0 B10R1.66 CC(=O)OCC1=CC=CO1 AK-96694 [0,0,0,0,0,0|1,0,0]=1 1 B10R1.66 O=C(O)CCC1=CC=CN1 AK-35080 [0,0,0,0,0,0|2,0,0]=2 2 B10R1.66 O=C(O)CCC1=NC=CN1 AK-33774 [0,0,0,0,0,0|3,0,0]=3 3 B9R1.12 CCCCC1=CC=CS1 AK142166 [1,0,0,0,0,0|0,1,1]=3 4 B9R1.12 CCOCC1=CC=CO1 AK119688 [1,0,0,0,0,0|1,0,1]=3 5 B9R1.12 O=C\C=C\C1=CC=CO1 AK-88542 [1,0,0,0,0,0|0,0,2]=3 6 B11R1.25 O=C(OC)CCC1=CC=CN1 AK-86682 [0,1,0,0,0,0|1,0,0]=2 7 B11R1.35 N[C@@H](CC1=CNC=N1)C(O)=O AK-81267 [0,1,0,0,0,0|3,0,0]=4 8 B11R1.35 O=C(O)C(N)CC1=CN=CS1 AK683578 [0,1,0,0,0,0|2,1,0]=4 9 B11R1.35 O=C(O)[C@@H](N)CC1=CC=CS1 AK-91723 [0,1,0,0,0,0|1,1,0]=3 10 B11R1.35 O=C(O)[C@@H](N)CC1=CNC=N1 AK114060 [0,1,0,0,0,0|3,0,0]=4 11 B11R1.35 O=C(O)[C@@H](N)CC1=CNC=N1 AK544994 [0,1,0,0,0,0|3,0,0]=4 12 B11R1.35 O=C(O)[C@H](N)CC1=CC=CO1 AK112811 [0,1,0,0,0,0|1,0,0]=2 13 B11R1.35 O=C(O)[C@H](N)CC1=CNC=N1 AK-54076 [0,1,0,0,0,0|3,0,0]=4 14 B11R1.77 O=C(O)C[C@@H](N)C1=CC=CS1 AK115437 [0,1,0,0,0,0|1,1,0]=3 15 B9R0.48 CC(CCC(OCC)=O)=O AK109266 [0,0,1,0,0,0|1,0,2]=4 16 B9R1.13 CC(NC1=CSC=C1)=O AK-78788 [0,0,0,0,1,0|3,0,0]=4 17 B9R1.13 O=C(Cl)CC1=CC=CS1 AK-76957 [0,0,0,0,1,0|1,1,0]=3 18 B9R1.13 O=C(O)CC1=CC=CO1 AK126664 [0,0,0,0,1,0|1,0,0]=2 19 B9R1.13 O=C(O)CC1=CN=CN1 AK-35977 [0,0,0,0,1,0|3,0,0]=4 20 B9R1.13 O=C(O)CC1=NNC=C1 AK153425 [0,0,0,0,1,0|3,0,0]=4 21 B11R1.91 CC(NCC1=CN=CN=C1)=O AK147247 [0,0,0,0,0,1|3,0,0]=4 22 B11R1.91 CC(\C=C\C1=CC=CC=C1)=O AK107621 [0,0,0,0,0,1|1,0,2]=4 23 B11R1.91 NC(OCC1=CC=CC=C1)=O AK-77001 [0,0,0,0,0,1|3,0,0]=4 24 B11R1.91 O=C(Cl)CCC1=CC=CC=C1 AK109324 [0,0,0,0,0,1|2,0,0]=3 25 B11R1.91 O=C(N)CCC1=CC=CC=C1 AK392491 [0,0,0,0,0,1|2,0,0]=3 26 B11R1.91 O=C(O)CCC1=CC=CC=C1 AK-94756 [0,0,0,0,0,1|2,0,0]=3 27 B11R1.91 O=C(O)CNC1=CC=CN=C1 AK449228 [0,0,0,0,0,1|3,0,0]=4 28 B11R1.91 O=C(O)COC1=CC=NC=C1 AK312175 [0,0,0,0,0,1|3,0,0]=4 29 B11R1.91 O=C([O-])COC1=CC=CC=C1 AK-96067 [0,0,0,0,0,1|3,0,0]=4 30 B11R1.91 OC(=O)COC1=CC=CC=C1 AK-76874 [0,0,0,0,0,1|3,0,0]=4 31 B11R1.91 OC(=O)COC1=NC=CC=C1 AK-78666 [0,0,0,0,0,1|3,0,0]=4 32 B11R1.172 OC(=O)CCCC1=CC=CS1 AK-84520 [0,0,0,0,0,1|1,1,0]=3 33 B8R1.8 C1=CN=C(CCC)[NH]1 AK-49074 [2,0,0,0,0,0|2,0,0]=4 34 B8R1.8 CCCC1=NC=CS1 AK-60893 [2,0,0,0,0,0|1,1,0]=4 35 B8R1.8 CNCC1=CC=CS1 AK-16718 [2,0,0,0,0,0|1,1,0]=4 36 B8R1.8 NCCC1=CC=CS1 AK-44822 [2,0,0,0,0,0|1,1,0]=4 37 B8R1.8 OCCC1=CC=CS1 AK-43981 [2,0,0,0,0,0|0,1,1]=4 38 B10R1.21 CCCCCC1=CC=CS1 AK117060 [1,1,0,0,0,0|0,1,1]=4 39 B10R1.23 O=C(O)[C@H](N)C1=CC=CS1 AK162653 [0,1,0,0,1,0|1,1,0]=4 40 B10R1.54 CC(=O)NC1=CC=C(Br)S1 AK-86925 [0,1,0,0,1,0|1,1,0]=4 41 B12R1.21 C1=C(C=CC(=C1)O)CCC(O)=O AK-46638 [0,1,0,0,0,1|2,0,0]=4 42 B12R1.21 CC(CCC1=CC=C(O)C=C1)=O AK114178 [0,1,0,0,0,1|1,0,0]=3 43 B12R1.21 O=C(O)CCC1=CC=C(Br)C=C1 AK-24764 [0,1,0,0,0,1|2,0,0]=4 44 B12R1.21 O=C(O)CCC1=CC=C(Cl)C=C1 AK-25565 [0,1,0,0,0,1|2,0,0]=4 45 B12R1.21 O=C(O)CCC1=CC=C(I)C=C1 AK-33583 [0,1,0,0,0,1|2,0,0]=4 46 B12R1.21 O=C(O)CCC1=CC=C(N)N=C1 AK-80996 [0,1,0,0,0,1|2,0,0]=4 47 B12R1.27 C1=C(CCC(OC)=O)C=CC=C1 AK-41212 [0,1,0,0,0,1|1,0,0]=3 48 B12R1.27 O=C(CCC1=CC=CC=C1)CBr AK-40603 [0,1,0,0,0,1|1,0,0]=3 49 B12R1.27 O=C(OC)COC1=CC=CC=C1 AK139324 [0,1,0,0,0,1|2,0,0]=4 50 B12R1.27 O=C(OCC1=CC=CC=C1)CBr AK-77490 [0,1,0,0,0,1|2,0,0]=4 51 B12R1.27 O=C(OCC1=CC=CC=C1)CN AK-41495 [0,1,0,0,0,1|2,0,0]=4 52 B12R1.27 O=C(OCC1=CC=CC=C1)CN AK-45583 [0,1,0,0,0,1|2,0,0]=4 53 B12R1.27 O=C(OCC1=CC=CC=C1)CO AK117482 [0,1,0,0,0,1|2,0,0]=4 54 B12R1.43 C1=CC=CC=C1CC(C(O)=O)N AK-49411 [0,1,0,0,0,1|2,0,0]=4 55 B12R1.43 CC(CC1=CC=CC=C1)C(C)=O AK-89817 [0,1,0,0,0,1|1,0,0]=3 56 B12R1.43 NC(CC1=NC=CC=C1)C(O)=O AK-33695 [0,1,0,0,0,1|2,0,0]=4 57 B12R1.43 N[C@@H](CC1=CC=CC=C1)C(O)=O AK-46761 [0,1,0,0,0,1|2,0,0]=4 58 B12R1.43 N[C@@H](CC1=NC=CC=C1)C(O)=O AK-49740 [0,1,0,0,0,1|2,0,0]=4 59 B12R1.43 N[C@H](CC1=CC=CN=C1)C(O)=O AK-50057 [0,1,0,0,0,1|2,0,0]=4 60 B12R1.43 O=C(N)C(N)CC1=CC=CC=C1 AK-65798 [0,1,0,0,0,1|2,0,0]=4 61 B12R1.43 O=C(O)C(N)CC1=CC=CN=C1 AK-63469 [0,1,0,0,0,1|2,0,0]=4 62 B12R1.43 O=C(O)C(N)CC1=CC=NC=C1 AK159175 [0,1,0,0,0,1|2,0,0]=4 63 B12R1.43 O=C(O)[C@@H](N)CC1=CC=CN=C1 AK114411 [0,1,0,0,0,1|2,0,0]=4 64 B12R1.43 O=C(O)[C@@H](N)CC1=CC=NC=C1 AK-49504 [0,1,0,0,0,1|2,0,0]=4 65 B12R1.43 O=C(O)[C@@H](O)CC1=CC=CC=C1 AK-45543 [0,1,0,0,0,1|2,0,0]=4 66 B12R1.43 O=C(O)[C@H](N)CC1=CC=CC=C1 AK-36068 [0,1,0,0,0,1|2,0,0]=4 67 B12R1.43 O=C(O)[C@H](N)CC1=CC=NC=C1 AK170035 [0,1,0,0,0,1|2,0,0]=4 68 B12R1.43 [C@@H](O)(CC1=CC=CC=C1)C(=O)O AK-44083 [0,1,0,0,0,1|2,0,0]=4 69 B12R1.43 [C@H](N)(CC1=CC=CC=C1)C(N)=O AK-81283 [0,1,0,0,0,1|2,0,0]=4 70 B12R1.107 C1=C(C(CC(O)=O)O)C=CC=C1 AK-46121 [0,1,0,0,0,1|2,0,0]=4 71 B12R1.107 CC(CC(C1=CC=CC=C1)=O)=O AK161752 [0,1,0,0,0,1|1,0,1]=4 72 B12R1.107 CC(OC(C1=CC=CC=C1)C)=O AK122381 [0,1,0,0,0,1|2,0,0]=4 73 B12R1.107 O=C(O)CC(N)C1=CC=CC=C1 AK-35856 [0,1,0,0,0,1|2,0,0]=4 74 B12R1.107 O=C(O)CC(N)C1=CC=CN=C1 AK-40061 [0,1,0,0,0,1|2,0,0]=4 75 B12R1.107 O=C(O)C[C@@H](N)C1=CC=CC=C1 AK-45582 [0,1,0,0,0,1|2,0,0]=4 76 B12R1.107 O=C(O)C[C@@H](N)C1=CC=CC=C1 AK-76840 [0,1,0,0,0,1|2,0,0]=4 77 B12R1.107 O=C(O)C[C@H](N)C1=CC=CC=C1 AK-24698 [0,1,0,0,0,1|2,0,0]=4 78 B12R1.107 O=C(O)C[C@H](N)C1=CC=CC=C1 AK-24699 [0,1,0,0,0,1|2,0,0]=4 79 B12R1.107 O=C(O)C[C@H](N)C1=CC=CN=C1 AK115430 [0,1,0,0,0,1|2,0,0]=4 80 B12R1.125 C1=CC(=C(C=C1)Br)CCC(=O)O AK-32403 [0,1,0,0,0,1|2,0,0]=4 81 B12R1.125 CC(NCC1=CC=CC=C1O)=O AK596956 [0,1,0,0,0,1|2,0,0]=4 82 B12R1.125 O=C(O)CCC1=CC=CC=C1Cl AK-40026 [0,1,0,0,0,1|2,0,0]=4 83 B12R1.125 O=C(O)CCC1=CC=CC=C1F AK-43239 [0,1,0,0,0,1|2,0,0]=4 84 B12R1.226 C1=C(C=CC=C1CCC(O)=O)Cl AK-48858 [0,1,0,0,0,1|2,0,0]=4 85 B12R1.226 O=C(O)CCC1=CC=CC(Br)=C1 AK-35123 [0,1,0,0,0,1|2,0,0]=4 86 B12R1.226 O=C(O)CCC1=CC=CC(F)=C1 AK-43261 [0,1,0,0,0,1|2,0,0]=4 87 B12R1.226 O=C(O)CCC1=CC=CC(N)=C1 AK-33600 [0,1,0,0,0,1|2,0,0]=4 88 B12R1.226 O=C(O)CCC1=CC=CC(O)=C1 AK-86241 [0,1,0,0,0,1|2,0,0]=4 89 B12R1.130 CC(=O)OCCC1=C(C)N=CS1 AK-89663 [0,1,0,0,0,1|1,1,0]=4 90 B12R1.108 N[C@@H](CC1=CNC=N1)C(OC)=O AK-50080 [0,2,0,0,0,0|2,0,0]=4 91 B12R1.104 O=C(O)[C@@H](N)CC1=CC=C(Br)S1 AK114773 [0,2,0,0,0,0|1,1,0]=4 92 B12R1.104 O=C(O)[C@H](N)CC1=CC=C(Br)S1 AK114810 [0,2,0,0,0,0|1,1,0]=4 93 B12R1.870 CC(OCC1=C(Br)C(C)=NO1)=O AK343135 [0,2,0,0,0,0|2,0,0]=4 94 B10R1.18 CC(CC1=NC=CC=C1)=O AK-32596 [0,0,1,1,0,0|1,0,1]=4 95 B10R1.61 C1=CC=CC(=C1O)C(=O)C AK-44482 [0,0,1,1,0,0|0,0,2]=4 96 B10R1.61 CC(C1=NC=CC=C1O)=O AK-57786 [0,0,1,1,0,0|1,0,1]=4 97 B10R1.113 C1=C(C(C)=O)C=C(C=C1)O AK-46681 [0,0,1,1,0,0|0,0,2]=4 98 B10R2.7 S1C2=C(C=C1)CNCC2 AK-27079 [1,0,0,1,0,0|1,1,0]=4 99 B10R2.32 C1=CSC2=C1CCC2=O AK-38055 [1,0,0,1,0,0|2,0,0]=4 100 B12R2.24 C1=CC=CC2=C1NC(=O)CC2 AK-26121 [0,0,0,1,0,1|2,0,0]=4 101 B12R2.24 O=C1CC2=CC=CC=C2CO1 AK-35166 [0,0,0,1,0,1|2,0,0]=4 102 B12R2.24 O=C1COC2=CC=CC=C2C1 AK-96048 [0,0,0,1,0,1|2,0,0]=4 103 B12R2.114 O=C1CCCC2=C(C=CS2)N1 AK-72509 [0,0,0,1,0,1|1,1,0]=4 104 B8R1.7 C1=CSC(=N1)C(C)=O AK-46781 [0,0,0,0,2,0|1,1,0]=4 105 B8R1.7 CC(=O)C1=CC=CN1 AK-53458 [0,0,0,0,2,0|1,0,0]=3 106 B8R1.7 CC(=O)C1=CC=NO1 AK-68495 [0,0,0,0,2,0|1,0,0]=3 107 B8R1.7 CC(=O)C1=CSC=C1 AK-44537 [0,0,0,0,2,0|2,0,0]=4 108 B8R1.7 CC(C1=CC=CO1)C AK120816 [0,0,0,0,2,0|1,0,1]=4 109 B8R1.7 C[C@H](N)C1=CC=CO1 AK544263 [0,0,0,0,2,0|1,0,1]=4 110 B8R1.7 O=C(C1=CC=CN1)O AK-44225 [0,0,0,0,2,0|2,0,0]=4 111 B8R1.7 O=C(C1=CC=CO1)O AK-72863 [0,0,0,0,2,0|1,0,0]=3 112 B8R1.7 O=C(C1=CC=CS1)[O-] AK110095 [0,0,0,0,2,0|1,1,0]=4 113 B8R1.7 O=C(C1=CC=NO1)O AK-25596 [0,0,0,0,2,0|2,0,0]=4 114 B8R1.7 O=C(C1=CN=CO1)O AK-28732 [0,0,0,0,2,0|2,0,0]=4 115 B8R1.7 O=C(C1=CNC=C1)C AK-45953 [0,0,0,0,2,0|2,0,0]=4 116 B8R1.7 O=C(C1=CNC=N1)C AK-45163 [0,0,0,0,2,0|2,0,0]=4 117 B8R1.7 O=C(C1=NC=CO1)[O-] AK-93393 [0,0,0,0,2,0|2,0,0]=4 118 B8R1.7 S1C=C(N=C1)C(C)=O AK-39395 [0,0,0,0,2,0|2,0,0]=4 119 B8R1.7 [O-]C(=O)C1=CC=CS1 AK111442 [0,0,0,0,2,0|1,1,0]=4 120 B10R1.17 CNCCC1=CC=CN=C1 AK-33941 [1,0,0,0,0,1|2,0,0]=4 121 B10R1.17 CNCCC1=NC=CC=C1 AK163686 [1,0,0,0,0,1|2,0,0]=4 122 B10R1.17 O=CCCC1=CC=CC=C1 AK-41238 [1,0,0,0,0,1|1,0,0]=3 123 B10R1.17 O=CCOC1=CC=CC=C1 AK-92294 [1,0,0,0,0,1|2,0,0]=4 124 B10R1.17 O=COCC1=CC=CC=C1 AK113965 [1,0,0,0,0,1|2,0,0]=4 125 B12R1.252 O=C(Cl)COCC1=CC=CC=C1 AK-40357 [0,0,0,0,0,2|2,0,0]=4 126 B12R1.252 O=C(O)CCCC1=CC=CC=C1 AK-96640 [0,0,0,0,0,2|2,0,0]=4 127 B12R1.252 O=C(O)CCCC1=NC=CC=C1 AK-40572 [0,0,0,0,0,2|2,0,0]=4 128 B12R1.252 O=C(O)CNCC1=CC=CC=C1 AK-47022 [0,0,0,0,0,2|2,0,0]=4 129 B12R1.252 O=C(O)COCC1=CC=CC=C1 AK-41614 [0,0,0,0,0,2|2,0,0]=4 130 B12R1.252 O=C([O-])CCCC1=CC=CC=C1 AK-93011 [0,0,0,0,0,2|2,0,0]=4 131 B12R1.252 OC(=O)CCOC1=CC=CC=C1 AK-48464 [0,0,0,0,0,2|2,0,0]=4 132 B12R1.252 OC(=O)CNCC1=CC=CC=C1 AK-45584 [0,0,0,0,0,2|2,0,0]=4