0 B16R2.12 NC(CC1=CNC2=C1C=CC=C2)C(O)=O AK-44869 [0,0,0,0,0,0|0,0,0]=0 1 B16R2.12 N[C@@H](CC1=CNC2=CC=CC=C12)C(O)=O AK-50074 [0,0,0,0,0,0|0,0,0]=0 2 B16R2.12 O=C(N)[C@@H](N)CC1=CNC2=C1C=CC=C2 AK117417 [0,0,0,0,0,0|1,0,0]=1 3 B16R2.12 O=C(O)C(N)CC1=CNC2=NC=CC=C21 AK-42074 [0,0,0,0,0,0|1,0,0]=1 4 B16R2.12 O=C(O)[C@@H](N)CC1=CSC2=CC=CC=C21 AK-90930 [0,0,0,0,0,0|1,0,0]=1 5 B16R2.12 [C@@H](N)(CC1=C[NH]C2=CC=CC=C12)C(=O)O AK-47467 [0,0,0,0,0,0|0,0,0]=0 6 B15R2.6 C1=CC=CC2=C1C(=C[NH]2)CCC(O)=O AK-45554 [1,0,0,0,0,0|0,0,0]=1 7 B15R2.6 O=C(O)CCN1C=CC2=C1C=CC=C2 AK113505 [1,0,0,0,0,0|2,0,0]=3 8 B15R2.6 O=C(O)CCN1C=NC2=CC=CC=C12 AK-92494 [1,0,0,0,0,0|1,0,1]=3 9 B15R2.6 O=C(O)\C=C\C1=CNC2=C1C=CC=C2 AK-46641 [1,0,0,0,0,0|0,0,2]=3 10 B15R2.6 OC(=O)CCC1=CNC2=C1C=CC=N2 AK-30826 [1,0,0,0,0,0|1,0,0]=2 11 B17R2.7 N[C@@H](CC1=CNC2=CC=CC=C12)C(OC)=O AK-50092 [0,1,0,0,0,0|0,0,0]=1 12 B17R2.7 N[C@H](CC1=CNC2=CC=CC=C12)C(OC)=O AK-47253 [0,1,0,0,0,0|0,0,0]=1 13 B17R2.7 O=C(OC)C(N)CC1=CNC2=C1C=CC=C2 AK170117 [0,1,0,0,0,0|0,0,0]=1 14 B17R2.3450 O=C(O)[C@@H](N)CC1=CNC2=C1C=CC(Cl)=C2 AK135052 [0,1,0,0,0,0|0,0,0]=1 15 B17R2.3450 O=C(O)[C@@H](N)CC1=CNC2=C1C=CC(O)=C2 AK-95345 [0,1,0,0,0,0|0,0,0]=1 16 B17R2.25461 NC(C(O)=O)CC1=CNC2=CC=C(C=C12)O AK-51351 [0,1,0,0,0,0|0,0,0]=1 17 B17R2.25461 O=C(O)[C@@H](N)CC1=CNC2=C1C=C(Br)C=C2 AK-78426 [0,1,0,0,0,0|0,0,0]=1 18 B17R2.25461 O=C(O)[C@@H](N)CC1=CNC2=C1C=C(F)C=C2 AK-60150 [0,1,0,0,0,0|0,0,0]=1 19 B17R2.25461 [C@H](N)(CC1=CNC2=CC=C(O)C=C12)C(O)=O AK-40553 [0,1,0,0,0,0|0,0,0]=1 20 B17R2.37147 NC(CC1=CNC2=C(Br)C=CC=C12)C(O)=O AK396384 [0,1,0,0,0,0|0,0,0]=1 21 B17R2.37147 O=C(O)[C@@H](N)CC1=CNC2=C1C=CC=C2C AK477209 [0,1,0,0,0,0|0,0,0]=1 22 B17R2.37147 O=C(O)[C@@H](N)CC1=CNC2=C1C=CC=C2Cl AK167512 [0,1,0,0,0,0|0,0,0]=1 23 B17R2.37147 O=C(O)[C@H](N)CC1=CNC2=C1C=CC=C2Cl AK167514 [0,1,0,0,0,0|0,0,0]=1 24 B17R2.78536 O=C(O)[C@@H](N)CC1=CN(C)C2=C1C=CC=C2 AK-64428 [0,1,0,0,0,0|0,0,0]=1 25 B17R2.39 O=C(O)C[C@H](N)CC1=CNC2=C1C=CC=C2 AK105256 [0,0,0,0,0,1|0,0,0]=1 26 B17R2.9167 NC(CC1=CC2=C(C=CC=C2)C=C1)C(O)=O AK105925 [0,0,0,0,0,1|1,0,0]=2 27 B17R2.9167 N[C@H](CC1=CC=C2C=CC=CC2=C1)C(O)=O AK-50110 [0,0,0,0,0,1|1,0,0]=2 28 B17R2.9167 O=C(O)[C@@H](N)CC1=CC=C2C=CC=CC2=C1 AK109570 [0,0,0,0,0,1|1,0,0]=2 29 B17R2.9167 O=C(O)[C@H](N)CC1=CC=C2C=CC=CC2=C1 AK162612 [0,0,0,0,0,1|1,0,0]=2 30 B17R2.520754 NC(CC1=CC=CC2=CC=CC=C12)C(O)=O AK-89320 [0,0,0,0,0,1|1,0,0]=2 31 B17R2.520754 O=C(O)[C@@H](N)CC1=C2C=CC=CC2=CC=C1 AK-48335 [0,0,0,0,0,1|1,0,0]=2 32 B17R2.520754 O=C(O)[C@H](N)CC1=C2C=CC=CC2=CC=C1 AK162684 [0,0,0,0,0,1|1,0,0]=2 33 B14R2.2 C1=CC=CC2=C1C(=C[NH]2)CC(N)=O AK-43401 [2,0,0,0,0,0|0,0,1]=3 34 B14R2.3 C1=CC=CC2=C1C(=C[NH]2)CCCN AK-22164 [2,0,0,0,0,0|1,0,1]=4 35 B16R1.4122 N[C@@H](CC(OCC1=CC=CC=C1)=O)C(O)=O AK-46061 [0,1,1,0,0,0|2,0,0]=4 36 B16R1.4122 [C@@H](N)(CC(=O)OCC1=CC=CC=C1)C(O)=O AK-49351 [0,1,1,0,0,0|2,0,0]=4 37 B16R2.495 CC(C)(C(O)=O)C1=CNC2=C1C=CC=C2 AK-89052 [0,1,0,0,1,0|1,0,0]=3 38 B18R2.6164 NC(CC1=CC(=O)NC2=CC=CC=C12)C(O)=O AK-27030 [0,1,0,0,0,1|0,0,0]=2 39 B18R2.6164 O=C(O)C(N)CC1=CC(NC2=C1C=CC=C2)=O AK-26807 [0,1,0,0,0,1|0,0,0]=2 40 B18R2.12 N[C@@H](CC1=CNC2=CC=CC=C12)C(OCC)=O AK-49654 [0,2,0,0,0,0|0,0,0]=2 41 B18R2.12 O=C(OCC)[C@H](N)CC1=CNC2=C1C=CC=C2 AK-77455 [0,2,0,0,0,0|0,0,0]=2 42 B18R2.3108 COC1=CC2=C(C=C1)C(CC(N)C(O)=O)=CN2 AK-95357 [0,2,0,0,0,0|0,0,0]=2 43 B18R2.120970 COC1=CC2=C(NC=C2CC(N)C(O)=O)C=C1 AK-94878 [0,2,0,0,0,0|0,0,0]=2 44 B18R2.120970 O=C(O)[C@@H](N)CC1=CNC2=C1C=C(C#N)C=C2 AK-59028 [0,2,0,0,0,0|0,0,0]=2 45 B18R2.105502 O=C(O)[C@@H](N)CC1=CNC2=C1C(OC)=CC=C2 AK-95358 [0,2,0,0,0,0|0,0,0]=2 46 B16R2.6284 O=C(O)[C@H](N)C1=CC=C2C=CC=CC2=C1 AK608025 [0,0,1,1,0,0|1,0,1]=4 47 B16R2.244415 O=C(O)[C@H](N)C1=C2C=CC=CC2=CC=C1 AK687505 [0,0,1,1,0,0|1,0,1]=4 48 B16R3.2583 NC1CCC=2NC3=C(C=CC=C3)C2C1 AK164456 [1,0,0,1,0,0|1,0,1]=4 49 B16R3.2583 N[C@@H]1CCC=2NC3=C(C=CC=C3)C2C1 AK-50999 [1,0,0,1,0,0|1,0,1]=4 50 B16R3.2583 N[C@H]1CCC=2NC3=C(C=CC=C3)C2C1 AK-32930 [1,0,0,1,0,0|1,0,1]=4 51 B18R3.116932 O=C(C1CC=2NC3=C(C=CC=C3)C2CC1)O AK123127 [0,0,0,1,0,1|1,0,0]=3 52 B14R1.3135 O=C(O)C(N)CC1=CC=CC=C1OC AK-87840 [0,0,1,0,1,0|1,0,1]=4 53 B14R1.6449 NC(CCCC1=CC=CC=C1)C(O)=O AK-89432 [0,0,1,0,1,0|0,0,2]=4 54 B14R1.6449 O=C(O)C(N)COCC1=CC=CC=C1 AK-93999 [0,0,1,0,1,0|1,0,1]=4 55 B14R1.6449 O=C(O)[C@@H](N)CCCC1=CC=CC=C1 AK114991 [0,0,1,0,1,0|0,0,2]=4 56 B14R1.6449 O=C(O)[C@@H](N)COCC1=CC=CC=C1 AK-77303 [0,0,1,0,1,0|1,0,1]=4 57 B14R1.6449 O=C(O)[C@@H](N)COCC1=CC=CC=C1 AK544805 [0,0,1,0,1,0|1,0,1]=4 58 B14R1.6449 O=C(O)[C@H](N)CSCC1=CC=CC=C1 AK-81245 [0,0,1,0,1,0|1,0,1]=4 59 B16R2.36 C1=CC=CC2=C1C(=C[NH]2)CCCC(=O)O AK-47124 [1,0,0,0,0,1|0,0,0]=2 60 B16R2.36 O=C([O-])CCCC1=CNC2=C1C=CC=C2 AK114638 [1,0,0,0,0,1|0,0,1]=3 61 B18R2.2880857 O=C(O)C[C@@H](N)CC1=C2C=CC=CC2=CC=C1 AK114852 [0,0,0,0,0,2|1,0,0]=3