0 B12R1.32 CN(CC#C)CC1=CC=CC=C1 PI-28358 [0,0,0,0,0,0|3,0,1]=4 1 B12R1.32 COCC(CC1=CC=CC=C1)N PI-19806 [0,0,0,0,0,0|4,0,0]=4 2 B11R1.28 C1=CC=C(C=C1)CCCCBr PI-13248 [1,0,0,0,0,0|2,0,1]=4 3 B11R1.28 C1=CC=C(C=C1)CCCCO PI-12011 [1,0,0,0,0,0|1,0,2]=4 4 B11R1.28 CCCCCC1=CC=CC=C1 PI-12353 [1,0,0,0,0,0|2,0,1]=4 5 B11R1.40 C1=CC=C(C=C1)C=C(C=O)Br PI-12957 [1,0,0,0,0,0|1,0,2]=4 6 B11R1.40 C1=CC=C(C=C1)CC(=O)NN PI-30983 [1,0,0,0,0,0|2,0,1]=4 7 B11R1.40 C1=CC=C(C=C1)CC(CN)N PI-19951 [1,0,0,0,0,0|2,0,1]=4 8 B11R1.40 OC[C@@H](Cc1ccccc1)N PI-16474 [1,0,0,0,0,0|1,0,2]=4 9 B11R1.40 OC[C@H](Cc1ccccc1)N PI-16635 [1,0,0,0,0,0|1,0,2]=4 10 B13R1.348 CC(=CC1=CC=CC=C1)CC(=O)N PI-17442 [0,1,0,0,0,0|1,0,2]=4 11 B13R1.348 OC(=O)C[C@@H](N)Cc1ccccc1 PI-13008 [0,1,0,0,0,0|2,0,0]=3 12 B13R1.348 OC(=O)C[C@H](N)Cc1ccccc1 PI-13007 [0,1,0,0,0,0|2,0,0]=3 13 B13R2.25 C1C(C1N=C=O)C2=CC=CC=C2 PI-26817 [0,0,0,1,0,0|0,0,2]=3 14 B13R2.31 O=C1CC(OC2=CC=CC=C2)C1 PI-46663 [0,0,0,1,0,0|2,0,0]=3 15 B13R2.64 C1C=CCN1CC2=CC=CC=C2 PI-40179 [0,0,0,1,0,0|3,0,0]=4 16 B13R2.135 CC1=C(C2=CC=CC=C2N1)C=O PI-10994 [0,0,0,1,0,0|2,0,1]=4 17 B13R2.328 C1=CC=C2C(=C1)C(=O)NC(=S)N2 PI-29128 [0,0,0,1,0,0|2,0,1]=4 18 B13R2.328 C1C2=CC=CC=C2C(=O)NC1=O PI-40295 [0,0,0,1,0,0|1,0,1]=3 19 B13R2.328 CC1=NC2=CC=CC=C2C(=O)O1 PI-26707 [0,0,0,1,0,0|2,0,1]=4 20 B13R2.328 O=C1OC(=O)c2c(C1)cccc2 PI-16185 [0,0,0,1,0,0|2,0,1]=4 21 B10R1.17 C1=CC=C(C=C1)NNC=O PI-29787 [2,0,0,0,0,0|1,0,0]=3 22 B10R1.17 C=CCOc1ccccc1 PI-36466 [2,0,0,0,0,0|2,0,0]=4 23 B10R1.17 CNCCC1=CC=CC=N1 PI-13780 [2,0,0,0,0,0|1,0,1]=4 24 B10R1.17 CNCCC1=CC=CC=N1 PI-13781 [2,0,0,0,0,0|1,0,1]=4 25 B10R1.17 CNCCc1ccncc1 PI-12002 [2,0,0,0,0,0|1,0,1]=4 26 B10R1.17 ClCCCc1ccccc1 PI-33374 [2,0,0,0,0,0|1,0,1]=4 27 B10R1.17 NCCCc1ccccc1 PI-11351 [2,0,0,0,0,0|1,0,1]=4 28 B10R1.17 O=CC#Cc1ccccc1 PI-33868 [2,0,0,0,0,0|0,0,2]=4 29 B10R1.18 CC(=O)CC1=CC=NC=C1 PI-24530 [2,0,0,0,0,0|1,0,1]=4 30 B10R1.18 CC(=O)C[N+]1=CC=CC=C1 PI-17935 [2,0,0,0,0,0|1,0,1]=4 31 B10R1.18 CC(=O)C[N+]1=CC=CC=C1 PI-30609 [2,0,0,0,0,0|1,0,1]=4 32 B10R1.18 CC(C)NC1=CC=CC=C1 PI-11279 [2,0,0,0,0,0|1,0,1]=4 33 B10R1.18 CC(CC1=NC=CC=C1)=O PI-41787 [2,0,0,0,0,0|1,0,1]=4 34 B10R1.18 CC(Cc1ccccn1)C PI-13337 [2,0,0,0,0,0|1,0,1]=4 35 B12R1.8 O=CCCOCc1ccccc1 PI-39298 [1,1,0,0,0,0|1,0,0]=3 36 B12R1.252 C1=CC=C(C=C1)CNCC(=O)O PI-28809 [1,1,0,0,0,0|2,0,0]=4 37 B12R1.252 C1=CC=C(C=C1)OCCC(=O)O PI-32597 [1,1,0,0,0,0|2,0,0]=4 38 B12R1.252 CC(=O)CSCC1=CC=CC=C1 PI-12794 [1,1,0,0,0,0|2,0,0]=4 39 B12R1.252 CC(=O)NCCC1=CC=CC=C1 PI-26960 [1,1,0,0,0,0|0,0,0]=2 40 B12R1.252 ClC(=O)COCc1ccccc1 PI-35826 [1,1,0,0,0,0|2,0,0]=4 41 B12R1.252 OC(=O)CCCc1ccccc1 PI-29265 [1,1,0,0,0,0|1,0,0]=3 42 B12R1.252 OC(=O)CNCc1ccccc1 PI-27252 [1,1,0,0,0,0|2,0,0]=4 43 B12R1.252 OC(=O)COCc1ccccc1 PI-33690 [1,1,0,0,0,0|2,0,0]=4 44 B12R1.252 [O-]C(=O)CCCc1ccccc1 PI-38535 [1,1,0,0,0,0|1,0,0]=3 45 B12R1.43 C1=CC(=CN=C1)CC(C(=O)O)N PI-14958 [1,1,0,0,0,0|2,0,0]=4 46 B12R1.43 C1=CC=C(C=C1)CC(C(=O)N)N PI-41047 [1,1,0,0,0,0|1,0,0]=3 47 B12R1.43 C1=CC=C(C=C1)CC(C(=O)N)N PI-42203 [1,1,0,0,0,0|1,0,0]=3 48 B12R1.43 C1=CC=C(C=C1)CC(C(=O)O)O PI-10517 [1,1,0,0,0,0|1,0,0]=3 49 B12R1.43 C1=CC=C(C=C1)CC(C(=O)O)O PI-46947 [1,1,0,0,0,0|1,0,0]=3 50 B12R1.43 C1=CC=NC(=C1)CC(C(=O)O)N PI-14954 [1,1,0,0,0,0|2,0,0]=4 51 B12R1.43 C=C(C(=O)O)Cc1ccccc1 PI-12179 [1,1,0,0,0,0|0,0,2]=4 52 B12R1.43 CC(=CC1=CC=CC=C1)C(=O)Cl PI-24345 [1,1,0,0,0,0|0,0,2]=4 53 B12R1.43 CC(=CC1=CC=CC=C1)C(=O)O PI-25085 [1,1,0,0,0,0|0,0,2]=4 54 B12R1.43 CC(Oc1ccccc1)C(=O)O PI-32598 [1,1,0,0,0,0|1,0,0]=3 55 B12R1.43 N[C@@H](C(=O)O)Cc1ccccc1 PI-31261 [1,1,0,0,0,0|1,0,0]=3 56 B12R1.43 N[C@@H](C(=O)O)Cc1ccncc1 PI-25509 [1,1,0,0,0,0|2,0,0]=4 57 B12R1.43 N[C@@H](Cc1ccncc1)C(=O)O PI-25508 [1,1,0,0,0,0|2,0,0]=4 58 B12R1.43 O=C(C(=O)O)Cc1ccccc1 PI-12929 [1,1,0,0,0,0|1,0,1]=4 59 B12R1.43 OC(=O)[C@@H](Cc1ccccn1)N PI-14955 [1,1,0,0,0,0|2,0,0]=4 60 B12R1.43 OC(=O)[C@@H](Cc1cccnc1)N PI-14959 [1,1,0,0,0,0|2,0,0]=4 61 B12R1.43 O[C@@H](C(=O)O)Cc1ccccc1 PI-28788 [1,1,0,0,0,0|1,0,0]=3 62 B12R1.118 OCC(CO)Cc1ccccc1 PI-24129 [1,1,0,0,0,0|0,0,2]=4 63 B12R1.16 CC(C1=CC=C(C=C1)Br)N=C=O PI-26151 [0,1,0,0,1,0|0,0,2]=4 64 B12R1.16 CC(C1=CC=C(C=C1)Br)N=C=O PI-26801 [0,1,0,0,1,0|0,0,2]=4 65 B12R1.107 C1=CC=C(C=C1)C(CC(=O)O)N PI-18757 [0,1,0,0,1,0|2,0,0]=4 66 B12R1.107 C1=CC=C(C=C1)C(CC(=O)O)N PI-32818 [0,1,0,0,1,0|2,0,0]=4 67 B12R1.107 CC(C1=CC=CC=C1)NC(=O)C PI-26590 [0,1,0,0,1,0|0,0,0]=2 68 B12R1.107 CC(N[C@H](C1=CC=CC=C1)C)=O PI-26251 [0,1,0,0,1,0|0,0,0]=2 69 B12R1.107 CC(c1ccccc1)CC(=O)O PI-25588 [0,1,0,0,1,0|1,0,0]=3 70 B12R1.107 N[C@H](c1ccccc1)CC(=O)O PI-18530 [0,1,0,0,1,0|2,0,0]=4 71 B12R1.107 OC(=O)C[C@@H](N)c1ccccc1 PI-18173 [0,1,0,0,1,0|2,0,0]=4 72 B12R1.107 OC(=O)C[C@@H](N)c1ccccc1 PI-18923 [0,1,0,0,1,0|2,0,0]=4 73 B12R1.107 OC(=O)C[C@@H](N)c1ccccc1 PI-18924 [0,1,0,0,1,0|2,0,0]=4 74 B14R1.818 C1=CC=C(C=C1)CCC(CC(=O)O)N PI-30154 [0,1,0,0,0,1|2,0,0]=4 75 B14R1.818 C1=CC=C(C=C1)CCC(CC(=O)O)N PI-30979 [0,1,0,0,0,1|2,0,0]=4 76 B14R1.818 C1=CC=C(C=C1)CCC(CC(=O)O)N PI-43664 [0,1,0,0,0,1|2,0,0]=4 77 B14R1.698 C1=CC(=CC=C1CC(CC(=O)O)N)Br PI-43741 [0,2,0,0,0,0|2,0,0]=4 78 B14R1.698 CC(C)NC(C)CC1=CC=C(C=C1)Br PI-14460 [0,2,0,0,0,0|1,0,1]=4 79 B14R1.698 CC(C)NC(C)CC1=CC=C(C=C1)I PI-19068 [0,2,0,0,0,0|1,0,1]=4 80 B14R1.698 CC1=CC=C(C=C1)CC(CC(=O)O)N PI-26220 [0,2,0,0,0,0|2,0,0]=4 81 B14R1.698 OC(=O)C[C@@H](N)Cc1ccc(Cl)cc1 PI-26505 [0,2,0,0,0,0|2,0,0]=4 82 B14R1.980 C1=CC=C(C=C1)CC(C(=O)O)NC=O PI-30114 [0,2,0,0,0,0|0,0,1]=3 83 B14R1.980 C1=CC=C(C=C1)CC(C(=O)O)NC=O PI-33240 [0,2,0,0,0,0|0,0,1]=3 84 B14R1.980 C1=CC=C(C=C1)CC(C(=O)O)NC=O PI-33241 [0,2,0,0,0,0|0,0,1]=3 85 B14R1.425 C1=CC=C(C=C1)CC(C(C(=O)O)O)N PI-26096 [0,2,0,0,0,0|2,0,0]=4 86 B14R1.425 N[C@@H]([C@@H](C(=O)O)O)Cc1ccccc1 PI-36921 [0,2,0,0,0,0|2,0,0]=4 87 B14R1.337 C1=CC=C(C(=C1)CC(CC(=O)O)N)Cl PI-26366 [0,2,0,0,0,0|2,0,0]=4 88 B14R1.337 C1=CC=C(C(=C1)CC(CC(=O)O)N)F PI-26344 [0,2,0,0,0,0|2,0,0]=4 89 B12R2.1 C1=CC=C2C(=C1)N=NN2C=O PI-47021 [1,0,0,1,0,0|2,0,0]=4 90 B12R2.1081 C1=CC=CC2=C1C(=O)NC=C2 PI-11697 [1,0,0,1,0,0|0,0,2]=4 91 B12R2.1081 C1CC2=CC=CC=C2C(=O)C1 PI-32512 [1,0,0,1,0,0|1,0,0]=3 92 B12R2.1081 C1CNC(=O)C2=CC=CC=C21 PI-35016 [1,0,0,1,0,0|0,0,0]=2 93 B12R2.1081 C1CNC2=CC=CC=C2C1=O PI-44146 [1,0,0,1,0,0|2,0,0]=4 94 B12R2.1081 C1CSC2=CC=CC=C2C1=O PI-44168 [1,0,0,1,0,0|2,0,0]=4 95 B12R2.1081 N1=CC=CC2=C1C(CCC2)=O PI-42243 [1,0,0,1,0,0|2,0,0]=4 96 B12R2.1081 O=C1CCCc2ncccc12 PI-36251 [1,0,0,1,0,0|2,0,0]=4 97 B12R2.1081 O=C1CCOc2c1cccc2 PI-10312 [1,0,0,1,0,0|2,0,0]=4 98 B12R2.1081 O=C1NN=NC2=CC=CC=C12 PI-40803 [1,0,0,1,0,0|2,0,0]=4 99 B12R2.18 C1C(C(=O)C2=CC=CC=C21)Br PI-30227 [1,0,0,1,0,0|1,0,0]=3 100 B12R2.18 CC1N(N)C2=C(C=CC=C2)C1 PI-36643 [1,0,0,1,0,0|1,0,0]=3 101 B12R2.18 NN1C(C)Cc2ccccc12 PI-16793 [1,0,0,1,0,0|1,0,0]=3 102 B12R2.32 CNC1CC2=CC=CC=C2C1 PI-42263 [1,0,0,1,0,0|0,0,1]=3 103 B12R2.2028 C1=CC=C2C(=C1)C(OC2=O)Br PI-22576 [0,0,0,1,1,0|2,0,0]=4 104 B12R2.2028 C1=CC=C2C(=C1)C(OC2=O)O PI-44675 [0,0,0,1,1,0|2,0,0]=4 105 B12R2.2028 O=C1NC(=O)c2c1cccc2 PI-33124 [0,0,0,1,1,0|1,0,1]=4 106 B14R2.101 C1CC(NC1)CNC2=CC=CC=C2 PI-17001 [0,0,0,1,0,1|1,0,1]=4 107 B14R2.436 O=C1CC(OCc2ccccc2)C1 PI-36865 [0,0,0,1,0,1|1,0,0]=3 108 B14R2.598 C1=CC=C(C=C1)C2C(=O)NC(=O)N2 PI-25957 [0,0,0,1,0,1|1,0,1]=4 109 B14R2.8235 CC1CC(=O)C2=C(O1)C=CC(=C2)F PI-23757 [0,1,0,1,0,0|2,0,0]=4 110 B14R2.6 C1CCC(CN1)Cc2ccccc2 PI-13268 [0,1,0,1,0,0|1,0,1]=4 111 B14R2.19 C1C(NC(=S)O1)CC2=CC=CC=C2 PI-16646 [0,1,0,1,0,0|0,0,1]=3 112 B14R2.19 C1C(NC(=S)O1)CC2=CC=CC=C2 PI-16647 [0,1,0,1,0,0|0,0,1]=3 113 B14R2.19 C1C(NC(=S)S1)CC2=CC=CC=C2 PI-16641 [0,1,0,1,0,0|0,1,0]=3 114 B14R2.19 O=C1CCN(C1)Cc2ccccc2 PI-42677 [0,1,0,1,0,0|2,0,0]=4 115 B14R2.19 O=C1OC[C@H](CC2=CC=CC=C2)N1 PI-16270 [0,1,0,1,0,0|0,0,0]=2 116 B14R2.19 O=C1OC[C@H](N1)Cc2ccccc2 PI-10266 [0,1,0,1,0,0|0,0,0]=2 117 B14R2.19 S=C1SC[C@@H](CC2=CC=CC=C2)N1 PI-16642 [0,1,0,1,0,0|0,1,0]=3 118 B10R1.15 C1=CC=C(C=C1)C(=O)C=O PI-30054 [1,0,0,0,1,0|1,0,1]=4 119 B10R1.15 CC(C1=CC=CC=C1)NC PI-26776 [1,0,0,0,1,0|0,0,1]=3 120 B10R1.15 CC(CN)C1=CC=CC=C1 PI-10356 [1,0,0,0,1,0|1,0,1]=4 121 B10R1.15 C[C@H](CN)c1ccccc1 PI-10355 [1,0,0,0,1,0|1,0,1]=4