0 B13R1.42 NCCC(OCC1=CC=CC=C1)=O AK-81294 [1,0,0,0,0,0|1,0,0]=2 1 B13R1.42 O=C(NCC1=CC=CC=C1)CC#N AK305341 [1,0,0,0,0,0|2,0,1]=4 2 B13R1.42 O=C(OCC1=CC=CC=C1)NC=C AK-86292 [1,0,0,0,0,0|1,0,2]=4 3 B15R1.741 C[C@H](NC(OCC1=CC=CC=C1)=O)CN AK-42239 [0,1,0,0,0,0|1,0,0]=2 4 B15R1.741 O=C(OC)CC(OCC1=CC=CC=C1)=O AK-43128 [0,1,0,0,0,0|1,0,1]=3 5 B15R1.741 O=C(OCC1=CC=CC=C1)N[C@@H](C)CO AK-81735 [0,1,0,0,0,0|1,0,0]=2 6 B15R1.3678 CC(C)[C@@H](N)C(OCC1=CC=CC=C1)=O AK-62685 [0,1,0,0,0,0|0,0,0]=1 7 B15R1.3678 C[C@@H](O)[C@H](N)C(OCC1=CC=CC=C1)=O AK119675 [0,1,0,0,0,0|1,0,0]=2 8 B15R1.3678 C[C@@H](O)[C@H](N)C(OCC1=CC=CC=C1)=O AK161886 [0,1,0,0,0,0|1,0,0]=2 9 B15R1.3678 C[C@H](O)[C@@H](N)C(OCC1=CC=CC=C1)=O AK170255 [0,1,0,0,0,0|1,0,0]=2 10 B15R1.3678 [C@H](N)(C(C)C)C(=O)OCC1=CC=CC=C1 AK-41455 [0,1,0,0,0,0|0,0,0]=1 11 B15R1.3678 [C@H](N)(C(C)C)C(=O)OCC1=CC=CC=C1 AK-49601 [0,1,0,0,0,0|0,0,0]=1 12 B15R2.27 O=C1CC(CC(C2=CC=CC=C2)C1)=O AK113533 [0,0,0,1,0,0|2,0,1]=4 13 B15R2.325 NC1CN(CC2=CC=CC=C2)C(=O)C1 AK102937 [0,0,0,1,0,0|2,0,0]=3 14 B15R2.325 O=C1N(CC2=CC=CC=C2)CC(N)C1 AK554482 [0,0,0,1,0,0|2,0,0]=3 15 B13R1.348 CC(=O)CC(=O)NC1=CC=CC=C1 AK104968 [0,0,0,0,1,0|2,0,1]=4 16 B13R1.348 CC(C)CC(CC1=CC=CC=C1)=O AK115092 [0,0,0,0,1,0|0,0,0]=1 17 B13R1.351 C1=CC=CC=C1COC(C(C)N)=O AK-41707 [0,0,0,0,1,0|1,0,0]=2 18 B13R1.351 C[C@@H](N)C(OCC1=CC=CC=C1)=O AK-49776 [0,0,0,0,1,0|1,0,0]=2 19 B13R1.351 C[C@H](N)C(OCC1=CC=CC=C1)=O AK-49907 [0,0,0,0,1,0|1,0,0]=2 20 B13R1.351 NN(C(OCC1=CC=CC=C1)=O)C AK-68379 [0,0,0,0,1,0|2,0,0]=3 21 B15R1.5919 NC(=O)CNC(=O)OCC1=CC=CC=C1 AK-44796 [0,0,0,0,0,1|2,0,1]=4 22 B15R1.5919 O=C(O)CCC(OCC1=CC=CC=C1)=O AK139269 [0,0,0,0,0,1|2,0,1]=4 23 B15R1.5919 O=C(O)CNC(OCC1=CC=CC=C1)=O AK-44470 [0,0,0,0,0,1|2,0,1]=4 24 B12R1.8 BrCCCOCC1=CC=CC=C1 AK-47534 [2,0,0,0,0,0|1,0,1]=4 25 B12R1.8 NCCCOCC1=CC=CC=C1 AK-33608 [2,0,0,0,0,0|1,0,1]=4 26 B12R1.8 OCCCOCC1=CC=CC=C1 AK-99881 [2,0,0,0,0,0|1,0,1]=4 27 B12R1.27 C1=C(CCC(OC)=O)C=CC=C1 AK-41212 [2,0,0,0,0,0|2,0,0]=4 28 B12R1.27 NNC(OCC1=CC=CC=C1)=O AK-77420 [2,0,0,0,0,0|2,0,0]=4 29 B12R1.27 O=C(CCC1=CC=CC=C1)CBr AK-40603 [2,0,0,0,0,0|2,0,0]=4 30 B12R1.27 O=C(OCC1=CC=CC=C1)CBr AK-77490 [2,0,0,0,0,0|1,0,0]=3 31 B12R1.27 O=C(OCC1=CC=CC=C1)CN AK-41495 [2,0,0,0,0,0|1,0,0]=3 32 B12R1.27 O=C(OCC1=CC=CC=C1)CN AK-45583 [2,0,0,0,0,0|1,0,0]=3 33 B12R1.27 O=C(OCC1=CC=CC=C1)CO AK117482 [2,0,0,0,0,0|1,0,0]=3 34 B12R1.27 ONC(=O)OCC1=CC=CC=C1 AK-25800 [2,0,0,0,0,0|2,0,0]=4 35 B14R1.29 CCOC(=O)CC(N)C1=CC=CC=C1 AK-43947 [1,1,0,0,0,0|2,0,0]=4 36 B14R1.29 O=C(OCC)CC(O)C1=CC=CC=C1 AK-82824 [1,1,0,0,0,0|2,0,0]=4 37 B14R1.29 O=C(OCC)C[C@H](N)C1=CC=CC=C1 AK-60005 [1,1,0,0,0,0|2,0,0]=4 38 B14R1.60 N[C@@H](CC1=CC=CC=C1)C(OCC)=O AK-46035 [1,1,0,0,0,0|2,0,0]=4 39 B14R1.60 O=C(OCC)C(N)CC1=CC=CC=C1 AK544810 [1,1,0,0,0,0|2,0,0]=4 40 B14R1.156 BrCCNC(=O)OCC1=CC=CC=C1 AK-41250 [1,1,0,0,0,0|1,0,0]=3 41 B14R1.156 O=C(OCC1=CC=CC=C1)CCCBr AK116323 [1,1,0,0,0,0|0,0,0]=2 42 B14R1.156 O=C(OCC1=CC=CC=C1)CCCN AK-87747 [1,1,0,0,0,0|0,0,0]=2 43 B14R1.156 O=C(OCC1=CC=CC=C1)NCCN AK-43139 [1,1,0,0,0,0|1,0,0]=3 44 B14R1.156 O=C(OCC1=CC=CC=C1)NCCO AK-90111 [1,1,0,0,0,0|1,0,0]=3 45 B14R1.502 BrC1=CC=C(C=C1)CCC(=O)OCC AK-35074 [1,1,0,0,0,0|2,0,0]=4 46 B14R1.502 CCOC(=O)CCC1=CC=C(F)C=C1 AK-72737 [1,1,0,0,0,0|2,0,0]=4 47 B14R1.598 CCOC(=O)CCC1=C(Br)C=CC=C1 AK-47819 [1,1,0,0,0,0|2,0,0]=4 48 B14R1.756 N[C@@H](CO)C(OCC1=CC=CC=C1)=O AK-41494 [1,1,0,0,0,0|1,0,0]=3 49 B14R1.756 N[C@H](CO)C(OCC1=CC=CC=C1)=O AK-49420 [1,1,0,0,0,0|1,0,0]=3 50 B14R1.423 O=C(OCC(C)C)CC1=CC=CC=C1 AK113962 [1,1,0,0,0,0|2,0,0]=4 51 B14R1.433 CC(C)(C)OC(=O)OC1=CC=CC=C1 AK111366 [0,1,0,0,1,0|1,0,0]=3 52 B14R1.743 COC(=O)CC(=O)CC1=CC=CC=C1 AK-78922 [0,1,0,0,1,0|1,0,1]=4 53 B14R1.5978 O=C(OC(C)C)NC1=CC=CC(Cl)=C1 AK343409 [0,1,0,0,1,0|2,0,0]=4 54 B14R1.3099 C1=CC=CC=C1CNC(C(C)(C)Br)=O AK-64924 [0,1,0,0,1,0|1,0,0]=3 55 B14R1.3099 CC(C)(O)C(OCC1=CC=CC=C1)=O AK-85827 [0,1,0,0,1,0|0,0,0]=2 56 B16R1.1343 COC(=O)CNC(=O)OCC1=CC=CC=C1 AK-49321 [0,1,0,0,0,1|1,0,1]=4 57 B16R1.6944 CC(C)C[C@@H](N)C(OCC1=CC=CC=C1)=O AK-63472 [0,1,0,0,0,1|0,0,0]=2 58 B16R1.6944 CC(C)C[C@H](N)C(OCC1=CC=CC=C1)=O AK115644 [0,1,0,0,0,1|0,0,0]=2 59 B16R1.12547 CC(C)(C)OC(=O)NOCC1=CC=CC=C1 AK-77196 [0,1,0,0,0,1|1,0,0]=3 60 B16R1.7422 O=C(OC(C)(C)C)NCC1=CC=CC=C1N AK-33548 [0,2,0,0,0,0|2,0,0]=4 61 B16R1.11405 CC(C)CC(OCC1=CC(C=CC1=O)=O)=O AK-88702 [0,2,0,0,0,0|0,0,0]=2 62 B16R1.1065 O=C(OC(C)C)[C@@H](N)CC1=CC=C(O)C=C1 AK431881 [0,2,0,0,0,0|2,0,0]=4 63 B16R1.12572 CC(C)(C)OC([C@@H](CC1=CC=CC=C1)N)=O AK-49100 [0,2,0,0,0,0|2,0,0]=4 64 B16R1.12572 N[C@@H](CC1=CC=CC=C1)C(OC(C)(C)C)=O AK-41433 [0,2,0,0,0,0|2,0,0]=4 65 B16R1.12572 O=C(OC(C)(C)C)C(N)CC1=CC=CC=C1 AK112027 [0,2,0,0,0,0|2,0,0]=4 66 B16R1.7289 CCC(NC(OCC1=CC=CC=C1)=O)CN AK-42121 [0,2,0,0,0,0|1,0,0]=3 67 B16R1.10317 CC(NC(OCC1=CC=CC=C1)=O)(C)CN AK-42238 [0,2,0,0,0,0|1,0,0]=3 68 B16R1.1040 NC1=CC=C(CNC(OC(C)(C)C)=O)C=C1 AK-43847 [0,2,0,0,0,0|2,0,0]=4 69 B16R1.1040 O=C(OC(C)(C)C)NCC1=CC=C(Br)C=C1 AK-90331 [0,2,0,0,0,0|2,0,0]=4 70 B16R1.1040 O=C(OC(C)(C)C)NCC1=CC=C(N)C=C1 AK138283 [0,2,0,0,0,0|2,0,0]=4 71 B16R1.11198 O=C(OC(C)(C)C)NCC1=CC=CC(Br)=C1 AK-63090 [0,2,0,0,0,0|2,0,0]=4 72 B14R2.21 C1(=CC=CC=C1)C2CC(CCO2)=O AK-33344 [1,0,0,1,0,0|2,0,0]=4 73 B14R2.21 O=C1COCC(N1)C2=CC=CC=C2 AK-84674 [1,0,0,1,0,0|2,0,0]=4 74 B14R2.21 O=C1NC(C2=CC=CC=C2)CCC1 AK-51101 [1,0,0,1,0,0|1,0,0]=3 75 B14R2.598 O=C1O[C@H](C2=CC=CC=C2)[C@H](C)N1 AK-60022 [1,0,0,1,0,0|1,0,0]=3 76 B16R2.3322 NC1CN(C(OCC2=CC=CC=C2)=O)C1 AK-38985 [0,0,0,1,0,1|1,0,0]=3 77 B16R2.3322 O=C(C1CC(N1)=O)OCC2=CC=CC=C2 AK117084 [0,0,0,1,0,1|1,0,1]=4 78 B16R2.3322 O=C(N1CC(C1)=O)OCC2=CC=CC=C2 AK-59467 [0,0,0,1,0,1|1,0,1]=4 79 B16R2.3322 OC1CN(C(OCC2=CC=CC=C2)=O)C1 AK-44258 [0,0,0,1,0,1|1,0,0]=3 80 B16R2.44148 O=C(OCC1=CC=CC=C1)NC2CNC2 AK-59476 [0,1,0,1,0,0|1,0,0]=3 81 B12R1.32 CCCC(CC1=CC=CC=C1)=O AK113874 [1,0,0,0,1,0|0,0,0]=2 82 B12R1.32 O=C(OCC)CC1=CC=CC=C1 AK116248 [1,0,0,0,1,0|1,0,0]=3 83 B12R1.32 O=C(OCC)CC1=CC=CN=C1 AK-81622 [1,0,0,0,1,0|2,0,0]=4 84 B12R1.32 O=C(OCC)C[N+]1=CC=CC=C1 AK-60276 [1,0,0,0,1,0|2,0,0]=4 85 B12R1.252 CN(C)CCOC1=CC=CC=C1 AK-58292 [1,0,0,0,1,0|1,0,1]=4 86 B12R1.107 CC(CC(C1=CC=CC=C1)=O)=O AK161752 [0,0,0,0,2,0|1,0,1]=4 87 B14R1.520 O=C(OCC)CNCC1=CC=CC=C1 AK-26991 [1,0,0,0,0,1|2,0,0]=4 88 B14R1.520 O=C(OCC)NCCC1=CC=CC=C1 AK-47113 [1,0,0,0,0,1|2,0,0]=4