0 B11R1.29 CNCC[C@H](O)C1=CC=CS1 AK-46639 [0,0,0,0,0,0|1,1,2]=4 1 B11R1.29 O=C(C1=CC=CS1)CCNC AK123073 [0,0,0,0,0,0|1,1,0]=2 2 B10R1.11 C1=C(C(=O)OCC)SC=N1 AK-29162 [1,0,0,0,0,0|2,1,0]=4 3 B10R1.11 C1=C([NH]C=N1)C(OCC)=O AK-25642 [1,0,0,0,0,0|3,0,0]=4 4 B10R1.11 C1=C[NH]C(=N1)C(OCC)=O AK-39974 [1,0,0,0,0,0|3,0,0]=4 5 B10R1.11 CCOC(=O)C1=CC=CN1 AK-25609 [1,0,0,0,0,0|2,0,0]=3 6 B10R1.11 CCOC(=O)C1=CNC=C1 AK-41135 [1,0,0,0,0,0|3,0,0]=4 7 B10R1.11 O=C(C1=CC=NO1)OCC AK-68489 [1,0,0,0,0,0|2,0,0]=3 8 B10R1.11 O=C(C1=COC=N1)OCC AK-28248 [1,0,0,0,0,0|3,0,0]=4 9 B10R1.11 O=C(C1=NC=CO1)OCC AK-68691 [1,0,0,0,0,0|2,0,0]=3 10 B10R1.11 O=C(C1=NNC=C1)OCC AK-45333 [1,0,0,0,0,0|3,0,0]=4 11 B10R1.21 CCCCCC1=CC=CS1 AK117060 [1,0,0,0,0,0|0,1,1]=3 12 B12R1.54 O=C(C1=CC=CO1)\C=C\N(C)C AK685039 [0,1,0,0,0,0|1,0,2]=4 13 B12R1.54 O=C(C1=CC=CS1)CCN(C)C AK115467 [0,1,0,0,0,0|1,1,0]=3 14 B10R0.19 O=C(C(=O)OCC)CCCC AK-46512 [0,0,1,0,0,0|1,0,2]=4 15 B12R2.221 O=C1C2=CC=CN2C(C)CN1 AK-38830 [0,0,0,1,0,0|2,0,0]=3 16 B12R1.30 C1=CC=NC=C1C(NCCO)=O AK-39366 [0,0,0,0,0,1|3,0,0]=4 17 B12R1.30 CNCCC(C1=CC=CC=C1)=O AK400477 [0,0,0,0,0,1|2,0,0]=3 18 B12R1.30 O=C(OCCC)C1=CC=CC=C1 AK-93452 [0,0,0,0,0,1|2,0,0]=3 19 B9R1.11 BrCC(=O)C1=CC=CS1 AK-53454 [2,0,0,0,0,0|1,1,0]=4 20 B9R1.11 CCC(C1=NC=CS1)=O AK113134 [2,0,0,0,0,0|1,1,0]=4 21 B9R1.11 COC(=O)C1=NC=CO1 AK109950 [2,0,0,0,0,0|2,0,0]=4 22 B9R1.11 O=C(C1=CC=CN1)OC AK-27729 [2,0,0,0,0,0|2,0,0]=4 23 B9R1.11 O=C(C1=CC=CS1)OC AK-48323 [2,0,0,0,0,0|1,1,0]=4 24 B9R1.12 CCCCC1=CC=CS1 AK142166 [2,0,0,0,0,0|0,1,0]=3 25 B9R1.12 CCOCC1=CC=CO1 AK119688 [2,0,0,0,0,0|1,0,0]=3 26 B11R1.15 BrC1=NC=C(O1)C(=O)OCC AK-31146 [1,1,0,0,0,0|2,0,0]=4 27 B11R1.15 BrC1=NOC(=C1)C(=O)OCC AK-21782 [1,1,0,0,0,0|2,0,0]=4 28 B11R1.15 CCOC(=O)C1=CC(Br)=CS1 AK-80911 [1,1,0,0,0,0|1,1,0]=4 29 B11R1.15 CCOC(=O)C1=CC(Cl)=CS1 AK100368 [1,1,0,0,0,0|1,1,0]=4 30 B11R1.15 CCOC(=O)C1=CC(N)=CN1 AK-28276 [1,1,0,0,0,0|2,0,0]=4 31 B11R1.15 CCOC(=O)C1=CC=C(C)N1 AK-34707 [1,1,0,0,0,0|2,0,0]=4 32 B11R1.15 ClC1=CC=C(S1)C(=O)OCC AK-35710 [1,1,0,0,0,0|1,1,0]=4 33 B11R1.15 O=C(C1=CC(Br)=CN1)OCC AK-28330 [1,1,0,0,0,0|2,0,0]=4 34 B11R1.15 O=C(C1=CC(C)=NO1)OCC AK-76671 [1,1,0,0,0,0|2,0,0]=4 35 B11R1.15 O=C(C1=CC=C(Br)S1)OCC AK-35711 [1,1,0,0,0,0|1,1,0]=4 36 B11R1.15 O=C(C1=CN=C(Cl)O1)OCC AK-77693 [1,1,0,0,0,0|2,0,0]=4 37 B11R1.15 O=C(C1=CN=C(N)O1)OCC AK-45628 [1,1,0,0,0,0|2,0,0]=4 38 B11R1.199 CCOC(=O)C1=C(C)C=CN1 AK-37739 [1,1,0,0,0,0|2,0,0]=4 39 B11R1.199 CCOC(=O)C1=C(F)C=CN1 AK-72738 [1,1,0,0,0,0|2,0,0]=4 40 B11R1.199 CCOC(=O)C1=C(N)C=CN1 AK-24627 [1,1,0,0,0,0|2,0,0]=4 41 B11R1.199 O=C(C1=C(Br)N=CO1)OCC AK-49036 [1,1,0,0,0,0|2,0,0]=4 42 B11R1.199 O=C(C1=C(C)N=CO1)OCC AK-25571 [1,1,0,0,0,0|2,0,0]=4 43 B11R1.199 O=C(C1=C(N)C=CN1)OCC AK-24584 [1,1,0,0,0,0|2,0,0]=4 44 B11R1.4 CCCCCCC1=CC=CS1 AK-88752 [1,1,0,0,0,0|0,1,1]=4 45 B13R1.17 C1=C(C=CC(=C1)O)C(CCCC)=O AK-47484 [0,1,0,0,0,1|1,0,0]=3 46 B13R1.17 CCCCC(C1=CC=C(C)C=C1)=O AK-60992 [0,1,0,0,0,1|1,0,0]=3 47 B13R1.17 O=C(C1=CC=C(Br)C=C1)CCCCl AK112424 [0,1,0,0,0,1|2,0,0]=4 48 B13R1.17 O=C(C1=CC=C(F)C=C1)CCCCl AK106983 [0,1,0,0,0,1|2,0,0]=4 49 B13R1.17 O=C(C1=CC=C(O)C=C1)CCCCl AK114574 [0,1,0,0,0,1|2,0,0]=4 50 B13R1.17 O=C(OCCC)C1=CC=C(O)C=C1 AK106260 [0,1,0,0,0,1|2,0,0]=4 51 B13R1.17 [O-]C1=CC=C(C(OCCC)=O)C=C1 AK121813 [0,1,0,0,0,1|2,0,0]=4 52 B13R1.24 CCCCOC(=O)C1=CC=CN=C1 AK102497 [0,1,0,0,0,1|1,0,0]=3 53 B13R1.33 O=C(OCC)CC(C1=CC=CS1)=O AK-25395 [0,2,0,0,0,0|0,1,1]=4 54 B11R1.17 CCCOC1=C(O)C=CC=C1 AK111500 [0,0,1,1,0,0|2,0,0]=4 55 B11R2.106 C1(NCC[N]2C1=CC=C2)=O AK-31113 [1,0,0,1,0,0|2,0,0]=4 56 B11R2.106 O=C1C2=CC=NN2CCC1 AK137088 [1,0,0,1,0,0|2,0,0]=4 57 B11R2.106 O=C1CCCC2=C1C=CO2 AK-63547 [1,0,0,1,0,0|2,0,0]=4 58 B11R2.106 O=C1CCCC2=C1C=CS2 AK-46453 [1,0,0,1,0,0|2,0,0]=4 59 B11R2.106 O=C1CCCC2=C1SC=N2 AK-38685 [1,0,0,1,0,0|1,1,0]=4 60 B13R2.3 C1(C2=CC=CC=C2)=CCCCC1 AK339077 [0,0,0,1,0,1|2,0,0]=4 61 B13R2.371 O=C1CCC(C)C2=C1C=CC=C2 AK-80112 [0,0,0,1,0,1|1,0,0]=3 62 B13R2.371 O=C1CCC(O)C2=C1C=CC=C2 AK-40574 [0,0,0,1,0,1|2,0,0]=4 63 B13R2.5252 C1=C2C(=CC=C1)NCCCC2=O AK-29782 [0,0,0,1,0,1|2,0,0]=4 64 B13R2.5252 O=C1NCCCC2=CC=CC=C12 AK-36067 [0,0,0,1,0,1|2,0,0]=4