0 B13R1.337 CC(=O)CCCCC1=CC=CC=C1 D97314 [0,0,0,0,0,0|1,0,0]=1 1 B13R1.337 CC(=O)CCNCC1=CC=CC=C1 50047 [0,0,0,0,0,0|2,0,0]=2 2 B13R1.337 NC(=O)OCCCC1=CC=CC=C1 C76122 [0,0,0,0,0,0|1,0,0]=1 3 B13R1.337 O=C(Cl)CCOCC1=CC=CC=C1 C11140 [0,0,0,0,0,0|3,0,0]=3 4 B13R1.337 O=C(Cl)OCCOC1=CC=CC=C1 78486 [0,0,0,0,0,0|2,0,0]=2 5 B13R1.337 O=C(O)CCNCC1=CC=CC=C1 AT23512 [0,0,0,0,0,0|3,0,0]=3 6 B13R1.337 O=C(O)CNCCC1=CC=CC=C1 W15237 [0,0,0,0,0,0|3,0,0]=3 7 B13R1.337 O=C(O)\C=N\OCC1=CC=CC=C1 C10829 [0,0,0,0,0,0|4,0,0]=4 8 B12R1.8 C=CCCOCC1=CC=CC=C1 AC6656 [1,0,0,0,0,0|2,0,1]=4 9 B12R1.8 CCCCCCC1=CC=NC=C1 O11233 [1,0,0,0,0,0|2,0,1]=4 10 B12R1.8 CCCCCC[N+]1=CC=CC=C1 T72952 [1,0,0,0,0,0|2,0,1]=4 11 B12R1.8 CCCCCNC1=CC=CC=C1 T72196 [1,0,0,0,0,0|2,0,1]=4 12 B14R1.148 O=C(O)CCCCC1=CC=CC(Br)=C1 21501 [0,1,0,0,0,0|2,0,0]=3 13 B14R1.420 C=C(CCCC(=O)O)C1=CC=CC=C1 D94335 [0,1,0,0,0,0|2,0,1]=4 14 B14R1.420 N[C@@H](CCCC(=O)O)C1=CC=CC=C1 Y10467 [0,1,0,0,0,0|2,0,0]=3 15 B14R1.677 CC(=O)NCCSC1=CC=C(O)C=C1 A10971 [0,1,0,0,0,0|2,0,0]=3 16 B14R1.677 O=C(O)CCCCC1=CC=C(Cl)C=C1 D80816 [0,1,0,0,0,0|2,0,0]=3 17 B14R1.677 O=C(O)CCCOC1=CC=C(Br)C=C1 54011 [0,1,0,0,0,0|3,0,0]=4 18 B14R1.818 N[C@@H](CCC1=CC=CC=C1)CC(=O)O 62361 [0,1,0,0,0,0|2,0,0]=3 19 B14R1.818 N[C@@H](CCC1=CC=CC=C1)CC(=O)O D86826 [0,1,0,0,0,0|2,0,0]=3 20 B14R1.6449 O=C(O)[C@@H](O)CCCC1=CC=CC=C1 W13072 [0,1,0,0,0,0|2,0,0]=3 21 B14R1.6449 O=C(O)[C@@H](O)COCC1=CC=CC=C1 85225 [0,1,0,0,0,0|3,0,0]=4 22 B14R2.2 CC(=O)O[C@H]1CCC2=CC=CN=C21 N12355 [0,0,0,1,0,0|1,0,0]=2 23 B14R2.2 O=C(O)C[C@H]1CCC2=C1C=CC=C2 20582 [0,0,0,1,0,0|2,0,0]=3 24 B14R2.19 C=C1CCN(CC2=CC=CC=C2)C1 W16256 [0,0,0,1,0,0|3,0,0]=4 25 B14R2.19 O=C1N[C@@H](CC2=CC=CC=C2)CS1 56487 [0,0,0,1,0,0|1,1,0]=3 26 B14R2.19 O=C1N[C@@H](CC2=CC=CC=C2)CS1 56489 [0,0,0,1,0,0|1,1,0]=3 27 B14R2.21 O=C1CCO[C@H](C2=CC=CC=C2)C1 25492 [0,0,0,1,0,0|2,0,0]=3 28 B14R2.31359 O=C(O)[C@@H]1CCOC2=C1C=CC=C2 F20640 [0,0,0,1,0,0|3,0,0]=4 29 B14R2.31359 O=C(O)[C@@H]1CNCC2=C1C=CC=C2 F19642 [0,0,0,1,0,0|3,0,0]=4 30 B14R2.31359 O=C(O)[C@@H]1NCCC2=C1C=CC=C2 66508 [0,0,0,1,0,0|3,0,0]=4 31 B14R2.31359 O=C(O)[C@@H]1NCCC2=C1C=CC=C2 66509 [0,0,0,1,0,0|3,0,0]=4 32 B12R1.252 O=C(Cl)CCCC1=CC=CC=C1 F52615 [0,0,0,0,1,0|1,0,0]=2 33 B12R1.252 O=C(O)CCCC1=CC=NC=C1 F15138 [0,0,0,0,1,0|2,0,0]=3 34 B12R1.252 O=C(O)CCCC1=NC=CC=C1 O11098 [0,0,0,0,1,0|2,0,0]=3 35 B12R1.255 O=C(O)CCCCN1C=CC=C1 W18290 [0,0,0,0,1,0|3,0,0]=4 36 B11R1.28 CCCCCC1=CC=CN=C1 O11045 [2,0,0,0,0,0|1,0,1]=4 37 B11R1.28 CCCCCC1=CC=NC=C1 T70725 [2,0,0,0,0,0|1,0,1]=4 38 B11R1.28 CCCCCC1=NC=CC=C1 D70816 [2,0,0,0,0,0|1,0,1]=4 39 B11R1.28 CNCCCC1=CC=CC=C1 AR3929 [2,0,0,0,0,0|1,0,0]=3 40 B11R1.28 O=CCCCC1=CN=CC=C1 P16929 [2,0,0,0,0,0|1,0,0]=3 41 B13R1.6 CCCCCCC1=CC=CC(N)=C1 F18190 [1,1,0,0,0,0|1,0,1]=4 42 B13R1.28 CCNCCNCC1=CC=CC=C1 AB2653 [1,1,0,0,0,0|1,0,1]=4 43 B13R1.45 NC(=O)OC[C@H](O)C1=CC=CC=C1 D93074 [0,1,0,0,1,0|1,0,0]=3 44 B13R1.45 N[C@@H](CCC(=O)O)C1=CC=CC=C1 E72702 [0,1,0,0,1,0|1,0,0]=3 45 B13R1.45 N[C@@H](CCC(=O)O)C1=CC=CC=C1 E72703 [0,1,0,0,1,0|1,0,0]=3 46 B13R1.45 N[C@@H](CCC(=O)O)C1=CC=CC=C1 Y10513 [0,1,0,0,1,0|1,0,0]=3 47 B13R1.149 CC(=O)NCCC1=CC(O)=CC=C1 F19957 [0,1,0,0,1,0|1,0,0]=3 48 B13R1.149 CC1=CC=CC(OCCC(=O)O)=C1 AC1695 [0,1,0,0,1,0|2,0,0]=4 49 B13R1.149 O=C(O)CCCC1=CC=CC(F)=C1 AB9372 [0,1,0,0,1,0|1,0,0]=3 50 B13R1.149 O=C(O)CCNC1=CC=CC(F)=C1 29126 [0,1,0,0,1,0|2,0,0]=4 51 B13R1.149 O=C(O)CCOC1=CC=CC(Cl)=C1 AC1669 [0,1,0,0,1,0|2,0,0]=4 52 B13R1.149 O=C(O)CCOC1=CC=CC(F)=C1 AC1671 [0,1,0,0,1,0|2,0,0]=4 53 B13R1.158 CC(=O)NCCC1=C(Br)C=CC=C1 W16283 [0,1,0,0,1,0|1,0,0]=3 54 B13R1.158 O=C(O)CCCC1=C(Br)C=CC=C1 29554 [0,1,0,0,1,0|1,0,0]=3 55 B13R1.158 O=C(O)CCNC1=C(I)C=CC=C1 C90469 [0,1,0,0,1,0|2,0,0]=4 56 B13R1.158 O=C(O)CCOC1=C(Cl)C=CC=C1 W12416 [0,1,0,0,1,0|2,0,0]=4 57 B13R1.158 O=C(O)CCOC1=C(F)C=CC=C1 30855 [0,1,0,0,1,0|2,0,0]=4 58 B13R1.348 CC(=O)CC(=O)CC1=CC=CC=C1 27901 [0,1,0,0,1,0|0,0,1]=3 59 B13R1.348 CN(C)C[C@@H](N)CC1=CC=CC=C1 53132 [0,1,0,0,1,0|2,0,0]=4 60 B13R1.348 N[C@@H](CC(=O)O)CC1=CC=CC=C1 24748 [0,1,0,0,1,0|1,0,0]=3 61 B13R1.348 N[C@@H](CC(=O)O)CC1=CC=CC=C1 FD10278 [0,1,0,0,1,0|1,0,0]=3 62 B13R1.351 C[C@H](NCC1=CC=CC=C1)C(=O)O 60095 [0,1,0,0,1,0|2,0,0]=4 63 B13R1.351 O=C(O)[C@@H](Br)CCC1=CC=CC=C1 72184 [0,1,0,0,1,0|1,0,0]=3 64 B13R1.513 CC(=O)NCCC1=CC=C(N)C=C1 AB10208 [0,1,0,0,1,0|1,0,0]=3 65 B13R1.513 O=C(O)CCNC1=CC=C(Br)C=C1 C77069 [0,1,0,0,1,0|2,0,0]=4 66 B13R1.513 O=C(O)CCNC1=CC=C(Cl)C=C1 D86561 [0,1,0,0,1,0|2,0,0]=4 67 B13R1.513 O=C(O)CCOC1=CC=C(Br)C=C1 71386 [0,1,0,0,1,0|2,0,0]=4 68 B13R1.3523 CS(=O)(=O)NCCC1=CC=CC=C1 W10643 [0,1,0,0,1,0|2,0,0]=4 69 B15R1.871 O=C(O)CCCCOC1=CC=C(F)C=C1 T72341 [0,1,0,0,0,1|2,0,0]=4 70 B15R1.962 COC(=O)CCCNCC1=CC=CC=C1 W10020 [0,1,0,0,0,1|1,0,0]=3 71 B15R1.962 COC(=O)CCCOCC1=CC=CC=C1 A10009 [0,1,0,0,0,1|1,0,0]=3 72 B15R1.962 NCC(=O)NCCCCC1=CC=CC=C1 W16420 [0,1,0,0,0,1|1,0,0]=3 73 B15R1.3890 O=S(=O)(O)OCCNCC1=CC=CC=C1 D74121 [0,1,0,0,0,1|2,0,0]=4 74 B15R1.9084 C[C@H](COCC1=CC=CC=C1)CC(=O)O D79893 [0,1,0,0,0,1|2,0,0]=4 75 B15R1.64 COC1=CC=CC(CCCCC(=O)O)=C1 88108 [0,2,0,0,0,0|2,0,0]=4 76 B15R1.888 O=C(O)CCCCC1=CC(Br)=C(F)C=C1 W16091 [0,2,0,0,0,0|2,0,0]=4 77 B15R1.111 CC(=O)OCC(=O)CC1=CC=C(Cl)C=C1 C13053 [0,2,0,0,0,0|0,0,1]=3 78 B15R1.778 N#CCC(=O)NCCCC1=CC=CC=C1 W18397 [0,2,0,0,0,0|1,0,0]=3 79 B15R1.9012 CC(=O)C(C)(C)COCC1=CC=CC=C1 F53323 [0,2,0,0,0,0|2,0,0]=4 80 B13R2.3 C1=CC=C([C@H]2CCCNC2)C=C1 59523 [1,0,0,1,0,0|2,0,0]=4 81 B13R2.3 C1=CC=C([C@H]2CCCNC2)C=C1 59524 [1,0,0,1,0,0|2,0,0]=4 82 B13R2.15 O=C1NCCN1C2=CC=CC=C2 78651 [1,0,0,1,0,0|2,0,0]=4 83 B13R2.15 O=C1NCC[C@@H]1C2=CC=CC=C2 P19899 [1,0,0,1,0,0|1,0,0]=3 84 B13R2.64 C1=CC=C(CN2CCOC2)C=C1 T70230 [1,0,0,1,0,0|1,0,1]=4 85 B13R2.64 C1=CC=C(C[C@H]2CCNC2)C=C1 C78600 [1,0,0,1,0,0|1,0,1]=4 86 B13R2.1613 O=C[C@@H]1CCCC2=C1C=CC=C2 F13198 [1,0,0,1,0,0|1,0,0]=3 87 B13R2.5252 O=C1NCCOC2=C1C=CC=C2 71397 [1,0,0,1,0,0|2,0,0]=4 88 B13R2.5252 O=C1NCCSC2=C1C=CC=C2 81809 [1,0,0,1,0,0|2,0,0]=4 89 B13R2.10 C[C@H]1CCC(C2=CC=CC=C2)N1 P15237 [0,0,0,1,1,0|1,0,1]=4 90 B13R2.10 O=C1CC[C@@H](C2=CC=CC=C2)N1 P18707 [0,0,0,1,1,0|1,0,0]=3 91 B13R2.10 O=C1CC[C@H](C2=CC=CC=C2)C1 53458 [0,0,0,1,1,0|0,0,0]=2 92 B13R2.10 O=C1CC[C@H](C2=CC=CC=C2)C1 94449 [0,0,0,1,1,0|0,0,0]=2 93 B13R2.10 O=C1C[C@H](C2=CN=CC=C2)CN1 F13637 [0,0,0,1,1,0|2,0,0]=4 94 B13R2.10 O=C1NC[C@@H](C2=CC=CC=C2)O1 W13319 [0,0,0,1,1,0|2,0,0]=4 95 B13R2.10 O=C1N[C@H](C2=CC=CC=C2)CS1 39089 [0,0,0,1,1,0|1,1,0]=4 96 B13R2.31 NC1CC(CC2=CC=CC=C2)C1 67223 [0,0,0,1,1,0|1,0,1]=4 97 B13R2.31 O=C1CC(CC2=CC=CC=C2)C1 67222 [0,0,0,1,1,0|0,0,0]=2 98 B13R2.31 OC1CC(CC2=CC=CC=C2)C1 67206 [0,0,0,1,1,0|0,0,2]=4 99 B13R2.72 NC(=O)[C@@H]1NCC2=C1C=CC=C2 D84861 [0,0,0,1,1,0|2,0,0]=4 100 B13R2.72 O=C(O)[C@@H]1CNC2=C1C=CC=C2 60540 [0,0,0,1,1,0|2,0,0]=4 101 B13R2.72 O=C(O)[C@@H]1NCC2=C1C=CC=C2 F31040 [0,0,0,1,1,0|2,0,0]=4 102 B13R2.72 O=C(O)[C@@H]1NCC2=C1C=CC=C2 F52104 [0,0,0,1,1,0|2,0,0]=4 103 B13R2.72 O=C(O)[C@@H]1NCC2=C1C=CC=C2 Y10427 [0,0,0,1,1,0|2,0,0]=4 104 B13R2.163 O=C1CCCC2=CC=CN=C2N1 C76110 [0,0,0,1,1,0|2,0,0]=4 105 B13R2.163 O=C1CCOC2=C(C=CC=C2)C1 P11804 [0,0,0,1,1,0|1,0,0]=3 106 B13R2.163 O=C1NCCC2=C(C=CC=C2)N1 F21129 [0,0,0,1,1,0|2,0,0]=4 107 B13R2.423 O=C(Cl)[C@H]1C[C@@H]1C2=NC=CC=C2 AT21498 [0,0,0,1,1,0|2,0,0]=4 108 B13R2.423 O=C(O)C1CC1C2=CC=NC=C2 F52568 [0,0,0,1,1,0|2,0,0]=4 109 B13R2.423 O=C(O)C1CC1C2=CN=CC=C2 F52567 [0,0,0,1,1,0|2,0,0]=4 110 B13R2.423 O=C(O)C1CC1C2=NC=CC=C2 Y10094 [0,0,0,1,1,0|2,0,0]=4 111 B13R2.423 O=C(O)[C@H]1C[C@@H]1C2=CC=CC=C2 F12973 [0,0,0,1,1,0|1,0,0]=3 112 B13R2.423 O=C(O)[C@H]1C[C@@H]1C2=CC=CC=C2 W13292 [0,0,0,1,1,0|1,0,0]=3 113 B13R2.423 O=C(O)[C@H]1C[C@@H]1C2=CC=NC=C2 84939 [0,0,0,1,1,0|2,0,0]=4 114 B13R2.423 O=C(O)[C@H]1C[C@@H]1C2=CC=NC=C2 C93523 [0,0,0,1,1,0|2,0,0]=4 115 B13R2.423 O=C(O)[C@H]1C[C@@H]1C2=CN=CC=C2 AT10071 [0,0,0,1,1,0|2,0,0]=4 116 B13R2.423 O=C(O)[C@H]1C[C@@H]1C2=CN=CC=C2 AT22878 [0,0,0,1,1,0|2,0,0]=4 117 B13R2.423 O=C(O)[C@H]1C[C@@H]1C2=NC=CC=C2 91719 [0,0,0,1,1,0|2,0,0]=4 118 B13R2.423 O=C(O)[C@H]1C[C@@H]1C2=NC=CC=C2 AT22087 [0,0,0,1,1,0|2,0,0]=4 119 B15R2.31 BrC1=CCCN(CC2=CC=CC=C2)C1 S11209 [0,0,0,1,0,1|2,0,0]=4 120 B15R2.31 O=C1COC[C@H](CC2=CC=CC=C2)N1 W16215 [0,0,0,1,0,1|1,0,0]=3 121 B15R2.63 O=C(O)[C@H]1NCC[C@@H]1C2=CC=CC=C2 97931 [0,0,0,1,0,1|2,0,0]=4 122 B15R2.617 C=C1CC(COCC2=CC=CC=C2)C1 P12219 [0,0,0,1,0,1|2,0,0]=4 123 B15R2.1241 NC(=O)[C@@H]1CCN1CC2=CC=CC=C2 AB1147 [0,0,0,1,0,1|2,0,0]=4 124 B15R2.68122 O=C(O)C[C@@H]1OCCC2=C1C=CC=C2 H11095 [0,0,0,1,0,1|2,0,0]=4 125 B15R2.68122 O=C(O)C[C@H]1CCOC2=C1C=CC=C2 F53121 [0,0,0,1,0,1|2,0,0]=4 126 B15R2.59 CC(=O)N1CN[C@H](C2=CC=CC=C2)C1 33831 [0,1,0,1,0,0|2,0,0]=4 127 B15R2.14628 CC(=O)N1CCC(=O)C2=C1C=CC=C2 Y13463 [0,1,0,1,0,0|1,0,1]=4 128 B15R2.29 O=C1CCC(OC2=CC=CC=C2)CC1 F11807 [0,1,0,1,0,0|2,0,0]=4 129 B15R2.79765 COC(=O)[C@@H]1CNCC2=C1C=CC=C2 W15427 [0,1,0,1,0,0|2,0,0]=4 130 B15R2.79765 COC(=O)[C@@H]1NCCC2=C1C=CC=C2 AC2362 [0,1,0,1,0,0|2,0,0]=4 131 B15R2.27 O=C1CC(C2=CC=CC=C2)CC(=O)N1 11924 [0,1,0,1,0,0|1,0,1]=4 132 B15R2.325 C[C@H]1CC(=O)CN1CC2=CC=CC=C2 F50540 [0,1,0,1,0,0|2,0,0]=4 133 B15R2.325 O=C1N[C@@H](CC2=CC=CC=C2)C(=O)O1 30826 [0,1,0,1,0,0|1,0,1]=4 134 B15R2.1255 NC(C(=O)O)C1CCC2=C1C=CC=C2 D82325 [0,1,0,1,0,0|2,0,0]=4 135 B15R3.2009 O=C1N[C@@H]2C3=C(C=CC=C3)C[C@@H]2O1 AC8176 [0,0,0,2,0,0|2,0,0]=4 136 B15R3.2025 O=C1CC2CC(C1)C3=C2C=CC=C3 D82131 [0,0,0,2,0,0|1,0,0]=3 137 B15R3.14759 O=C1NC2=C3C(=CC=C2)CCCN13 W12362 [0,0,0,2,0,0|2,0,0]=4 138 B15R3.14759 O=C1NC2=C3C(=CC=C2)CCC[C@H]13 P16448 [0,0,0,2,0,0|2,0,0]=4 139 B11R1.91 CC(=O)C#CC1=CC=CC=C1 F21355 [0,0,0,0,2,0|0,0,2]=4 140 B11R1.91 C[C@H](N)CCC1=CC=CC=C1 Y11691 [0,0,0,0,2,0|1,0,1]=4 141 B11R1.91 NC(=O)CCC1=CC=NC=C1 AC6902 [0,0,0,0,2,0|2,0,0]=4 142 B11R1.91 NC(=O)CCC1=CN=CC=C1 AC6901 [0,0,0,0,2,0|2,0,0]=4 143 B11R1.91 NC(=O)COC1=CC=CC=C1 N16863 [0,0,0,0,2,0|2,0,0]=4 144 B11R1.91 O=C([O-])CCC1=CC=CC=C1 A11567 [0,0,0,0,2,0|1,0,0]=3 145 B11R1.91 O=[N+]([O-])CCC1=CC=CC=C1 35117 [0,0,0,0,2,0|2,0,0]=4 146 B15R1.504 O=C(O)CCCCCCC1=CC=CC=C1 F12272 [0,0,0,0,0,2|2,0,0]=4