0,1|2,0,0]=4 105 B12R2.44 C1=CC(=CC2=C1C=CN2)C=O PI-16830 [1,0,0,0,0,1|2,0,0]=4 106 B12R2.44 C1=CC2=C(C=CN2)C=C1C=O PI-16829 [1,0,0,0,0,1|2,0,0]=4 107 B12R2.44 C1=CC2=C(C=CO2)C=C1C=O PI-19018 [1,0,0,0,0,1|1,1,0]=4 108 B12R2.44 O=Cc1ccc2sccc2c1 PI-29029 [1,0,0,0,0,1|1,0,0]=3 109 B14R2.781 C1=CC=C2C(=C1)N=CC(=N2)C(=O)O PI-16186 [0,0,0,0,0,2|1,0,1]=4 110 B14R2.781 C1=CC=C2C=NC(=CC2=C1)C(=O)O PI-17895 [0,0,0,0,0,2|1,0,1]=4 111 B14R2.781 C1=CC=C2C=NC(=CC2=C1)C(=O)O PI-17896 [0,0,0,0,0,2|1,0,1]=4 112 B14R2.781 OC(=O)c1ccc2c(n1)cccc2 PI-16485 [0,0,0,0,0,2|1,0,1]=4 113 B14R2.781 OC(=O)c1ccc2c(n1)ccnc2 PI-14583 [0,0,0,0,0,2|1,0,1]=4 114 B14R2.781 OC(=O)c1ccc2cccnc2n1 PI-14584 [0,0,0,0,0,2|1,0,1]=4 115 B14R2.781 OC(=O)c1ccc2ncccc2c1 PI-16198 [0,0,0,0,0,2|2,0,0]=4 116 B14R2.781 OC(=O)c1cnc2c(c1)cccc2 PI-29823 [0,0,0,0,0,2|1,0,1]=4 117 B14R2.768 O=C(O)CC=1NC2=C(C1)C=CC=C2 PI-46717 [0,0,0,0,0,2|1,0,0]=3