0 B10R1.66 CC(=O)OCC1=CC=CO1 AK-96694 [0,0,0,0,0,0|0,1,0]=1 1 B10R1.66 O=C(O)CCC1=CC=CN1 AK-35080 [0,0,0,0,0,0|3,0,0]=3 2 B10R1.66 O=C(O)CCC1=NC=CN1 AK-33774 [0,0,0,0,0,0|4,0,0]=4 3 B9R1.12 CCCCC1=CC=CS1 AK142166 [1,0,0,0,0,0|1,1,1]=4 4 B9R1.12 CCOCC1=CC=CO1 AK119688 [1,0,0,0,0,0|0,1,1]=3 5 B9R1.12 O=C\C=C\C1=CC=CO1 AK-88542 [1,0,0,0,0,0|1,0,1]=3 6 B11R1.25 O=C(OC)CCC1=CC=CN1 AK-86682 [0,1,0,0,0,0|2,0,0]=3 7 B11R1.35 O=C(O)[C@@H](N)CC1=CC=CS1 AK-91723 [0,1,0,0,0,0|2,1,0]=4 8 B11R1.35 O=C(O)[C@H](N)CC1=CC=CO1 AK112811 [0,1,0,0,0,0|2,0,0]=3 9 B11R1.77 O=C(O)C[C@@H](N)C1=CC=CS1 AK115437 [0,1,0,0,0,0|2,1,0]=4 10 B9R1.13 CC(NC1=CSC=C1)=O AK-78788 [0,0,0,0,1,0|3,0,0]=4 11 B9R1.13 O=C(Cl)CC1=CC=CS1 AK-76957 [0,0,0,0,1,0|1,1,0]=3 12 B9R1.13 O=C(O)CC1=CC=CO1 AK126664 [0,0,0,0,1,0|1,0,0]=2 13 B9R1.13 O=C(O)CC1=CN=CN1 AK-35977 [0,0,0,0,1,0|3,0,0]=4 14 B9R1.13 O=C(O)CC1=NNC=C1 AK153425 [0,0,0,0,1,0|3,0,0]=4 15 B11R1.91 CC(NCC1=CN=CN=C1)=O AK147247 [0,0,0,0,0,1|3,0,0]=4 16 B11R1.91 CC(\C=C\C1=CC=CC=C1)=O AK107621 [0,0,0,0,0,1|2,0,1]=4 17 B11R1.91 N=C(N)SCC1=CC=CC=C1 AK307386 [0,0,0,0,0,1|3,0,0]=4 18 B11R1.91 NC(OCC1=CC=CC=C1)=O AK-77001 [0,0,0,0,0,1|2,1,0]=4 19 B11R1.91 O=C(Cl)CCC1=CC=CC=C1 AK109324 [0,0,0,0,0,1|3,0,0]=4 20 B11R1.91 O=C(N)CCC1=CC=CC=C1 AK392491 [0,0,0,0,0,1|3,0,0]=4 21 B11R1.91 O=C(O)CCC1=CC=CC=C1 AK-94756 [0,0,0,0,0,1|3,0,0]=4 22 B11R1.172 OC(=O)CCCC1=CC=CS1 AK-84520 [0,0,0,0,0,1|2,1,0]=4 23 B8R1.8 CNCC1=CC=CS1 AK-16718 [2,0,0,0,0,0|1,1,0]=4 24 B10R1.23 O=C(O)[C@H](N)C1=CC=CS1 AK162653 [0,1,0,0,1,0|1,1,0]=4 25 B10R1.54 CC(=O)NC1=CC=C(Br)S1 AK-86925 [0,1,0,0,1,0|1,1,0]=4 26 B12R1.21 CC(CCC1=CC=C(O)C=C1)=O AK114178 [0,1,0,0,0,1|2,0,0]=4 27 B12R1.27 C1=C(CCC(OC)=O)C=CC=C1 AK-41212 [0,1,0,0,0,1|2,0,0]=4 28 B12R1.27 O=C(CCC1=CC=CC=C1)CBr AK-40603 [0,1,0,0,0,1|2,0,0]=4 29 B12R1.27 O=C(OCC1=CC=CC=C1)CBr AK-77490 [0,1,0,0,0,1|1,1,0]=4 30 B12R1.27 O=C(OCC1=CC=CC=C1)CN AK-41495 [0,1,0,0,0,1|1,1,0]=4 31 B12R1.27 O=C(OCC1=CC=CC=C1)CN AK-45583 [0,1,0,0,0,1|1,1,0]=4 32 B12R1.27 O=C(OCC1=CC=CC=C1)CO AK117482 [0,1,0,0,0,1|1,1,0]=4 33 B12R1.43 CC(CC1=CC=CC=C1)C(C)=O AK-89817 [0,1,0,0,0,1|2,0,0]=4 34 B12R1.107 CC(OC(C1=CC=CC=C1)C)=O AK122381 [0,1,0,0,0,1|1,1,0]=4 35 B12R1.125 CC(NCC1=CC=CC=C1O)=O AK596956 [0,1,0,0,0,1|2,0,0]=4 36 B12R1.870 CC(OCC1=C(Br)C(C)=NO1)=O AK343135 [0,2,0,0,0,0|1,1,0]=4 37 B10R1.61 C1=CC=CC(=C1O)C(=O)C AK-44482 [0,0,1,1,0,0|1,0,1]=4 38 B10R1.61 CC(C1=NC=CC=C1O)=O AK-57786 [0,0,1,1,0,0|2,0,0]=4 39 B10R1.113 C1=C(C(C)=O)C=C(C=C1)O AK-46681 [0,0,1,1,0,0|1,0,1]=4 40 B12R2.24 O=C1CC2=CC=CC=C2CO1 AK-35166 [0,0,0,1,0,1|1,1,0]=4 41 B8R1.7 C1=CSC(=N1)C(C)=O AK-46781 [0,0,0,0,2,0|1,1,0]=4 42 B8R1.7 CC(=O)C1=CC=CN1 AK-53458 [0,0,0,0,2,0|1,0,0]=3 43 B8R1.7 CC(=O)C1=CC=NO1 AK-68495 [0,0,0,0,2,0|1,0,0]=3 44 B8R1.7 CC(=O)C1=CSC=C1 AK-44537 [0,0,0,0,2,0|2,0,0]=4 45 B8R1.7 CC(C1=CC=CO1)C AK120816 [0,0,0,0,2,0|1,0,1]=4 46 B8R1.7 C[C@H](N)C1=CC=CO1 AK544263 [0,0,0,0,2,0|1,0,1]=4 47 B8R1.7 O=C(C1=CC=CN1)O AK-44225 [0,0,0,0,2,0|2,0,0]=4 48 B8R1.7 O=C(C1=CC=CO1)O AK-72863 [0,0,0,0,2,0|1,0,0]=3 49 B8R1.7 O=C(C1=CC=CS1)[O-] AK110095 [0,0,0,0,2,0|1,1,0]=4 50 B8R1.7 O=C(C1=CC=NO1)O AK-25596 [0,0,0,0,2,0|2,0,0]=4 51 B8R1.7 O=C(C1=CN=CO1)O AK-28732 [0,0,0,0,2,0|2,0,0]=4 52 B8R1.7 O=C(C1=CNC=C1)C AK-45953 [0,0,0,0,2,0|2,0,0]=4 53 B8R1.7 O=C(C1=CNC=N1)C AK-45163 [0,0,0,0,2,0|2,0,0]=4 54 B8R1.7 O=C(C1=NC=CO1)[O-] AK-93393 [0,0,0,0,2,0|2,0,0]=4 55 B8R1.7 S1C=C(N=C1)C(C)=O AK-39395 [0,0,0,0,2,0|2,0,0]=4 56 B8R1.7 [O-]C(=O)C1=CC=CS1 AK111442 [0,0,0,0,2,0|1,1,0]=4 57 B10R1.17 O=CCCC1=CC=CC=C1 AK-41238 [1,0,0,0,0,1|2,0,0]=4 58 B10R1.17 O=COCC1=CC=CC=C1 AK113965 [1,0,0,0,0,1|1,1,0]=4