0 B13R1.348 CC(=O)CC(=O)NC1=CC=CC=C1 AK104968 [0,0,0,0,0,0|2,0,1]=3 1 B13R1.348 CC(C)CC(CC1=CC=CC=C1)=O AK115092 [0,0,0,0,0,0|0,0,0]=0 2 B12R1.32 C(C)OC(CC1=NC=CC=N1)=O AK-24266 [1,0,0,0,0,0|3,0,0]=4 3 B12R1.32 CCCC(CC1=CC=CC=C1)=O AK113874 [1,0,0,0,0,0|0,0,0]=1 4 B12R1.32 O=C(NC1=CC=CC=C1)CC#N AK174428 [1,0,0,0,0,0|2,0,1]=4 5 B12R1.32 O=C(OCC)CC1=CC=CC=C1 AK116248 [1,0,0,0,0,0|1,0,0]=2 6 B12R1.32 O=C(OCC)CC1=CC=CN=C1 AK-81622 [1,0,0,0,0,0|2,0,0]=3 7 B12R1.32 O=C(OCC)C[N+]1=CC=CC=C1 AK-60276 [1,0,0,0,0,0|2,0,0]=3 8 B12R1.252 CN(C)CCOC1=CC=CC=C1 AK-58292 [1,0,0,0,0,0|2,0,1]=4 9 B14R1.433 C(C)(C)(C)OC(=O)NC1=CC=NC=C1 AK-48633 [0,1,0,0,0,0|3,0,0]=4 10 B14R1.433 CC(C)(C)OC(=O)OC1=CC=CC=C1 AK111366 [0,1,0,0,0,0|2,0,0]=3 11 B14R1.433 O=C(OC(C)(C)C)NC1=CC=CN=C1 AK-80168 [0,1,0,0,0,0|3,0,0]=4 12 B14R1.433 O=C(OC(C)(C)C)NC1=NC=CC=C1 AK-44344 [0,1,0,0,0,0|3,0,0]=4 13 B14R1.743 COC(=O)CC(=O)CC1=CC=CC=C1 AK-78922 [0,1,0,0,0,0|1,0,1]=3 14 B14R1.5978 O=C(OC(C)C)NC1=CC=CC(Cl)=C1 AK343409 [0,1,0,0,0,0|2,0,0]=3 15 B14R2.19 NC1CN(CC2=CC=CC=C2)CC1 AK-80473 [0,0,0,1,0,0|3,0,0]=4 16 B14R2.19 N[C@@H]1CN(CC2=CC=CC=C2)CC1 AK-42863 [0,0,0,1,0,0|3,0,0]=4 17 B14R2.19 N[C@@H]1CN(CC2=CC=CC=C2)CC1 AK-57724 [0,0,0,1,0,0|3,0,0]=4 18 B14R2.19 OC1CN(CC2=CC=CC=C2)CC1 AK-39172 [0,0,0,1,0,0|3,0,0]=4 19 B14R2.598 O=C1CC(C)=NN1C2=CC=CC=C2 AK128848 [0,0,0,1,0,0|2,0,1]=4 20 B14R2.642 CC(N1C2=CC=CC=C2N=C1N)C AK209842 [0,0,0,1,0,0|3,0,0]=4 21 B12R1.107 CC(CC(C1=CC=CC=C1)=O)=O AK161752 [0,0,0,0,1,0|1,0,1]=3 22 B14R1.423 O=C(O)CNC(CC1=CC=CC=C1)=O AK135274 [0,0,0,0,0,1|2,0,1]=4 23 B14R1.423 O=C(OCC(C)C)CC1=CC=CC=C1 AK113962 [0,0,0,0,0,1|0,0,0]=1 24 B11R1.28 BrCCOCC1=CC=CC=C1 AK-47866 [2,0,0,0,0,0|2,0,0]=4 25 B11R1.28 C(C1=CC=CC=C1)OCCN AK-34948 [2,0,0,0,0,0|2,0,0]=4 26 B11R1.28 C1=C(CCCCO)C=CC=C1 AK-34737 [2,0,0,0,0,0|1,0,1]=4 27 B11R1.28 CCCCCC1=NC=CC=C1 AK116759 [2,0,0,0,0,0|1,0,1]=4 28 B11R1.28 CCCNCC1=CC=CC=C1 AK-90312 [2,0,0,0,0,0|1,0,0]=3 29 B11R1.28 NCCOCC1=CC=CC=C1 AK174588 [2,0,0,0,0,0|2,0,0]=4 30 B11R1.28 OCCNCC1=CC=CC=C1 AK105875 [2,0,0,0,0,0|2,0,0]=4 31 B11R1.28 OCCOCC1=CC=CC=C1 AK110808 [2,0,0,0,0,0|2,0,0]=4 32 B11R1.40 NNC(=O)CC1=CC=CC=C1 AK-77117 [2,0,0,0,0,0|2,0,0]=4 33 B11R1.40 O=C(NC)CC1=CC=CN=C1 AK175433 [2,0,0,0,0,0|2,0,0]=4 34 B11R1.40 O=C(NC1=CC=CC=C1)CCl AK-95957 [2,0,0,0,0,0|2,0,0]=4 35 B11R1.40 O=C(OC)CC1=CC=CC=C1 AK163377 [2,0,0,0,0,0|1,0,0]=3 36 B11R1.40 O=C(OC)OC1=CC=CC=C1 AK600729 [2,0,0,0,0,0|2,0,0]=4 37 B11R1.40 O=C(OC1=CC=CC=C1)CBr AK105971 [2,0,0,0,0,0|2,0,0]=4 38 B13R1.19 C1=C(CC(OCC)=O)C=CC(=C1)O AK-62643 [1,1,0,0,0,0|1,0,0]=3 39 B13R1.19 C1=CC(=CC=C1CC(OCC)=O)Br AK-73014 [1,1,0,0,0,0|1,0,0]=3 40 B13R1.19 C1=CC(=CC=C1CC(OCC)=O)Cl AK-45269 [1,1,0,0,0,0|1,0,0]=3 41 B13R1.19 C1=CC(=CC=C1CC(OCC)=O)F AK-35766 [1,1,0,0,0,0|1,0,0]=3 42 B13R1.19 O=C(OCC)CC1=CC=C(N)C=C1 AK-77257 [1,1,0,0,0,0|1,0,0]=3 43 B13R1.19 O=C(OCC)CC1=CC=C(N)N=C1 AK165027 [1,1,0,0,0,0|2,0,0]=4 44 B13R1.20 BrC1=CC=CC(=C1)CC(=O)OCC AK-47271 [1,1,0,0,0,0|1,0,0]=3 45 B13R1.20 CCOC(=O)CC1=NC(Br)=CC=C1 AK110628 [1,1,0,0,0,0|2,0,0]=4 46 B13R1.20 CCOC(=O)CC1=NC(C)=CC=C1 AK-90308 [1,1,0,0,0,0|2,0,0]=4 47 B13R1.20 O=C(OCC)CC1=CC=CC(O)=C1 AK146400 [1,1,0,0,0,0|1,0,0]=3 48 B13R1.20 O=C(OCC)CC1=NC(Cl)=CC=C1 AK-74296 [1,1,0,0,0,0|2,0,0]=4 49 B13R1.20 O=C(OCC)CC1=NC(N)=CC=C1 AK-72798 [1,1,0,0,0,0|2,0,0]=4 50 B13R1.47 O=C(OCC)[C@H](N)C1=CC=CC=C1 AK-63329 [1,1,0,0,0,0|1,0,0]=3 51 B13R1.470 CCOC(=O)CC1=C(Br)C=NC=C1 AK-89593 [1,1,0,0,0,0|2,0,0]=4 52 B13R1.470 CCOC(=O)CC1=C(Cl)C=CC=C1 AK-40513 [1,1,0,0,0,0|1,0,0]=3 53 B13R1.470 CCOC(=O)CC1=NC=CC=C1Br AK-82088 [1,1,0,0,0,0|2,0,0]=4 54 B13R1.470 O=C(OCC)CC1=CC=CC=C1I AK146854 [1,1,0,0,0,0|1,0,0]=3 55 B13R1.718 CC(CBr)COCC1=CC=CC=C1 AK103236 [1,1,0,0,0,0|1,0,0]=3 56 B13R1.3523 CC(O)(C)CNCC1=CC=CC=C1 AK173248 [1,1,0,0,0,0|1,0,0]=3 57 B13R1.3523 C[Si](C)(C)CNCC1=CC=CC=C1 AK-46796 [1,1,0,0,0,0|1,1,0]=4 58 B13R1.148 O=C(OC1=CC=CC(N)=C1)N(C)C AK-33963 [0,1,0,0,1,0|2,0,0]=4 59 B13R1.353 CC(C(=O)NC1=CC=CN=C1)(C)C AK-36158 [0,1,0,0,1,0|2,0,0]=4 60 B13R1.353 CC(C)(C)C(NC1=CC=NC=C1)=O AK-50056 [0,1,0,0,1,0|2,0,0]=4 61 B13R1.353 CC(C)(C)C(NC1=NC=CC=C1)=O AK-39178 [0,1,0,0,1,0|2,0,0]=4 62 B13R1.132 O=C(OC(C)C)C1=CC=C(O)C=C1 AK116636 [0,1,0,0,1,0|1,0,0]=3 63 B13R1.147 O=C(OC(C)C)C1=CC=CC(N)=C1 AK118416 [0,1,0,0,1,0|1,0,0]=3 64 B13R1.201 O=C(OC(C)C)C1=CC=CC=C1N AK-47959 [0,1,0,0,1,0|1,0,0]=3 65 B13R1.347 CC(C)NS(=O)(=O)C1=CC=CC=C1 AK102431 [0,1,0,0,1,0|2,0,0]=4 66 B13R1.347 O=S(C1=CC=CC=C1)(OC(C)C)=O AK167578 [0,1,0,0,1,0|2,0,0]=4 67 B15R1.3675 CC(C)C(=O)CC(=O)NC1=CC=CC=C1 AK-33034 [0,1,0,0,0,1|1,0,0]=3 68 B15R1.741 C[C@H](NC(OCC1=CC=CC=C1)=O)CN AK-42239 [0,1,0,0,0,1|1,0,0]=3 69 B15R1.741 O=C(OC)CC(OCC1=CC=CC=C1)=O AK-43128 [0,1,0,0,0,1|1,0,1]=4 70 B15R1.741 O=C(OCC1=CC=CC=C1)N[C@@H](C)CO AK-81735 [0,1,0,0,0,1|1,0,0]=3 71 B15R1.3678 CC(C)[C@@H](N)C(OCC1=CC=CC=C1)=O AK-62685 [0,1,0,0,0,1|0,0,0]=2 72 B15R1.3678 C[C@@H](O)[C@H](N)C(OCC1=CC=CC=C1)=O AK119675 [0,1,0,0,0,1|1,0,0]=3 73 B15R1.3678 C[C@@H](O)[C@H](N)C(OCC1=CC=CC=C1)=O AK161886 [0,1,0,0,0,1|1,0,0]=3 74 B15R1.3678 C[C@H](O)[C@@H](N)C(OCC1=CC=CC=C1)=O AK170255 [0,1,0,0,0,1|1,0,0]=3 75 B15R1.3678 [C@H](N)(C(C)C)C(=O)OCC1=CC=CC=C1 AK-41455 [0,1,0,0,0,1|0,0,0]=2 76 B15R1.3678 [C@H](N)(C(C)C)C(=O)OCC1=CC=CC=C1 AK-49601 [0,1,0,0,0,1|0,0,0]=2 77 B15R1.5802 NC1=C(C=CC=C1)NC(OC(C)(C)C)=O AK-39300 [0,2,0,0,0,0|2,0,0]=4 78 B15R1.5802 O=C(OC(C)(C)C)NC1=CC=CC=C1O AK150539 [0,2,0,0,0,0|2,0,0]=4 79 B15R1.3977 O=C(OC(C)(C)C)[C@@H](N)C1=CC=CC=C1 AK-60213 [0,2,0,0,0,0|1,0,0]=3 80 B15R1.3977 O=C(OC(C)(C)C)[C@@H](N)C1=CC=CC=C1 AK-90903 [0,2,0,0,0,0|1,0,0]=3 81 B15R1.3977 O=C(OC(C)(C)C)[C@H](N)C1=CC=CC=C1 AK-91506 [0,2,0,0,0,0|1,0,0]=3 82 B15R1.913 CC(C)(C)OC(=O)CC1=CC=C(N)C=C1 AK-62983 [0,2,0,0,0,0|1,0,0]=3 83 B15R1.913 O=C(OC(C)(C)C)NC1=CC=C(N)C=C1 AK-57046 [0,2,0,0,0,0|2,0,0]=4 84 B15R1.913 O=C(OC(C)(C)C)NC1=CC=C(O)C=C1 AK-42642 [0,2,0,0,0,0|2,0,0]=4 85 B15R1.8303 O=C(OC(C)(C)C)NC1=CC=CC(N)=C1 AK-36108 [0,2,0,0,0,0|2,0,0]=4 86 B15R1.809 O=C(OCC)CC(CC1=CC=CC=C1)=O AK-32542 [0,2,0,0,0,0|1,0,1]=4 87 B13R2.15 NC1C(C2=CC=CC=C2)CCC1 AK162235 [1,0,0,1,0,0|1,0,1]=4 88 B13R2.26 C1=CC=CC2=C1[NH]C(=N2)CCC AK-31915 [1,0,0,1,0,0|2,0,0]=4 89 B13R2.64 N1(CC2=CC=CC=C2)CCCC1 AK140155 [1,0,0,1,0,0|2,0,0]=4 90 B13R2.135 O=C1N(CC)C2=CC=CC=C2N1 AK-92954 [1,0,0,1,0,0|2,0,0]=4 91 B13R2.163 C1=CC=CC2=C1NC(=O)CCC2 AK-25978 [1,0,0,1,0,0|1,0,0]=3 92 B13R2.163 O=C1CCCC2=CC=CN=C2N1 AK-87283 [1,0,0,1,0,0|2,0,0]=4 93 B13R2.163 O=C1NC2=CC=CC=C2NCC1 AK-45215 [1,0,0,1,0,0|2,0,0]=4 94 B13R2.163 O=C1NCCC2=CC=CC=C2N1 AK551054 [1,0,0,1,0,0|2,0,0]=4 95 B13R2.328 O=C1NC2=C(C=CC=C2)N(C)C1 AK-38608 [1,0,0,1,0,0|2,0,0]=4 96 B13R2.2382 C1(COCC2=CC=CC=C2)OC1 AK101061 [1,0,0,1,0,0|2,0,0]=4 97 B13R2.2382 [C@@H]1(COCC2=CC=CC=C2)OC1 AK-77308 [1,0,0,1,0,0|2,0,0]=4 98 B13R2.2382 [C@H]1(COCC2=CC=CC=C2)OC1 AK-49064 [1,0,0,1,0,0|2,0,0]=4 99 B13R2.3122 CC1(C)CNCC2=C1C=CC=C2 AK140770 [1,0,0,1,0,0|1,0,0]=3 100 B13R2.359 C1=CC=C2C(C(=NC2=C1)C)(C)C AK-47497 [0,0,0,1,1,0|2,0,0]=4 101 B13R2.359 C1=CC=CC2=C1C(C(=O)N2)(C)C AK-39322 [0,0,0,1,1,0|1,0,0]=3 102 B13R2.369 O=C1NC2=C(C=CC=C2)CC1N AK-27578 [0,0,0,1,1,0|2,0,0]=4 103 B13R2.12159 CC1(C)CC(=O)C2=CC=CC=C12 AK-90073 [0,0,0,1,1,0|0,0,0]=2 104 B15R2.27 O=C1CC(CC(C2=CC=CC=C2)C1)=O AK113533 [0,0,0,1,0,1|1,0,1]=4 105 B15R2.325 NC1CN(CC2=CC=CC=C2)C(=O)C1 AK102937 [0,0,0,1,0,1|1,0,0]=3 106 B15R2.325 O=C1N(CC2=CC=CC=C2)CC(N)C1 AK554482 [0,0,0,1,0,1|1,0,0]=3 107 B15R2.13973 C1=CC(=CC2=C1NC(=O)OC2(C)C)Br AK-34095 [0,1,0,1,0,0|2,0,0]=4 108 B15R2.13973 O=C1NC2=C(C=C(Br)C=C2)C(C)(C)C1 AK-27467 [0,1,0,1,0,0|1,0,0]=3 109 B15R2.15 OCC1CN(CC2=CC=CC=C2)CC1 AK-29417 [0,1,0,1,0,0|2,0,0]=4 110 B15R2.7491 O=C1NC2=C(C=CC(N)=N2)C(C)(C)C1 AK158987 [0,1,0,1,0,0|2,0,0]=4 111 B15R2.7491 O=C1OC(C)(C)C2=CC=C(Br)C=C2N1 AK-37774 [0,1,0,1,0,0|2,0,0]=4 112 B15R3.656 O=C1N(C2CC2)C3=CC=CC=C3N1 AK-88534 [0,0,0,2,0,0|2,0,0]=4 113 B11R1.16 C1=C(C(OCC)=O)N=CC=C1 AK-48935 [1,0,0,0,1,0|2,0,0]=4 114 B11R1.16 CCCC(C1=CC=CC=C1)=O AK164430 [1,0,0,0,1,0|0,0,0]=2 115 B11R1.16 CCCC(C1=CC=CN=C1)=O AK123326 [1,0,0,0,1,0|1,0,0]=3 116 B11R1.16 N#CCC(C1=CC=CC=C1)=O AK-43072 [1,0,0,0,1,0|1,0,1]=4 117 B11R1.16 O=C(OCC)C1=CC=NC=C1 AK-50699 [1,0,0,0,1,0|2,0,0]=4 118 B11R1.16 O=C(OCC)C1=CN=CC=C1 AK-88428 [1,0,0,0,1,0|2,0,0]=4 119 B11R1.16 O=C(OCCl)C1=CC=CC=C1 AK-86220 [1,0,0,0,1,0|2,0,0]=4 120 B11R1.36 CC(C(C1=CC=CC=C1)=O)=O AK116651 [0,0,0,0,2,0|1,0,1]=4 121 B11R1.36 CC(C)[C@@H](C1=CC=CC=C1)N AK-42222 [0,0,0,0,2,0|1,0,1]=4 122 B11R1.36 CC(C)[C@H](C1=CC=CC=C1)N AK-41685 [0,0,0,0,2,0|1,0,1]=4 123 B13R1.42 C(C)OC(COC1=CC=CN=C1)=O AK-37073 [1,0,0,0,0,1|2,0,0]=4 124 B13R1.42 NCCC(OCC1=CC=CC=C1)=O AK-81294 [1,0,0,0,0,1|1,0,0]=3 125 B13R1.42 O=C(NCC1=CC=CC=C1)CC#N AK305341 [1,0,0,0,0,1|1,0,1]=4 126 B15R1.5919 CC(C)NCC(O)COC1=CC=CC=C1 AK103075 [0,0,0,0,0,2|0,0,2]=4