0 B14R1.3 C1=CC(=CC=C1CC(C(=O)O)N)C#N PI-43553 [0,0,0,0,0,0|3,0,1]=4 1 B14R1.3 C1=CC(=CC=C1CC(C(=O)O)N)C#N PI-43704 [0,0,0,0,0,0|3,0,1]=4 2 B14R1.3 CN(C)C(=O)CC1=CC=C(C=C1)OC PI-10961 [0,0,0,0,0,0|3,0,0]=3 3 B14R1.3 COC1=CC=C(C=C1)CC(C(=O)O)N PI-28493 [0,0,0,0,0,0|1,0,1]=2 4 B14R1.3 COC1=CC=C(C=C1)NC(=S)C(=O)N PI-16317 [0,0,0,0,0,0|2,1,0]=3 5 B14R1.3 COc1ccc(cc1)C[C@H](N)C(=O)O PI-16294 [0,0,0,0,0,0|1,0,1]=2 6 B14R1.3 COc1ccc(cc1)C[C@H](N)C(=O)O PI-28013 [0,0,0,0,0,0|1,0,1]=2 7 B13R1.3 C1=CC(=CC=C1C=CC(=O)O)C#N PI-20293 [1,0,0,0,0,0|2,0,1]=4 8 B13R1.3 COC1=CC=C(C=C1)CCC(=O)O PI-11503 [1,0,0,0,0,0|0,0,1]=2 9 B13R1.3 COC1=CC=C(C=C1)OCC(=O)N PI-29464 [1,0,0,0,0,0|2,0,1]=4 10 B13R1.3 COC1=CC=C(C=C1)OCC(=O)O PI-32588 [1,0,0,0,0,0|1,0,1]=3 11 B13R1.3 COC1=CC=C(C=C1)\C=C\[N+](=O)[O-] PI-46513 [1,0,0,0,0,0|1,0,2]=4 12 B13R1.3 O=Cc1ccc(cc1)\C=C\C(=O)O PI-12941 [1,0,0,0,0,0|2,0,1]=4 13 B13R1.5 COC1=CC=C(C=C1)CC(=O)NN PI-50357 [1,0,0,0,0,0|2,0,0]=3 14 B13R1.5 COC1=CC=C(C=C1)CC(=O)OC PI-50355 [1,0,0,0,0,0|2,0,0]=3 15 B13R1.133 C1=CC(=CC=C1CC(C(=O)O)N)Br PI-28307 [1,0,0,0,0,0|2,0,1]=4 16 B13R1.133 C1=CC(=CC=C1CC(C(=O)O)N)Br PI-28700 [1,0,0,0,0,0|2,0,1]=4 17 B13R1.133 C1=CC(=CC=C1CC(C(=O)O)N)Cl PI-10516 [1,0,0,0,0,0|2,0,1]=4 18 B13R1.133 C1=CC(=CC=C1CC(C(=O)O)N)Cl PI-28142 [1,0,0,0,0,0|2,0,1]=4 19 B13R1.133 C1=CC(=CC=C1CC(C(=O)O)N)F PI-18608 [1,0,0,0,0,0|2,0,1]=4 20 B13R1.133 C1=CC(=CC=C1CC(C(=O)O)N)F PI-28063 [1,0,0,0,0,0|2,0,1]=4 21 B13R1.133 C1=CC(=CC=C1CC(C(=O)O)N)I PI-28308 [1,0,0,0,0,0|2,0,1]=4 22 B13R1.133 C1=CC(=CC=C1CC(C(=O)O)N)I PI-28701 [1,0,0,0,0,0|2,0,1]=4 23 B13R1.133 C1=CC(=CC=C1CC(C(=O)O)N)N PI-43383 [1,0,0,0,0,0|2,0,1]=4 24 B13R1.133 C1=CC(=CC=C1CC(C(=O)O)N)N PI-45778 [1,0,0,0,0,0|2,0,1]=4 25 B13R1.133 C1=CC(=CC=C1CC(C(=O)O)N)O PI-42784 [1,0,0,0,0,0|1,0,1]=3 26 B13R1.133 C1=CC(=CC=C1N)NC(=O)C(=O)O PI-30042 [1,0,0,0,0,0|2,0,0]=3 27 B13R1.133 CC(=CC1=CC=C(C=C1)F)C(=O)O PI-36345 [1,0,0,0,0,0|2,0,1]=4 28 B13R1.133 CC1=CC=C(C=C1)CC(C(=O)O)N PI-43207 [1,0,0,0,0,0|1,0,1]=3 29 B13R1.133 CC1=CC=C(C=C1)CC(C(=O)O)N PI-43615 [1,0,0,0,0,0|1,0,1]=3 30 B13R1.133 NC(C(=O)O)Cc1ccc(cc1)Br PI-30137 [1,0,0,0,0,0|2,0,1]=4 31 B13R1.133 NC(C(=O)O)Cc1ccc(cc1)Cl PI-30896 [1,0,0,0,0,0|2,0,1]=4 32 B13R1.133 NC(C(=O)O)Cc1ccc(cc1)I PI-18181 [1,0,0,0,0,0|2,0,1]=4 33 B13R1.133 NC(CC1=CC=C(C=C1)O)C(O)=O PI-25670 [1,0,0,0,0,0|1,0,1]=3 34 B13R1.133 N[C@@H](C(=O)O)Cc1ccc(cc1)F PI-28220 [1,0,0,0,0,0|2,0,1]=4 35 B13R1.133 N[C@H](C(=O)O)Cc1ccc(cc1)N PI-28895 [1,0,0,0,0,0|2,0,1]=4 36 B13R1.133 Oc1ccc(cc1)C[C@H](N)C(=O)O PI-27245 [1,0,0,0,0,0|1,0,1]=3 37 B13R1.133 Oc1ccc(cc1)C[C@H](O)C(=O)O PI-36348 [1,0,0,0,0,0|0,0,2]=3 38 B13R1.133 Oc1ccc(cc1)O[C@H](C)C(=O)O PI-12991 [1,0,0,0,0,0|2,0,1]=4 39 B15R1.208 CNC(CC1=CC=C(C=C1)OC)C(=O)O PI-43805 [0,1,0,0,0,0|1,0,1]=3 40 B15R1.495 C1=CC(=CC=C1NC(=O)C(=O)O)[N+](=O)[O-] PI-15534 [0,1,0,0,0,0|3,0,0]=4 41 B15R2.4834 COC1=CC2=C(C=C1)C=C(N2)C(=O)O PI-22804 [0,0,0,1,0,0|1,0,1]=3 42 B15R2.4834 COc1ccc2[nH]c(cc2c1)C(=O)O PI-22800 [0,0,0,1,0,0|2,0,0]=3 43 B15R2.4834 COc1ccc2c(c1)cc(o2)C(=O)O PI-17718 [0,0,0,1,0,0|2,0,0]=3 44 B13R1.36 CC(C(=O)C1=CC=C(C=C1)OC)Br PI-31563 [0,0,0,0,1,0|2,0,1]=4 45 B13R1.36 COC1=CC=C(C=C1)C(C(=O)O)N PI-36242 [0,0,0,0,1,0|1,0,1]=3 46 B13R1.36 COC1=CC=C(C=C1)C(C(=O)O)N PI-39650 [0,0,0,0,1,0|1,0,1]=3 47 B15R1.204 CC(=O)CC(=O)NC1=CC=C(C=C1)OC PI-15825 [0,0,0,0,0,1|2,0,0]=3 48 B12R1.21 C1=CC(=CC=C1C=CC(=O)O)F PI-31203 [2,0,0,0,0,0|1,0,1]=4 49 B12R1.21 C1=CC(=CC=C1C=CC(=O)O)O PI-11519 [2,0,0,0,0,0|0,0,1]=3 50 B12R1.21 C1=CC(=CC=C1CCC(=O)O)Br PI-22539 [2,0,0,0,0,0|1,0,1]=4 51 B12R1.21 C1=CC(=CC=C1CCC(=O)O)F PI-16999 [2,0,0,0,0,0|1,0,1]=4 52 B12R1.21 C1=CC(=CC=C1NCC(=O)O)O PI-17923 [2,0,0,0,0,0|1,0,1]=4 53 B12R1.21 CC(=O)C=CC1=CC=C(C=C1)O PI-29472 [2,0,0,0,0,0|1,0,1]=4 54 B12R1.21 CC(CCC1=CC=C(O)C=C1)=O PI-37298 [2,0,0,0,0,0|1,0,1]=4 55 B12R1.21 CC1=CC=C(C=C1)C=CC(=O)O PI-11523 [2,0,0,0,0,0|0,0,1]=3 56 B12R1.21 OC(=O)CCc1ccc(O)cc1 PI-11883 [2,0,0,0,0,0|0,0,1]=3 57 B12R1.21 OC(=O)CCc1ccc(cc1)C PI-12005 [2,0,0,0,0,0|0,0,1]=3 58 B12R1.21 OC(=O)CCc1ccc(cc1)Cl PI-11982 [2,0,0,0,0,0|1,0,1]=4 59 B12R1.21 OC(=O)COc1ccc(C)cc1 PI-30986 [2,0,0,0,0,0|1,0,1]=4 60 B12R1.21 OC(=O)\C=C\c1ccc(N)cc1 PI-28305 [2,0,0,0,0,0|1,0,1]=4 61 B12R1.21 OC(=O)\C=C\c1ccc(cc1)Cl PI-11979 [2,0,0,0,0,0|1,0,1]=4 62 B12R1.21 OC(=O)\C=C\c1ccc(cc1)O PI-20417 [2,0,0,0,0,0|0,0,1]=3 63 B12R1.71 COC1=CC=C(C=C1)CN=C=O PI-11440 [2,0,0,0,0,0|1,0,1]=4 64 B12R1.71 O=CCCc1ccc(OC)cc1 PI-13196 [2,0,0,0,0,0|0,0,1]=3 65 B12R1.71 OCCCc1ccc(cc1)OC PI-40026 [2,0,0,0,0,0|0,0,2]=4 66 B12R1.4 C1=CC(=CC=C1CC(=O)O)CBr PI-30129 [2,0,0,0,0,0|2,0,0]=4 67 B12R1.4 CCc1ccc(cc1)CC(=O)C PI-15443 [2,0,0,0,0,0|1,0,1]=4 68 B12R1.4 COC1=CC=C(C=C1)CC(=O)Cl PI-46936 [2,0,0,0,0,0|1,0,0]=3 69 B12R1.4 COc1ccc(cc1)CC(=O)C PI-12198 [2,0,0,0,0,0|0,0,1]=3 70 B12R1.4 COc1ccc(cc1)CC(=O)O PI-22754 [2,0,0,0,0,0|0,0,0]=2 71 B12R1.4 CSC1=CC=C(C=C1)CC(=O)O PI-30187 [2,0,0,0,0,0|0,1,0]=3 72 B12R1.4 OCc1ccc(cc1)CC(=O)O PI-30890 [2,0,0,0,0,0|2,0,0]=4 73 B12R1.49 C1=CC(=CC=C1CC(=O)NN)O PI-50261 [2,0,0,0,0,0|2,0,0]=4 74 B12R1.49 CC1=CC=C(C=C1)CC(=O)NN PI-50599 [2,0,0,0,0,0|2,0,0]=4 75 B12R1.49 COC(=O)CC1=CC=C(C=C1)O PI-11994 [2,0,0,0,0,0|2,0,0]=4 76 B12R1.49 COC(=O)Cc1ccc(cc1)C PI-12770 [2,0,0,0,0,0|2,0,0]=4 77 B12R1.49 FC1=CC=C(CC(=O)C=C)C=C1 PI-36344 [2,0,0,0,0,0|2,0,0]=4 78 B12R1.43 C1=CC=C(C=C1)C=C(C(=O)O)F PI-25464 [2,0,0,0,0,0|1,0,1]=4 79 B12R1.43 C1=CC=C(C=C1)CC(C(=O)O)O PI-10517 [2,0,0,0,0,0|0,0,2]=4 80 B12R1.43 C1=CC=C(C=C1)CC(C(=O)O)O PI-46947 [2,0,0,0,0,0|0,0,2]=4 81 B12R1.43 C=C(C(=O)O)Cc1ccccc1 PI-12179 [2,0,0,0,0,0|1,0,0]=3 82 B12R1.43 CC(=CC1=CC=CC=C1)C(=O)O PI-25085 [2,0,0,0,0,0|1,0,1]=4 83 B12R1.43 N[C@@H](C(=O)O)Cc1ccccc1 PI-31261 [2,0,0,0,0,0|1,0,1]=4 84 B12R1.43 O=C(C(=O)O)Cc1ccccc1 PI-12929 [2,0,0,0,0,0|0,0,0]=2 85 B12R1.43 O[C@@H](C(=O)O)Cc1ccccc1 PI-28788 [2,0,0,0,0,0|0,0,2]=4 86 B14R1.5 COC1=CC=C(C=C1)C=CC(=O)OC PI-12925 [1,1,0,0,0,0|0,0,1]=3 87 B14R1.5 COC1=CC=C(C=C1)CCC(=O)NN PI-50408 [1,1,0,0,0,0|1,0,1]=4 88 B14R1.419 CC(C)C1=CC=C(C=C1)C=CC(=O)O PI-29491 [1,1,0,0,0,0|1,0,1]=4 89 B14R1.419 CN(C)C1=CC=C(C=C1)CCC(=O)O PI-50206 [1,1,0,0,0,0|1,0,1]=4 90 B14R1.419 OC(=O)\C=C\c1ccc(cc1)N(C)C PI-11528 [1,1,0,0,0,0|1,0,1]=4 91 B14R1.3653 COC1=C(C=C(C=C1)C=CC(=O)O)O PI-25650 [1,1,0,0,0,0|0,0,1]=3 92 B14R1.24 CCOC1=CC=C(C=C1)CC(=O)NN PI-50453 [1,1,0,0,0,0|2,0,0]=4 93 B14R1.954 CCOC(=O)CC1=CC=C(C=C1)OC PI-50356 [1,1,0,0,0,0|1,0,1]=4 94 B14R1.134 COC(=O)C(CC1=CC=C(C=C1)O)N PI-15757 [1,1,0,0,0,0|1,0,1]=4 95 B14R1.134 COC(=O)C(CC1=CC=C(C=C1)O)N PI-37608 [1,1,0,0,0,0|1,0,1]=4 96 B14R1.134 COC(=O)[C@@H](Cc1ccc(cc1)O)N PI-37609 [1,1,0,0,0,0|1,0,1]=4 97 B14R1.536 CC1=CC=C(C=C1)C=C(C#N)C(=O)O PI-20308 [1,1,0,0,0,0|1,0,1]=4 98 B14R1.686 C1=CC(=C(C=C1CC(=O)C(=O)O)O)O PI-34062 [1,1,0,0,0,0|0,0,0]=2 99 B14R1.686 C1=CC(=C(C=C1CC(C(=O)O)N)Cl)O PI-25821 [1,1,0,0,0,0|1,0,1]=4 100 B14R1.686 C1=CC(=C(C=C1CC(C(=O)O)N)F)O PI-27890 [1,1,0,0,0,0|1,0,1]=4 101 B14R1.686 C1=CC(=C(C=C1CC(C(=O)O)N)N)O PI-27366 [1,1,0,0,0,0|1,0,1]=4 102 B14R1.686 C1=CC(=C(C=C1CC(C(=O)O)N)O)O PI-12967 [1,1,0,0,0,0|1,0,1]=4 103 B14R1.686 C1=CC(=C(C=C1CC(C(=O)O)N)O)O PI-44569 [1,1,0,0,0,0|1,0,1]=4 104 B14R1.686 CC1=C(C=C(C=C1)CC(C(=O)O)N)C PI-33681 [1,1,0,0,0,0|1,0,1]=4 105 B14R1.686 CC1=C(C=CC(=C1)C[C@@H](C(=O)O)N)O PI-48177 [1,1,0,0,0,0|1,0,1]=4 106 B14R1.686 NC(CC1=CC(O)=C(O)C=C1)C(O)=O PI-38725 [1,1,0,0,0,0|1,0,1]=4 107 B14R1.686 N[C@@H](CC1=CC(Br)=C(C=C1)O)C(O)=O PI-37231 [1,1,0,0,0,0|1,0,1]=4 108 B14R1.686 OC(=O)[C@H](Cc1ccc(c(c1)I)O)N PI-18843 [1,1,0,0,0,0|1,0,1]=4 109 B14R1.7626 Oc1ccc(cc1)C[C@](C(=O)O)(N)C PI-14969 [1,1,0,0,0,0|1,0,1]=4 110 B14R1.3652 COc1ccc(cc1O)C(C(=O)O)O PI-27527 [0,1,0,0,1,0|0,0,2]=4 111 B16R1.213 CC(CC(=O)C1=CC=C(C=C1)OC)C(=O)O PI-26750 [0,1,0,0,0,1|1,0,1]=4 112 B16R1.4274 COC1=C(C=C(C=C1)CC(C(=O)O)N)OC PI-28638 [0,2,0,0,0,0|1,0,1]=4 113 B16R1.4274 COC1=C(C=C(C=C1)CC(C(=O)O)N)OC PI-43736 [0,2,0,0,0,0|1,0,1]=4 114 B14R2.134 COC1=CC2=C(C=C1)C=CC(=O)O2 PI-20386 [1,0,0,1,0,0|0,0,1]=3 115 B14R2.134 COc1ccc2c(c1)CC(=O)CC2 PI-16516 [1,0,0,1,0,0|1,0,1]=4 116 B14R2.134 COc1ccc2ccc(O)cc2c1 PI-18595 [1,0,0,1,0,0|1,0,1]=4 117 B14R2.2332 COc1ccc2CC(=O)CCc2c1 PI-16454 [1,0,0,1,0,0|1,0,1]=4 118 B14R2.3274 COC1=CC2=C(C=C1)NC(=O)C2=O PI-29557 [1,0,0,1,0,0|1,0,0]=3 119 B14R2.3304 COC1=CC2=C(C=C1)C=C(O2)C=O PI-45425 [1,0,0,1,0,0|0,0,2]=4 120 B14R2.4529 C1=CC2=C(C=C1O)C=C(N2)C(=O)O PI-10315 [1,0,0,1,0,0|2,0,0]=4 121 B14R2.4529 CC1=CC2=C(C=C1)SC(=C2)C(=O)O PI-29153 [1,0,0,1,0,0|2,0,0]=4 122 B14R2.1815 COc1ccc2c(c1)NC(=O)C2=O PI-35970 [0,0,0,1,1,0|1,0,0]=3 123 B16R2.3108 COC1=CC=C(C=C1)C2C(O2)C(=O)OC PI-16671 [0,1,0,1,0,0|0,0,2]=4 124 B12R1.5 CCC(=O)c1ccc(cc1)OC PI-11534 [1,0,0,0,1,0|1,0,1]=4 125 B12R1.5 COC1=CC=C(C=C1)C(=O)CBr PI-13027 [1,0,0,0,1,0|1,0,1]=4 126 B12R1.5 COC1=CC=C(C=C1)C(=O)CCl PI-30325 [1,0,0,0,1,0|1,0,1]=4 127 B12R1.5 COC1=CC=C(C=C1)C(=O)CN PI-30558 [1,0,0,0,1,0|1,0,1]=4 128 B12R1.5 COC1=CC=C(C=C1)C(=O)CO PI-29587 [1,0,0,0,1,0|0,0,1]=3 129 B12R1.5 COC1=CC=C(C=C1)C(=O)NN PI-29486 [1,0,0,0,1,0|2,0,0]=4 130 B12R1.5 COC1=CC=C(C=C1)C(=O)OC PI-31766 [1,0,0,0,1,0|2,0,0]=4 131 B12R1.20 C1=CC(=CC=C1C(C(=O)O)N)O PI-27356 [1,0,0,0,1,0|1,0,1]=4 132 B12R1.20 CC(c1ccc(cc1)C)C(=O)O PI-11714 [1,0,0,0,1,0|1,0,1]=4 133 B12R1.20 OC(=O)[C@H](c1ccc(cc1)O)N PI-27478 [1,0,0,0,1,0|1,0,1]=4 134 B14R1.4 COC1=CC=C(C=C1)CCCC(=O)O PI-31197 [1,0,0,0,0,1|0,0,1]=3 135 B14R1.679 O=C(O)[C@@H](N)CCC1=CC=C(O)C=C1 PI-37070 [1,0,0,0,0,1|1,0,1]=4 136 B14R1.698 CC1=CC=C(C=C1)CC(CC(=O)O)N PI-26220 [1,0,0,0,0,1|1,0,1]=4 137 B16R1.4 COC1=CC=C(C=C1)NC(=O)C=CC(=O)O PI-29530 [0,0,0,0,0,2|1,0,0]=3