0 B12R1.252 C[C@H](N)COCC1=CC=CC=C1 75113 [0,0,0,0,0,0|3,0,1]=4 1 B12R1.252 C[C@H](O)CCCC1=CC=NC=C1 AT26625 [0,0,0,0,0,0|2,0,1]=3 2 B11R1.28 NOCCNC1=CC=CC=C1 AT21708 [1,0,0,0,0,0|3,0,0]=4 3 B11R1.28 O=CCCCC1=CC=NC=C1 P16930 [1,0,0,0,0,0|1,0,0]=2 4 B11R1.28 OCCCNC1=NC=CC=C1 D86278 [1,0,0,0,0,0|2,0,1]=4 5 B13R1.149 O=C(O)C\C=C\C1=CC=CC(F)=C1 AC7961 [0,1,0,0,0,0|0,0,2]=3 6 B13R1.351 C[C@H](SCC1=CC=CC=C1)C(=O)O D85994 [0,1,0,0,0,0|1,0,0]=2 7 B13R1.351 O=C(O)C(=O)OCC1=CC=CC=C1 D76053 [0,1,0,0,0,0|1,0,1]=3 8 B13R1.513 O=C(O)CSCC1=CC=C(Br)C=C1 D85996 [0,1,0,0,0,0|1,0,0]=2 9 B13R1.718 O[C@H](CCl)CNCC1=CC=CC=C1 C12986 [0,1,0,0,0,0|2,0,1]=4 10 B13R1.3523 CC(C)(O)COCC1=CC=CC=C1 AT19586 [0,1,0,0,0,0|2,0,1]=4 11 B13R1.3523 [2H]C([2H])([2H])CCCC1=CC=CC=C1 D99441 [0,1,0,0,0,0|2,0,1]=4 12 B13R2.10 O=C1CC[C@@H](C2=CC=NC=C2)N1 AT26736 [0,0,0,1,0,0|2,0,0]=3 13 B13R2.10 O=C1CC[C@H](C2=CC=CC=C2)C1 94454 [0,0,0,1,0,0|1,0,0]=2 14 B13R2.10 O=C1NC[C@@H](C2=NC=CC=C2)N1 AC4396 [0,0,0,1,0,0|3,0,0]=4 15 B13R2.10 OC1CNC(C2=CC=CC=C2)C1 AT24300 [0,0,0,1,0,0|2,0,1]=4 16 B13R2.10 O[C@@H]1CN[C@H](C2=CC=CC=C2)C1 AT24302 [0,0,0,1,0,0|2,0,1]=4 17 B13R2.10 O[C@H]1CN[C@H](C2=CC=CC=C2)C1 AT24301 [0,0,0,1,0,0|2,0,1]=4 18 B13R2.31 NC1CC(CC2=CC=CC=C2)C1 67221 [0,0,0,1,0,0|2,0,1]=4 19 B13R2.31 O=C1C[C@H](SC2=CC=CC=C2)N1 P12916 [0,0,0,1,0,0|2,0,0]=3 20 B13R2.72 O=C(O)[C@@H]1COC2=C1C=CC=C2 AT19703 [0,0,0,1,0,0|1,0,0]=2 21 B13R2.72 O=C(O)[C@@H]1COC2=C1C=CC=C2 AT19704 [0,0,0,1,0,0|1,0,0]=2 22 B13R2.423 CC(=O)C1CC1C2=CC=CC=C2 AT10245 [0,0,0,1,0,0|1,0,0]=2 23 B13R2.423 O=C(O)[C@@H]1C[C@@H]1C2=CC=NC=C2 F52504 [0,0,0,1,0,0|1,0,0]=2 24 B13R2.423 O=C(O)[C@H]1C[C@@H]1C2=NC=CC=N2 AT12935 [0,0,0,1,0,0|2,0,0]=3 25 B11R1.91 C[C@H](O)CCC1=CC=NC=C1 AT24513 [0,0,0,0,1,0|2,0,1]=4 26 B11R1.91 O=C(O)CCC1=NN=CC=C1 P18641 [0,0,0,0,1,0|2,0,0]=3 27 B11R1.172 O=C(O)CCCC1=CNN=N1 F30379 [0,0,0,0,1,0|3,0,0]=4 28 B13R1.337 OB(O)CCCCC1=CC=CC=C1 D74828 [0,0,0,0,0,1|1,0,1]=3 29 B10R1.17 ICCCC1=CN=CC=C1 E70092 [2,0,0,0,0,0|2,0,0]=4 30 B12R1.8 C#CCNCCC1=CC=CC=C1 D75664 [1,1,0,0,0,0|1,0,1]=4 31 B12R1.8 OCCC\C=C\C1=CC=CC=C1 D73916 [1,1,0,0,0,0|0,0,2]=4 32 B12R1.27 C[C@@H](CO)OCC1=CC=CC=C1 F31051 [1,1,0,0,0,0|1,0,1]=4 33 B12R1.27 NC[C@@H](F)CCC1=CC=CC=C1 D76606 [1,1,0,0,0,0|1,0,1]=4 34 B12R1.32 NCC[C@H](F)CC1=CC=CC=C1 D76607 [1,1,0,0,0,0|1,0,1]=4 35 B12R1.21 O=C(O)\C=C\C1=CC=C(I)C=C1 D74777 [0,1,0,0,1,0|0,0,2]=4 36 B12R1.43 N[13C@@H](CC1=CC=CC=C1)C(=O)O D98682 [0,1,0,0,1,0|0,0,0]=2 37 B12R1.43 N[C@@H](CC1=NN=CC=C1)C(=O)O Y14572 [0,1,0,0,1,0|2,0,0]=4 38 B12R1.107 C[C@H](NC(N)=O)C1=CC=CC=C1 C11623 [0,1,0,0,1,0|2,0,0]=4 39 B12R1.107 N[C@@H](CC(=O)O)C1=CC=NC=C1 75062 [0,1,0,0,1,0|1,0,0]=3 40 B12R1.107 N[C@@H](CC(=O)O)C1=CN=CN=C1 AT22955 [0,1,0,0,1,0|2,0,0]=4 41 B12R1.107 N[C@@H](CC(=O)O)C1=CN=CN=C1 AT22956 [0,1,0,0,1,0|2,0,0]=4 42 B12R1.107 N[C@@H](CC(=O)O)C1=CN=CN=C1 AT26008 [0,1,0,0,1,0|2,0,0]=4 43 B12R1.125 O=C(O)CCC1=CC=CN=C1Br F30825 [0,1,0,0,1,0|1,0,0]=3 44 B14R1.677 C[C@H](O)CNCCC1=CC=C(Cl)C=C1 D77442 [0,1,0,0,0,1|1,0,1]=4 45 B14R1.677 C[C@H](O)CNCCC1=CC=C(Cl)C=C1 D77443 [0,1,0,0,0,1|1,0,1]=4 46 B14R1.6449 O=C(O)[C@@H](O)COCC1=CC=CC=C1 78619 [0,1,0,0,0,1|0,0,0]=2 47 B14R1.687 CC1=C(F)C=CC(CCCC(=O)O)=C1 75927 [0,2,0,0,0,0|0,0,0]=2 48 B14R1.5978 N[C@@H](CC(=O)O)CC1=CC(O)=CC=C1 AC3985 [0,2,0,0,0,0|0,0,0]=2 49 B14R1.5978 N[C@@H](CC(=O)O)CC1=CC=CC(Br)=C1 AC7261 [0,2,0,0,0,0|0,0,0]=2 50 B14R1.5978 N[C@@H](CC(=O)O)CC1=CC=CC(Cl)=C1 AC3585 [0,2,0,0,0,0|0,0,0]=2 51 B14R1.5978 N[C@@H](CC(=O)O)CC1=CC=CC(F)=C1 AC3118 [0,2,0,0,0,0|0,0,0]=2 52 B14R1.337 CC1=C(C[C@@H](N)CC(=O)O)C=CC=C1 AC3565 [0,2,0,0,0,0|0,0,0]=2 53 B14R1.337 N[C@@H](CC(=O)O)CC1=C(Br)C=CC=C1 AC3578 [0,2,0,0,0,0|0,0,0]=2 54 B14R1.337 N[C@@H](CC(=O)O)CC1=C(Cl)C=CC=C1 AC3566 [0,2,0,0,0,0|0,0,0]=2 55 B14R1.337 N[C@@H](CC(=O)O)CC1=C(F)C=CC=C1 AC3575 [0,2,0,0,0,0|0,0,0]=2 56 B14R1.337 N[C@@H](CC(=O)O)CC1=C(O)C=CC=C1 AC4115 [0,2,0,0,0,0|0,0,0]=2 57 B14R1.433 N[C@@H](CC1=CC=CC=C1)CS(=O)(=O)[O-] D74835 [0,2,0,0,0,0|1,0,1]=4 58 B14R1.698 CC1=CC=C(C[C@@H](N)CC(=O)O)C=C1 AC6182 [0,2,0,0,0,0|0,0,0]=2 59 B14R1.698 N[C@@H](CC(=O)O)CC1=CC=C(Br)C=C1 AC3569 [0,2,0,0,0,0|0,0,0]=2 60 B14R1.698 N[C@@H](CC(=O)O)CC1=CC=C(F)C=C1 AC6608 [0,2,0,0,0,0|0,0,0]=2 61 B14R1.698 N[C@@H](CC(=O)O)CC1=CC=C(I)C=C1 AC4113 [0,2,0,0,0,0|0,0,0]=2 62 B14R1.698 N[C@@H](CC(=O)O)CC1=CC=C(O)C=C1 FD10308 [0,2,0,0,0,0|0,0,0]=2 63 B14R1.520 CCOC(=O)CCCC1=NC=CC=N1 D76460 [0,2,0,0,0,0|2,0,0]=4 64 B14R1.520 CCOC(=O)\C=C/CC1=CC=CC=C1 61580 [0,2,0,0,0,0|0,0,2]=4 65 B12R2.1 C#C[C@H]1CCC2=C1C=CC=C2 C11457 [1,0,0,1,0,0|1,0,1]=4 66 B12R2.1 CN[C@H]1CCC2=C1C=CC=C2 AT22268 [1,0,0,1,0,0|2,0,0]=4 67 B12R2.1 CN[C@H]1CCC2=C1C=CC=C2 AT22269 [1,0,0,1,0,0|2,0,0]=4 68 B12R2.1 O=C[C@@H]1COC2=C1C=CC=C2 AT24011 [1,0,0,1,0,0|1,0,0]=3 69 B12R2.1 OC[C@H]1COC2=C1C=CC=C2 86172 [1,0,0,1,0,0|1,0,1]=4 70 B12R2.1 OC[C@H]1COC2=C1C=CC=C2 AT24013 [1,0,0,1,0,0|1,0,1]=4 71 B12R2.1 OC[C@H]1COC2=C1C=CC=C2 AT24014 [1,0,0,1,0,0|1,0,1]=4 72 B12R2.2 C1=CC=C([C@@H]2CCON2)C=C1 E71447 [1,0,0,1,0,0|2,0,0]=4 73 B12R2.23 OC1CCC1C2=CC=CC=C2 84063 [1,0,0,1,0,0|0,0,1]=3 74 B12R2.23 O[C@@H]1CO[C@@H]1C2=CC=CC=C2 E73295 [1,0,0,1,0,0|1,0,1]=4 75 B12R2.23 O[C@H]1CO[C@@H]1C2=CC=CC=C2 E73297 [1,0,0,1,0,0|1,0,1]=4 76 B12R2.1081 O=C1CCOC2=C1C=CC=N2 AT19775 [1,0,0,1,0,0|2,0,0]=4 77 B12R2.1081 O=C1CCOC2=C1C=CN=C2 AT19772 [1,0,0,1,0,0|2,0,0]=4 78 B12R2.1081 O=C1COCC2=C1C=CN=C2 P20308 [1,0,0,1,0,0|2,0,0]=4 79 B12R2.2058 C1=CC=C(CC2CNC2)C=C1 P15109 [1,0,0,1,0,0|2,0,0]=4 80 B12R2.22 O=C1CC(C2=CC=NC=C2)C1 F53800 [0,0,0,1,1,0|2,0,0]=4 81 B12R2.24 O=C1CCC2=C(C=NC=C2)N1 AC7087 [0,0,0,1,1,0|2,0,0]=4 82 B12R2.3190 CC(=O)[C@@H]1CC2=C1C=CC=C2 E72984 [0,0,0,1,1,0|1,0,0]=3 83 B12R2.3190 O=C(Cl)[C@@H]1CC2=C1C=CC=C2 E73149 [0,0,0,1,1,0|1,0,0]=3 84 B12R2.1354 O=C(O)[C@H]1C[C@@H]1C2=CC=CS2 AT22397 [0,0,0,1,1,0|1,0,0]=3 85 B12R2.1354 O=C(O)[C@H]1C[C@@H]1C2=CC=CS2 AT22520 [0,0,0,1,1,0|1,0,0]=3 86 B14R2.21 C[C@@H]1CNC[C@@H](C2=CC=CC=C2)O1 F19006 [0,0,0,1,0,1|1,0,1]=4 87 B14R2.21 C[C@H]1CNC[C@@H](C2=CC=CC=C2)O1 F19005 [0,0,0,1,0,1|1,0,1]=4 88 B14R2.21 O=C1CCC[C@H](C2=CC=CC=C2)C1 T72643 [0,0,0,1,0,1|1,0,0]=3 89 B14R2.21 O=C1CCC[C@H](C2=CC=NC=C2)C1 79704 [0,0,0,1,0,1|2,0,0]=4 90 B14R2.21 O=C1CCC[C@H](C2=CN=CC=C2)C1 79669 [0,0,0,1,0,1|2,0,0]=4 91 B14R2.21 O[C@H]1CCC[C@@H](C2=CC=CC=C2)C1 D75512 [0,0,0,1,0,1|1,0,1]=4 92 B14R2.333 O=S1(=O)NCC[C@H]1C2=CC=CC=C2 AT15722 [0,0,0,1,0,1|1,0,1]=4 93 B14R2.790 O=C(O)C[C@H]1C[C@@H]1C2=CC=CC=C2 E73141 [0,0,0,1,0,1|0,0,0]=2 94 B14R2.5495 O=S1(=O)CCNCC2=C1C=CC=C2 D77191 [0,0,0,1,0,1|1,0,1]=4 95 B14R2.31359 CC(=O)N1CCOC2=C1C=CC=C2 AT25868 [0,0,0,1,0,1|2,0,0]=4 96 B14R2.31359 O=C(O)C1=CCCC2=C1C=CC=C2 AT23527 [0,0,0,1,0,1|0,0,1]=3 97 B14R2.68 O=C1CN[C@H](C2=CC=CC=C2)CO1 AT19643 [0,1,0,1,0,0|1,0,0]=3 98 B14R2.779 O=C(O)C1CC(C2=CC=NC=C2)C1 D74730 [0,1,0,1,0,0|1,0,0]=3 99 B14R2.9520 O=C(O)C1CC1(F)C2=CC=CC=C2 CS1323 [0,1,0,1,0,0|0,0,0]=2 100 B14R2.9520 O=C(O)[C@@H]1C[C@@]1(F)C2=CC=CC=C2 AT23660 [0,1,0,1,0,0|0,0,0]=2 101 B14R2.9520 O=C(O)[C@H]1C[C@@]1(F)C2=CC=CC=C2 AT23661 [0,1,0,1,0,0|0,0,0]=2 102 B14R2.25733 O=C1N[C@@H](C(=O)O)C2=C1C=CC=C2 D83315 [0,1,0,1,0,0|1,0,1]=4 103 B14R2.29285 O=S1(=O)CC[C@H](O)C2=C1C=CC=C2 AT26076 [0,1,0,1,0,0|1,0,1]=4 104 B14R2.29285 O=S1(=O)CC[C@H](O)C2=C1C=CC=C2 AT26077 [0,1,0,1,0,0|1,0,1]=4 105 B14R2.22 O=C1CC[C@@H](C2=CC=CC(Br)=C2)N1 74694 [0,1,0,1,0,0|1,0,0]=3 106 B14R2.300 CC(=O)[C@@H]1CCC2=CC(Br)=CN=C21 93547 [0,1,0,1,0,0|2,0,0]=4 107 B14R2.300 O=C(O)[C@@H]1NCC2=C1C=CC(Br)=C2 Y14448 [0,1,0,1,0,0|1,0,0]=3 108 B14R2.300 O=C(O)[C@@H]1NCC2=C1C=CC(Br)=C2 Y14472 [0,1,0,1,0,0|1,0,0]=3 109 B14R2.300 O=C(O)[C@@H]1NCC2=C1C=CC(Br)=C2 Y14483 [0,1,0,1,0,0|1,0,0]=3 110 B14R2.4476 CC1=CC=CC([C@H]2C[C@H]2C(=O)O)=C1 AT22296 [0,1,0,1,0,0|0,0,0]=2 111 B14R2.4476 NC1=CC=CC([C@H]2C[C@H]2C(=O)O)=C1 AT22287 [0,1,0,1,0,0|0,0,0]=2 112 B14R2.4476 O=C(O)[C@@H]1C[C@@H]1C2=CC=CC(Br)=C2 AT22285 [0,1,0,1,0,0|0,0,0]=2 113 B14R2.4476 O=C(O)[C@@H]1C[C@@H]1C2=CC=CC(Cl)=C2 AT22283 [0,1,0,1,0,0|0,0,0]=2 114 B14R2.4476 O=C(O)[C@@H]1C[C@@H]1C2=CC=CC(F)=C2 AT22281 [0,1,0,1,0,0|0,0,0]=2 115 B14R2.4476 O=C(O)[C@H]1C[C@@H]1C2=CC=CC(Br)=C2 AC8132 [0,1,0,1,0,0|0,0,0]=2 116 B14R2.4476 O=C(O)[C@H]1C[C@@H]1C2=CC=CC(Cl)=C2 58113 [0,1,0,1,0,0|0,0,0]=2 117 B14R2.4476 O=C(O)[C@H]1C[C@@H]1C2=CC=CC(F)=C2 AC8127 [0,1,0,1,0,0|0,0,0]=2 118 B14R2.4476 O=C(O)[C@H]1C[C@@H]1C2=CC=CC(F)=C2 AC9143 [0,1,0,1,0,0|0,0,0]=2 119 B14R2.7974 O=C1CNCC2=C(C=CC(Cl)=C2)N1 D73524 [0,1,0,1,0,0|2,0,0]=4 120 B14R2.8053 O=C(O)[C@@H]1CCC2=CC=CC(=O)N21 AT16535 [0,1,0,1,0,0|1,0,0]=3 121 B14R2.8053 O=C(O)[C@@H]1CCC2=CC=CC(=O)N21 AT22974 [0,1,0,1,0,0|1,0,0]=3 122 B14R2.8053 O=C(O)[C@@H]1CCC2=NC=CC(=O)N21 AC3146 [0,1,0,1,0,0|2,0,0]=4 123 B14R2.9057 O=C1CC(OC2=CC=CC(Br)=C2)C1 P13020 [0,1,0,1,0,0|2,0,0]=4 124 B14R2.781 O=C(O)C1=CC2=C(C=CC=C2)CC1 AT23526 [0,1,0,1,0,0|0,0,1]=3 125 B14R2.781 O=C(O)[C@@H]1COC2=C(C=CC=C2)N1 F12435 [0,1,0,1,0,0|1,0,0]=3 126 B14R2.5443 CC1=C([C@H]2C[C@@H]2C(=O)O)C=CC=C1 AC8631 [0,1,0,1,0,0|0,0,0]=2 127 B14R2.5443 CC1=C([C@H]2C[C@@H]2C(=O)O)C=CC=C1 AC9524 [0,1,0,1,0,0|0,0,0]=2 128 B14R2.5443 O=C(O)[C@H]1C[C@@H]1C2=C(Br)C=CC=C2 AC8825 [0,1,0,1,0,0|0,0,0]=2 129 B14R2.5443 O=C(O)[C@H]1C[C@@H]1C2=C(F)C=CC=C2 AC8361 [0,1,0,1,0,0|0,0,0]=2 130 B14R2.5443 O=C(O)[C@H]1C[C@@H]1C2=C(F)C=CC=C2 AC9690 [0,1,0,1,0,0|0,0,0]=2 131 B14R2.598 CC1NC(=O)CC1C2=CC=CC=C2 D76767 [0,1,0,1,0,0|2,0,0]=4 132 B14R2.741 N[C@H]1CCC2=C(C=CC=C2)NC1=O AT16395 [0,1,0,1,0,0|1,0,0]=3 133 B14R2.741 N[C@H]1COC2=C(C=CC=C2)NC1=O 57967 [0,1,0,1,0,0|2,0,0]=4 134 B14R2.741 N[C@H]1COC2=C(C=CC=C2)NC1=O 57968 [0,1,0,1,0,0|2,0,0]=4 135 B14R2.9535 N[C@]1(C(=O)O)COC2=C1C=CC=C2 93759 [0,1,0,1,0,0|1,0,0]=3 136 B14R2.20 O=C1CC[C@H](C2=CC=C(Cl)C=C2)C1 53473 [0,1,0,1,0,0|1,0,0]=3 137 B14R2.20 O=C1CC[C@H](C2=CC=C(F)C=C2)C1 53470 [0,1,0,1,0,0|1,0,0]=3 138 B14R2.380 O=C1CCOC2=C(C=C(Br)C=C2)N1 D76459 [0,1,0,1,0,0|2,0,0]=4 139 B14R2.4402 CC1=CC=C([C@H]2C[C@@H]2C(=O)O)C=C1 AC9626 [0,1,0,1,0,0|0,0,0]=2 140 B14R2.4402 CC1=CC=C([C@H]2C[C@@H]2C(=O)O)C=C1 AC9675 [0,1,0,1,0,0|0,0,0]=2 141 B14R2.4402 CC1=CC=C([C@H]2C[C@H]2C(=O)O)C=C1 AT22295 [0,1,0,1,0,0|0,0,0]=2 142 B14R2.4402 NC1=CC=C([C@H]2C[C@H]2C(=O)O)C=C1 AT22288 [0,1,0,1,0,0|0,0,0]=2 143 B14R2.4402 NC1=NC=C([C@H]2C[C@@H]2C(=O)O)C=C1 D74323 [0,1,0,1,0,0|1,0,0]=3 144 B14R2.4402 O=C(O)[C@@H]1C[C@@H]1C2=CC=C(Br)C=C2 AT22286 [0,1,0,1,0,0|0,0,0]=2 145 B14R2.4402 O=C(O)[C@@H]1C[C@@H]1C2=CC=C(Cl)C=C2 AT22284 [0,1,0,1,0,0|0,0,0]=2 146 B14R2.4402 O=C(O)[C@@H]1C[C@@H]1C2=CC=C(F)C=C2 AT22282 [0,1,0,1,0,0|0,0,0]=2 147 B14R2.4402 O=C(O)[C@H]1C[C@@H]1C2=CC=C(F)C=C2 96592 [0,1,0,1,0,0|0,0,0]=2 148 B14R2.5816 O=C(O)[C@@H]1COC2=C1C=C(Cl)C=C2 AT21372 [0,1,0,1,0,0|1,0,0]=3 149 B14R2.5816 O=C(O)[C@@H]1COC2=C1C=C(F)C=C2 AT21371 [0,1,0,1,0,0|1,0,0]=3 150 B14R2.958 COC(=O)[C@H]1C[C@@H]1C2=CN=CC=C2 F50025 [0,1,0,1,0,0|1,0,0]=3 151 B14R2.958 COC(=O)[C@H]1C[C@@H]1C2=CN=CC=C2 F50055 [0,1,0,1,0,0|1,0,0]=3 152 B10R1.18 O=C(Cl)NC1=CC=CC=C1 D86031 [0,0,0,0,2,0|2,0,0]=4 153 B10R1.18 O=C(O)CC1=CC=CC=C1 AT24078 [0,0,0,0,2,0|0,0,0]=2 154 B10R1.18 O=C(O)CC1=CN=NC=C1 P19188 [0,0,0,0,2,0|2,0,0]=4 155 B10R1.18 O=C(O)CC1=NC=NC=C1 P10413 [0,0,0,0,2,0|2,0,0]=4 156 B10R1.18 O=C(O)CC1=NN=CC=C1 P10994 [0,0,0,0,2,0|2,0,0]=4 157 B10R1.66 O=C(O)CCC1=NNC=C1 AT25833 [0,0,0,0,2,0|2,0,0]=4 158 B10R1.66 O=C(O)CCC1=NOC=C1 E72890 [0,0,0,0,2,0|2,0,0]=4 159 B14R1.422 O=C(O)CCC\C=C\C1=CC=CC=C1 92619 [0,0,0,0,0,2|0,0,0]=2