0 B13R1.337 C1=CC=C(C=C1)CCCCC(=O)O PI-44029 [0,0,0,0,0,0|2,0,0]=2 1 B13R1.337 C1=CC=C(C=C1)CCCC[P+](=O)O PI-12441 [0,0,0,0,0,0|3,0,0]=3 2 B13R1.337 C1=CC=C(C=C1)CCCNC(=S)N PI-19984 [0,0,0,0,0,0|2,1,0]=3 3 B13R1.337 C1=CC=C(C=C1)CCCOC(=O)N PI-15744 [0,0,0,0,0,0|1,0,0]=1 4 B13R1.337 C1=CC=C(C=C1)OCCOC(=O)Cl PI-42238 [0,0,0,0,0,0|2,0,0]=2 5 B12R1.8 C1=CC=C(C=C1)CCCCCBr PI-14508 [1,0,0,0,0,0|2,0,1]=4 6 B12R1.8 CCCCCCC1=CC=CC=N1 PI-13332 [1,0,0,0,0,0|2,0,1]=4 7 B12R1.8 CCCCCC[N+]1=CC=CC=C1 PI-17157 [1,0,0,0,0,0|2,0,1]=4 8 B12R1.8 CCCCNCC1=CC=CC=C1 PI-28306 [1,0,0,0,0,0|2,0,1]=4 9 B12R1.8 O=CCCOCc1ccccc1 PI-39298 [1,0,0,0,0,0|2,0,0]=3 10 B14R1.420 OC(=O)CCCC(=O)c1ccccc1 PI-10931 [0,1,0,0,0,0|2,0,1]=4 11 B14R1.677 CC1=CC=C(C=C1)OCCOC(=O)C PI-19836 [0,1,0,0,0,0|1,0,0]=2 12 B14R1.716 COC(=O)CCNCC1=CC=CC=C1 PI-43375 [0,1,0,0,0,0|2,0,0]=3 13 B14R1.818 C1=CC=C(C=C1)CCC(CC(=O)O)N PI-30154 [0,1,0,0,0,0|2,0,0]=3 14 B14R1.818 C1=CC=C(C=C1)CCC(CC(=O)O)N PI-30979 [0,1,0,0,0,0|2,0,0]=3 15 B14R1.818 C1=CC=C(C=C1)CCC(CC(=O)O)N PI-43664 [0,1,0,0,0,0|2,0,0]=3 16 B14R1.818 CC(=O)CC(=O)OCc1ccccc1 PI-32071 [0,1,0,0,0,0|2,0,1]=4 17 B14R1.6449 C1=CC=C(C=C1)CCCC(C(=O)O)N PI-43638 [0,1,0,0,0,0|2,0,0]=3 18 B14R1.6449 C1=CC=C(C=C1)CCCC(C(=O)O)N PI-43831 [0,1,0,0,0,0|2,0,0]=3 19 B14R1.6449 C1=CC=C(C=C1)CNCC(C(=O)O)N PI-14914 [0,1,0,0,0,0|3,0,0]=4 20 B14R1.6449 C1=CC=C(C=C1)COCC(C(=O)O)N PI-44981 [0,1,0,0,0,0|3,0,0]=4 21 B14R1.6449 C1=CC=C(C=C1)CSCC(C(=O)O)N PI-14939 [0,1,0,0,0,0|3,0,0]=4 22 B14R1.6449 NC(C(=O)O)COCc1ccccc1 PI-39180 [0,1,0,0,0,0|3,0,0]=4 23 B14R2.2 CC(=O)OC1=COC2=CC=CC=C21 PI-26983 [0,0,0,1,0,0|1,0,2]=4 24 B14R2.2 CC(=O)Oc1c[nH]c2ccccc12 PI-18747 [0,0,0,1,0,0|1,0,2]=4 25 B14R2.19 C1C(NC(=S)O1)CC2=CC=CC=C2 PI-16646 [0,0,0,1,0,0|1,1,0]=3 26 B14R2.19 C1C(NC(=S)O1)CC2=CC=CC=C2 PI-16647 [0,0,0,1,0,0|1,1,0]=3 27 B14R2.19 C1C(NC(=S)S1)CC2=CC=CC=C2 PI-16641 [0,0,0,1,0,0|1,2,0]=4 28 B14R2.19 O=C1CCN(C1)Cc2ccccc2 PI-42677 [0,0,0,1,0,0|2,0,0]=3 29 B14R2.19 O=C1OC[C@H](CC2=CC=CC=C2)N1 PI-16270 [0,0,0,1,0,0|1,0,0]=2 30 B14R2.19 O=C1OC[C@H](N1)Cc2ccccc2 PI-10266 [0,0,0,1,0,0|1,0,0]=2 31 B14R2.19 S=C1SC[C@@H](CC2=CC=CC=C2)N1 PI-16642 [0,0,0,1,0,0|1,2,0]=4 32 B14R2.436 O=C1CC(OCc2ccccc2)C1 PI-36865 [0,0,0,1,0,0|2,0,0]=3 33 B14R2.31359 C1CC(C2=CC=CC=C2C1)C(=O)O PI-21899 [0,0,0,1,0,0|2,0,0]=3 34 B14R2.31359 C1CC(C2=CC=CC=C2C1)C(=O)O PI-32822 [0,0,0,1,0,0|2,0,0]=3 35 B14R2.31359 OC(=O)C1CCCc2ccccc12 PI-13093 [0,0,0,1,0,0|2,0,0]=3 36 B14R2.31359 OC(=O)[C@@H]1NCCc2c1cccc2 PI-17033 [0,0,0,1,0,0|3,0,0]=4 37 B14R2.31359 OC(=O)[C@H]1NCCc2c1cccc2 PI-17036 [0,0,0,1,0,0|3,0,0]=4 38 B12R1.252 C1=CC=C(C=C1)CNCC(=O)O PI-28809 [0,0,0,0,1,0|2,0,0]=3 39 B12R1.252 C1=CC=C(C=C1)OCCC(=O)O PI-32597 [0,0,0,0,1,0|2,0,0]=3 40 B12R1.252 CC(=O)CSCC1=CC=CC=C1 PI-12794 [0,0,0,0,1,0|1,0,0]=2 41 B12R1.252 CC(=O)NCCC1=CC=CC=C1 PI-26960 [0,0,0,0,1,0|1,0,0]=2 42 B12R1.252 C[C@@H](O)COCC1=CC=CC=C1 PI-42639 [0,0,0,0,1,0|1,0,2]=4 43 B12R1.252 ClC(=O)COCc1ccccc1 PI-35826 [0,0,0,0,1,0|2,0,0]=3 44 B12R1.252 OC(=O)CCCc1ccccc1 PI-29265 [0,0,0,0,1,0|1,0,0]=2 45 B12R1.252 OC(=O)CNCc1ccccc1 PI-27252 [0,0,0,0,1,0|2,0,0]=3 46 B12R1.252 OC(=O)COCc1ccccc1 PI-33690 [0,0,0,0,1,0|2,0,0]=3 47 B12R1.252 [O-]C(=O)CCCc1ccccc1 PI-38535 [0,0,0,0,1,0|1,0,0]=2 48 B12R1.255 C1=CSC(=C1)CCCCC(=O)O PI-29333 [0,0,0,0,1,0|3,0,0]=4 49 B14R1.422 OC(=O)CCCCCc1ccccc1 PI-39558 [0,0,0,0,0,1|2,0,0]=3 50 B11R1.28 C1=CC=C(C=C1)CCCCBr PI-13248 [2,0,0,0,0,0|1,0,1]=4 51 B11R1.28 C1=CC=C(C=C1)CCCCO PI-12011 [2,0,0,0,0,0|0,0,2]=4 52 B11R1.28 CCCCCC1=CC=CC=C1 PI-12353 [2,0,0,0,0,0|0,0,1]=3 53 B11R1.28 CCCCCC1=CC=CC=N1 PI-13331 [2,0,0,0,0,0|1,0,1]=4 54 B11R1.28 CCOCCC1=CC=CC=N1 PI-19391 [2,0,0,0,0,0|1,0,1]=4 55 B13R1.9 CCOCCOC1=CC=C(C=C1)Br PI-13150 [1,1,0,0,0,0|1,0,1]=4 56 B13R1.24 CCCCCC(C1=CC=CC=C1)O PI-46929 [1,1,0,0,0,0|1,0,1]=4 57 B13R1.28 BrCCCCCCc1ccccc1 PI-14501 [1,1,0,0,0,0|1,0,1]=4 58 B13R1.42 CCOC(=O)CCc1ccccc1 PI-13752 [1,1,0,0,0,0|0,0,2]=4 59 B13R1.45 CC(=O)OCC(=O)C1=CC=CC=C1 PI-26318 [0,1,0,0,1,0|0,0,1]=3 60 B13R1.45 CN(C)CCC(C1=CC=CC=C1)N PI-34629 [0,1,0,0,1,0|2,0,0]=4 61 B13R1.45 CN(C)CCC(C1=CC=CC=C1)O PI-45554 [0,1,0,0,1,0|2,0,0]=4 62 B13R1.149 OC(=O)CCCc1cccc(c1)N PI-26975 [0,1,0,0,1,0|1,0,0]=3 63 B13R1.348 OC(=O)C[C@@H](N)Cc1ccccc1 PI-13008 [0,1,0,0,1,0|1,0,0]=3 64 B13R1.348 OC(=O)C[C@H](N)Cc1ccccc1 PI-13007 [0,1,0,0,1,0|1,0,0]=3 65 B13R1.351 C1=C(CCC(C(O)=O)N)C=CC=C1 PI-16082 [0,1,0,0,1,0|1,0,0]=3 66 B13R1.351 C1=CC=C(C=C1)CCC(=O)C(=O)O PI-32065 [0,1,0,0,1,0|1,0,1]=4 67 B13R1.351 C1=CC=C(C=C1)CCC(C(=O)O)N PI-14962 [0,1,0,0,1,0|1,0,0]=3 68 B13R1.351 C1=CC=C(C=C1)CCC(C(=O)O)N PI-18071 [0,1,0,0,1,0|1,0,0]=3 69 B13R1.351 C1=CC=C(C=C1)CCC(C(=O)O)O PI-20839 [0,1,0,0,1,0|1,0,0]=3 70 B13R1.351 C1=CC=C(C=C1)CCC(C(=O)O)O PI-26069 [0,1,0,0,1,0|1,0,0]=3 71 B13R1.351 C1=CC=C(C=C1)SCC(C(=O)O)N PI-14285 [0,1,0,0,1,0|2,0,0]=4 72 B13R1.351 NC(C(=O)O)CCc1ccccc1 PI-26025 [0,1,0,0,1,0|1,0,0]=3 73 B13R1.513 C1=CC(=CC=C1CCCC(=O)O)F PI-26771 [0,1,0,0,1,0|1,0,0]=3 74 B13R1.513 C1=CC(=CC=C1CCCC(=O)O)N PI-26159 [0,1,0,0,1,0|1,0,0]=3 75 B13R1.513 C1=CC(=CC=C1OCCC(=O)O)F PI-17000 [0,1,0,0,1,0|2,0,0]=4 76 B13R1.513 CC1=CC=C(C=C1)CCCC(=O)O PI-26662 [0,1,0,0,1,0|1,0,0]=3 77 B13R1.513 O=C(O)CCCC1=CC=C(Br)C=C1 PI-46620 [0,1,0,0,1,0|1,0,0]=3 78 B13R1.513 OC(=O)CCCc1ccc(cc1)I PI-26518 [0,1,0,0,1,0|1,0,0]=3 79 B13R1.3523 C1=CC=C(C=C1)CCCS(=O)(=O)Cl PI-30805 [0,1,0,0,1,0|2,0,0]=4 80 B15R1.871 CC(C)OCCOCC1=CC=C(C=C1)O PI-31961 [0,1,0,0,0,1|1,0,1]=4 81 B15R1.9084 CC(CC(=O)O)COCC1=CC=CC=C1 PI-26107 [0,1,0,0,0,1|2,0,0]=4 82 B15R1.26 COC(=O)CCCCC1=CC=C(C=C1)I PI-44028 [0,2,0,0,0,0|1,0,0]=3 83 B15R1.778 CCOC(=O)CCNCc1ccccc1 PI-22053 [0,2,0,0,0,0|2,0,0]=4 84 B13R2.3 C1CCC(CC1)c2ccccc2 PI-31984 [1,0,0,1,0,0|1,0,1]=4 85 B13R2.15 C1CC(=O)N(C1)C2=CC=CC=C2 PI-13565 [1,0,0,1,0,0|2,0,0]=4 86 B13R2.25 C1C(C1N=C=O)C2=CC=CC=C2 PI-26817 [1,0,0,1,0,0|1,0,1]=4 87 B13R2.64 C1C=CCN1CC2=CC=CC=C2 PI-40179 [1,0,0,1,0,0|2,0,0]=4 88 B13R2.1613 CCN1CCCc2c1cccc2 PI-37582 [1,0,0,1,0,0|1,0,1]=4 89 B13R2.5252 C1CC(=O)C2=CC=CC=C2NC1 PI-24047 [1,0,0,1,0,0|2,0,0]=4 90 B13R2.5252 O=C1CCCCc2c1cccc2 PI-38859 [1,0,0,1,0,0|1,0,0]=3 91 B13R2.10 C1C(NC(=O)O1)C2=CC=CC=C2 PI-10343 [0,0,0,1,1,0|1,0,0]=3 92 B13R2.10 C1C(NC(=S)O1)C2=CC=CC=C2 PI-10344 [0,0,0,1,1,0|1,1,0]=4 93 B13R2.10 O=C1CCC(O1)c2ccccc2 PI-18042 [0,0,0,1,1,0|1,0,0]=3 94 B13R2.10 O=C1OC[C@H](N1)c2ccccc2 PI-11224 [0,0,0,1,1,0|1,0,0]=3 95 B13R2.10 S=C1OC[C@H](N1)c2ccccc2 PI-16645 [0,0,0,1,1,0|1,1,0]=4 96 B13R2.31 O=C1CC(OC2=CC=CC=C2)C1 PI-46663 [0,0,0,1,1,0|1,0,0]=3 97 B13R2.72 C1C(C2=CC=CC=C2N1)C(=O)O PI-10081 [0,0,0,1,1,0|2,0,0]=4 98 B13R2.72 CC(=O)N1CCc2c1cccc2 PI-11076 [0,0,0,1,1,0|1,0,0]=3 99 B13R2.163 O=C1CCCc2c(N1)cccc2 PI-22730 [0,0,0,1,1,0|1,0,0]=3 100 B13R2.423 C1C(C1C(=O)Cl)C2=CC=CC=C2 PI-17992 [0,0,0,1,1,0|1,0,0]=3 101 B13R2.423 OC(=O)[C@@H]1C[C@H]1c2ccccc2 PI-17993 [0,0,0,1,1,0|1,0,0]=3 102 B15R2.31 C1CC(=O)CN(C1)CC2=CC=CC=C2 PI-11055 [0,0,0,1,0,1|1,0,0]=3 103 B15R2.388 O=S1(OCCC1CC2=CC=CC=C2)=O PI-40750 [0,0,0,1,0,1|2,0,0]=4 104 B15R2.617 O=C1CC(C1)COCc2ccccc2 PI-38998 [0,0,0,1,0,1|1,0,0]=3 105 B15R2.1241 C1CN(C1C(=O)O)CC2=CC=CC=C2 PI-25269 [0,0,0,1,0,1|2,0,0]=4 106 B15R2.68122 C1CNC(C2=CC=CC=C21)CC(=O)O PI-17084 [0,0,0,1,0,1|2,0,0]=4 107 B15R2.1237 CC(=O)N1CCNC2=CC=CC=C2C1 PI-32231 [0,1,0,1,0,0|2,0,0]=4 108 B15R2.29 O=C1CCN(CC1)Cc2ccccc2 PI-12213 [0,1,0,1,0,0|2,0,0]=4 109 B15R2.98 C1C(NC(=O)O1)CC2=CC=C(C=C2)N PI-10520 [0,1,0,1,0,0|1,0,0]=3 110 B15R2.98 C1C(NC(=O)O1)CC2=CC=C(C=C2)N PI-42010 [0,1,0,1,0,0|1,0,0]=3 111 B15R2.325 C1=CC=C(C=C1)CC2C(=O)OC(=O)N2 PI-28159 [0,1,0,1,0,0|1,0,1]=4 112 B15R3.2009 C1C2C(C3=CC=CC=C31)NC(=O)O2 PI-42022 [0,0,0,2,0,0|2,0,0]=4 113 B15R3.2009 C1C2C(C3=CC=CC=C31)NC(=O)O2 PI-42023 [0,0,0,2,0,0|2,0,0]=4 114 B11R1.91 C1=CC=C(C=C1)CCC(=O)Cl PI-11944 [0,0,0,0,2,0|1,0,0]=3 115 B11R1.91 C1=CC=C(C=C1)NCC(=O)O PI-14870 [0,0,0,0,2,0|2,0,0]=4 116 B11R1.91 C1=CC=C(C=C1)OCC(=O)O PI-32615 [0,0,0,0,2,0|2,0,0]=4 117 B11R1.91 C1=CC=C(C=C1)OCC(=O)[O-] PI-50538 [0,0,0,0,2,0|2,0,0]=4 118 B11R1.91 CC(=O)NNc1ccccc1 PI-32317 [0,0,0,0,2,0|2,0,0]=4 119 B11R1.91 CC(CCC1=CC=CC=C1)N PI-33450 [0,0,0,0,2,0|1,0,1]=4 120 B11R1.91 C[C@@H](CCC1=CC=CC=C1)O PI-49833 [0,0,0,0,2,0|0,0,2]=4 121 B11R1.91 C[C@H](CCC1=CC=CC=C1)O PI-49832 [0,0,0,0,2,0|0,0,2]=4 122 B11R1.91 [O-]C(=O)CNc1ccccc1 PI-17946 [0,0,0,0,2,0|2,0,0]=4 123 B11R1.91 [O-][N+](=O)CCc1ccccc1 PI-35182 [0,0,0,0,2,0|2,0,0]=4