0 B13R1.348 CC(=O)CC(=O)NC1=CC=CC=C1 AK104968 [0,0,0,0,0,0|3,0,1]=4 1 B13R1.348 CC(C)CC(CC1=CC=CC=C1)=O AK115092 [0,0,0,0,0,0|1,0,0]=1 2 B12R1.32 C(C)OC(CC1=NC=CC=N1)=O AK-24266 [1,0,0,0,0,0|2,0,0]=3 3 B12R1.32 CCCC(CC1=CC=CC=C1)=O AK113874 [1,0,0,0,0,0|1,0,0]=2 4 B12R1.32 O=C(OCC)CC1=CC=CC=C1 AK116248 [1,0,0,0,0,0|0,0,0]=1 5 B12R1.32 O=C(OCC)CC1=CC=CN=C1 AK-81622 [1,0,0,0,0,0|1,0,0]=2 6 B12R1.32 O=C(OCC)C[N+]1=CC=CC=C1 AK-60276 [1,0,0,0,0,0|1,0,0]=2 7 B14R1.433 C(C)(C)(C)OC(=O)NC1=CC=NC=C1 AK-48633 [0,1,0,0,0,0|2,0,0]=3 8 B14R1.433 CC(C)(C)OC(=O)OC1=CC=CC=C1 AK111366 [0,1,0,0,0,0|1,0,0]=2 9 B14R1.433 O=C(OC(C)(C)C)NC1=CC=CN=C1 AK-80168 [0,1,0,0,0,0|2,0,0]=3 10 B14R1.433 O=C(OC(C)(C)C)NC1=NC=CC=C1 AK-44344 [0,1,0,0,0,0|2,0,0]=3 11 B14R1.743 COC(=O)CC(=O)CC1=CC=CC=C1 AK-78922 [0,1,0,0,0,0|2,0,1]=4 12 B14R1.5978 O=C(OC(C)C)NC1=CC=CC(Cl)=C1 AK343409 [0,1,0,0,0,0|1,0,0]=2 13 B14R2.642 CC(N1C2=CC=CC=C2N=C1N)C AK209842 [0,0,0,1,0,0|3,0,0]=4 14 B12R1.107 CC(CC(C1=CC=CC=C1)=O)=O AK161752 [0,0,0,0,1,0|2,0,1]=4 15 B14R1.423 O=C(OCC(C)C)CC1=CC=CC=C1 AK113962 [0,0,0,0,0,1|0,0,0]=1 16 B11R1.28 CCCNCC1=CC=CC=C1 AK-90312 [2,0,0,0,0,0|2,0,0]=4 17 B11R1.40 NNC(=O)CC1=CC=CC=C1 AK-77117 [2,0,0,0,0,0|2,0,0]=4 18 B11R1.40 O=C(NC)CC1=CC=CN=C1 AK175433 [2,0,0,0,0,0|2,0,0]=4 19 B11R1.40 O=C(NC1=CC=CC=C1)CCl AK-95957 [2,0,0,0,0,0|2,0,0]=4 20 B11R1.40 O=C(OC)CC1=CC=CC=C1 AK163377 [2,0,0,0,0,0|0,0,0]=2 21 B11R1.40 O=C(OC)CC1=NC=CN=C1 AK-45166 [2,0,0,0,0,0|2,0,0]=4 22 B11R1.40 O=C(OC)CC1=NC=NC=C1 AK-47129 [2,0,0,0,0,0|2,0,0]=4 23 B11R1.40 O=C(OC)OC1=CC=CC=C1 AK600729 [2,0,0,0,0,0|1,0,0]=3 24 B11R1.40 O=C(OC1=CC=CC=C1)CBr AK105971 [2,0,0,0,0,0|2,0,0]=4 25 B13R1.19 C(C)OC(CC1=NC=C(C=N1)Br)=O AK-24270 [1,1,0,0,0,0|2,0,0]=4 26 B13R1.19 C1=C(CC(OCC)=O)C=CC(=C1)O AK-62643 [1,1,0,0,0,0|0,0,0]=2 27 B13R1.19 C1=CC(=CC=C1CC(OCC)=O)Br AK-73014 [1,1,0,0,0,0|0,0,0]=2 28 B13R1.19 C1=CC(=CC=C1CC(OCC)=O)Cl AK-45269 [1,1,0,0,0,0|0,0,0]=2 29 B13R1.19 C1=CC(=CC=C1CC(OCC)=O)F AK-35766 [1,1,0,0,0,0|0,0,0]=2 30 B13R1.19 O=C(OCC)CC1=CC=C(N)C=C1 AK-77257 [1,1,0,0,0,0|0,0,0]=2 31 B13R1.19 O=C(OCC)CC1=CC=C(N)N=C1 AK165027 [1,1,0,0,0,0|1,0,0]=3 32 B13R1.20 BrC1=CC=CC(=C1)CC(=O)OCC AK-47271 [1,1,0,0,0,0|0,0,0]=2 33 B13R1.20 CCOC(=O)CC1=NC(Br)=CC=C1 AK110628 [1,1,0,0,0,0|1,0,0]=3 34 B13R1.20 CCOC(=O)CC1=NC(C)=CC=C1 AK-90308 [1,1,0,0,0,0|1,0,0]=3 35 B13R1.20 O=C(OCC)CC1=CC=CC(O)=C1 AK146400 [1,1,0,0,0,0|0,0,0]=2 36 B13R1.20 O=C(OCC)CC1=NC(Cl)=CC=C1 AK-74296 [1,1,0,0,0,0|1,0,0]=3 37 B13R1.20 O=C(OCC)CC1=NC(N)=CC=C1 AK-72798 [1,1,0,0,0,0|1,0,0]=3 38 B13R1.44 O=C(OCC=C)OC1=CC=CC=C1 AK656212 [1,1,0,0,0,0|1,0,1]=4 39 B13R1.47 O=C(OCC)C(C1=CC=CN=C1)=O AK-40228 [1,1,0,0,0,0|1,0,1]=4 40 B13R1.47 O=C(OCC)[C@H](N)C1=CC=CC=C1 AK-63329 [1,1,0,0,0,0|0,0,0]=2 41 B13R1.470 CCOC(=O)CC1=C(Br)C=NC=C1 AK-89593 [1,1,0,0,0,0|1,0,0]=3 42 B13R1.470 CCOC(=O)CC1=C(Cl)C=CC=C1 AK-40513 [1,1,0,0,0,0|0,0,0]=2 43 B13R1.470 CCOC(=O)CC1=C(O)N=CN=C1 AK111332 [1,1,0,0,0,0|2,0,0]=4 44 B13R1.470 CCOC(=O)CC1=NC=CC=C1Br AK-82088 [1,1,0,0,0,0|1,0,0]=3 45 B13R1.470 O=C(OCC)CC1=CC=CC=C1I AK146854 [1,1,0,0,0,0|0,0,0]=2 46 B13R1.470 O=C(OCC)CC1=CN=CN=C1Cl AK137920 [1,1,0,0,0,0|2,0,0]=4 47 B13R1.470 O=C(OCC)CC1=NC=NC=C1Br AK-39779 [1,1,0,0,0,0|2,0,0]=4 48 B13R1.718 CC(CBr)COCC1=CC=CC=C1 AK103236 [1,1,0,0,0,0|2,0,0]=4 49 B13R1.3523 CC(O)(C)CNCC1=CC=CC=C1 AK173248 [1,1,0,0,0,0|2,0,0]=4 50 B13R1.148 O=C(OC1=CC=CC(N)=C1)N(C)C AK-33963 [0,1,0,0,1,0|2,0,0]=4 51 B13R1.353 CC(C(=O)NC1=CC=CN=C1)(C)C AK-36158 [0,1,0,0,1,0|2,0,0]=4 52 B13R1.353 CC(C)(C)C(NC1=CC=NC=C1)=O AK-50056 [0,1,0,0,1,0|2,0,0]=4 53 B13R1.353 CC(C)(C)C(NC1=NC=CC=C1)=O AK-39178 [0,1,0,0,1,0|2,0,0]=4 54 B13R1.132 O=C(OC(C)C)C1=CC=C(O)C=C1 AK116636 [0,1,0,0,1,0|0,0,0]=2 55 B13R1.147 O=C(OC(C)C)C1=CC=CC(N)=C1 AK118416 [0,1,0,0,1,0|0,0,0]=2 56 B13R1.201 O=C(OC(C)C)C1=CC=CC=C1N AK-47959 [0,1,0,0,1,0|0,0,0]=2 57 B13R1.347 CC(C)NS(=O)(=O)C1=CC=CC=C1 AK102431 [0,1,0,0,1,0|2,0,0]=4 58 B13R1.347 O=S(C1=CC=CC=C1)(OC(C)C)=O AK167578 [0,1,0,0,1,0|1,0,0]=3 59 B13R1.1116 CC(C)(C)OC(=O)NC1=CSC=C1 AK-89537 [0,1,0,0,1,0|2,0,0]=4 60 B13R1.1116 O1C=CC(=C1)NC(OC(C)(C)C)=O AK-28272 [0,1,0,0,1,0|2,0,0]=4 61 B13R1.1116 O=C(OC(C)(C)C)NC1=CC=CS1 AK-40122 [0,1,0,0,1,0|2,0,0]=4 62 B15R1.3675 CC(C)C(=O)CC(=O)NC1=CC=CC=C1 AK-33034 [0,1,0,0,0,1|2,0,0]=4 63 B15R1.741 C[C@H](NC(OCC1=CC=CC=C1)=O)CN AK-42239 [0,1,0,0,0,1|1,0,0]=3 64 B15R1.741 O=C(OCC1=CC=CC=C1)N[C@@H](C)CO AK-81735 [0,1,0,0,0,1|1,0,0]=3 65 B15R1.3678 CC(C)[C@@H](N)C(OCC1=CC=CC=C1)=O AK-62685 [0,1,0,0,0,1|1,0,0]=3 66 B15R1.3678 C[C@@H](O)[C@H](N)C(OCC1=CC=CC=C1)=O AK119675 [0,1,0,0,0,1|2,0,0]=4 67 B15R1.3678 C[C@@H](O)[C@H](N)C(OCC1=CC=CC=C1)=O AK161886 [0,1,0,0,0,1|2,0,0]=4 68 B15R1.3678 C[C@H](O)[C@@H](N)C(OCC1=CC=CC=C1)=O AK170255 [0,1,0,0,0,1|2,0,0]=4 69 B15R1.3678 [C@H](N)(C(C)C)C(=O)OCC1=CC=CC=C1 AK-41455 [0,1,0,0,0,1|1,0,0]=3 70 B15R1.3678 [C@H](N)(C(C)C)C(=O)OCC1=CC=CC=C1 AK-49601 [0,1,0,0,0,1|1,0,0]=3 71 B15R1.5802 C(C)(C)(C)OC(NC1=C(C=NC=C1)Br)=O AK-21794 [0,2,0,0,0,0|2,0,0]=4 72 B15R1.5802 CC(C)(C)OC(=O)NC1=C(I)C=NC=C1 AK-18202 [0,2,0,0,0,0|2,0,0]=4 73 B15R1.5802 CC(C)(C)OC(=O)NC1=CC=CN=C1Br AK-44247 [0,2,0,0,0,0|2,0,0]=4 74 B15R1.5802 NC1=C(C=CC=C1)NC(OC(C)(C)C)=O AK-39300 [0,2,0,0,0,0|1,0,0]=3 75 B15R1.5802 O=C(OC(C)(C)C)NC1=C(Br)C=CN=C1 AK-30961 [0,2,0,0,0,0|2,0,0]=4 76 B15R1.5802 O=C(OC(C)(C)C)NC1=C(I)C=CN=C1 AK-33442 [0,2,0,0,0,0|2,0,0]=4 77 B15R1.5802 O=C(OC(C)(C)C)NC1=CC=CC=C1O AK150539 [0,2,0,0,0,0|1,0,0]=3 78 B15R1.5802 O=C(OC(C)(C)C)NC1=NC=CC=C1O AK474103 [0,2,0,0,0,0|2,0,0]=4 79 B15R1.3977 O=C(OC(C)(C)C)[C@@H](N)C1=CC=CC=C1 AK-60213 [0,2,0,0,0,0|0,0,0]=2 80 B15R1.3977 O=C(OC(C)(C)C)[C@@H](N)C1=CC=CC=C1 AK-90903 [0,2,0,0,0,0|0,0,0]=2 81 B15R1.3977 O=C(OC(C)(C)C)[C@H](N)C1=CC=CC=C1 AK-91506 [0,2,0,0,0,0|0,0,0]=2 82 B15R1.913 CC(C)(C)OC(=O)CC1=CC=C(N)C=C1 AK-62983 [0,2,0,0,0,0|0,0,0]=2 83 B15R1.913 CC(C)(C)OC(=O)NC1=CC=C(Cl)N=C1 AK-62645 [0,2,0,0,0,0|2,0,0]=4 84 B15R1.913 CC(C)(C)OC(=O)NC1=NC=C(N)C=C1 AK-77105 [0,2,0,0,0,0|2,0,0]=4 85 B15R1.913 O=C(OC(C)(C)C)CC1=NC=C(Br)C=N1 AK138395 [0,2,0,0,0,0|2,0,0]=4 86 B15R1.913 O=C(OC(C)(C)C)NC1=CC=C(C)N=C1 AK129697 [0,2,0,0,0,0|2,0,0]=4 87 B15R1.913 O=C(OC(C)(C)C)NC1=CC=C(N)C=C1 AK-57046 [0,2,0,0,0,0|1,0,0]=3 88 B15R1.913 O=C(OC(C)(C)C)NC1=CC=C(O)C=C1 AK-42642 [0,2,0,0,0,0|1,0,0]=3 89 B15R1.913 O=C(OC(C)(C)C)NC1=NC=C(O)C=C1 AK158313 [0,2,0,0,0,0|2,0,0]=4 90 B15R1.8303 BrC1=NC=CC(NC(OC(C)(C)C)=O)=C1 AK-28536 [0,2,0,0,0,0|2,0,0]=4 91 B15R1.8303 CC(C)(C)OC(=O)NC1=NC(Br)=CC=C1 AK-31906 [0,2,0,0,0,0|2,0,0]=4 92 B15R1.8303 CC(C)(C)OC(=O)NC1=NC(Cl)=CC=C1 AK-46827 [0,2,0,0,0,0|2,0,0]=4 93 B15R1.8303 NC1=CC=CC(=N1)NC(OC(C)(C)C)=O AK-34683 [0,2,0,0,0,0|2,0,0]=4 94 B15R1.8303 O=C(OC(C)(C)C)NC1=CC(Br)=CN=C1 AK-25067 [0,2,0,0,0,0|2,0,0]=4 95 B15R1.8303 O=C(OC(C)(C)C)NC1=CC(I)=CN=C1 AK-27700 [0,2,0,0,0,0|2,0,0]=4 96 B15R1.8303 O=C(OC(C)(C)C)NC1=CC=CC(N)=C1 AK-36108 [0,2,0,0,0,0|1,0,0]=3 97 B15R1.8303 O=C(OC(C)(C)C)NC1=NC=CC(Cl)=C1 AK-44265 [0,2,0,0,0,0|2,0,0]=4 98 B13R2.135 O=C1N(CC)C2=CC=CC=C2N1 AK-92954 [1,0,0,1,0,0|2,0,0]=4 99 B13R2.163 C1=CC=CC2=C1NC(=O)CCC2 AK-25978 [1,0,0,1,0,0|2,0,0]=4 100 B13R2.163 O=C1NCCC2=CC=CC=C2N1 AK551054 [1,0,0,1,0,0|2,0,0]=4 101 B13R2.3122 CC1(C)CNCC2=C1C=CC=C2 AK140770 [1,0,0,1,0,0|2,0,0]=4 102 B13R2.359 C1=CC=C2C(C(=NC2=C1)C)(C)C AK-47497 [0,0,0,1,1,0|2,0,0]=4 103 B13R2.359 C1=CC=CC2=C1C(C(=O)N2)(C)C AK-39322 [0,0,0,1,1,0|1,0,0]=3 104 B13R2.369 O=C1NC2=C(C=CC=C2)CC1N AK-27578 [0,0,0,1,1,0|2,0,0]=4 105 B13R2.12159 CC1(C)CC(=O)C2=CC=CC=C12 AK-90073 [0,0,0,1,1,0|1,0,0]=3 106 B15R2.325 NC1CN(CC2=CC=CC=C2)C(=O)C1 AK102937 [0,0,0,1,0,1|2,0,0]=4 107 B15R2.325 O=C1N(CC2=CC=CC=C2)CC(N)C1 AK554482 [0,0,0,1,0,1|2,0,0]=4 108 B15R2.13973 C1=CC(=CC2=C1NC(=O)OC2(C)C)Br AK-34095 [0,1,0,1,0,0|1,0,0]=3 109 B15R2.13973 O=C1NC2=C(C=C(Br)C=C2)C(C)(C)C1 AK-27467 [0,1,0,1,0,0|2,0,0]=4 110 B15R2.7491 O=C1OC(C)(C)C2=CC=C(Br)C=C2N1 AK-37774 [0,1,0,1,0,0|1,0,0]=3 111 B15R3.656 O=C1N(C2CC2)C3=CC=CC=C3N1 AK-88534 [0,0,0,2,0,0|2,0,0]=4 112 B11R1.16 C1=C(C(OCC)=O)N=CC=C1 AK-48935 [1,0,0,0,1,0|1,0,0]=3 113 B11R1.16 CCCC(C1=CC=CC=C1)=O AK164430 [1,0,0,0,1,0|1,0,0]=3 114 B11R1.16 CCCC(C1=CC=CN=C1)=O AK123326 [1,0,0,0,1,0|2,0,0]=4 115 B11R1.16 CCOC(=O)C1=NC=CC=N1 AK-85955 [1,0,0,0,1,0|2,0,0]=4 116 B11R1.16 O=C(C1=NC=CN=C1)OCC AK-40036 [1,0,0,0,1,0|2,0,0]=4 117 B11R1.16 O=C(OCC)C1=CC=NC=C1 AK-50699 [1,0,0,0,1,0|1,0,0]=3 118 B11R1.16 O=C(OCC)C1=CN=CC=C1 AK-88428 [1,0,0,0,1,0|1,0,0]=3 119 B11R1.16 O=C(OCCl)C1=CC=CC=C1 AK-86220 [1,0,0,0,1,0|1,0,0]=3 120 B11R1.30 O=C(OCC)CC1=NNC=C1 AK320228 [1,0,0,0,1,0|2,0,0]=4 121 B11R1.30 S1C=CN=C1CC(=O)OCC AK-31363 [1,0,0,0,1,0|2,0,0]=4 122 B11R1.36 CC(C(C1=CC=CC=C1)=O)=O AK116651 [0,0,0,0,2,0|1,0,1]=4 123 B11R1.36 CC(C)[C@@H](C1=CC=CC=C1)N AK-42222 [0,0,0,0,2,0|1,0,1]=4 124 B11R1.36 CC(C)[C@H](C1=CC=CC=C1)N AK-41685 [0,0,0,0,2,0|1,0,1]=4 125 B13R1.42 C(C)OC(COC1=CC=CN=C1)=O AK-37073 [1,0,0,0,0,1|1,0,0]=3 126 B13R1.42 CCOC(=O)C=CC1=CC=NC=C1 AK-49599 [1,0,0,0,0,1|1,0,1]=4 127 B13R1.42 NCCC(OCC1=CC=CC=C1)=O AK-81294 [1,0,0,0,0,1|2,0,0]=4