0 B12R1.21 C1=CC(=CC=C1CCC(=O)O)Cl 6857 [0,0,0,0,0,0|2,0,0]=2 1 B12R1.21 C1=CC(=CC=C1CCC(=O)O)N 6107 [0,0,0,0,0,0|2,0,0]=2 2 B12R1.21 C1=CC(=CC=C1CCC(=O)O)O 10629 [0,0,0,0,0,0|2,0,0]=2 3 B12R1.21 C1=CC(=CC=C1NCC(=O)O)O 5493 [0,0,0,0,0,0|3,0,0]=3 4 B12R1.21 C1=CC(=CC=C1OCC(=O)O)F 6309 [0,0,0,0,0,0|3,0,0]=3 5 B12R1.21 C1=CC(=CC=C1\C=C\C(=O)O)Br 9777 [0,0,0,0,0,0|2,0,2]=4 6 B12R1.21 C1=CC(=CC=C1\C=C\C(=O)O)F 5282 [0,0,0,0,0,0|2,0,2]=4 7 B12R1.21 C1=CC(=CC=C1\C=C\C(=O)O)O 10491 [0,0,0,0,0,0|2,0,2]=4 8 B12R1.21 CC1=CC=C(C=C1)CNC(=S)N 9990 [0,0,0,0,0,0|2,1,0]=3 9 B12R1.21 c1cc(ccc1CCC(=O)O)Br B1115 [0,0,0,0,0,0|2,0,0]=2 10 B11R1.1 CCCCC1=CC=C(C=C1)I 10271 [1,0,0,0,0,0|1,0,1]=3 11 B11R1.91 C1=CC=C(C=C1)OCC(=O)N 5996 [1,0,0,0,0,0|2,0,0]=3 12 B11R1.91 CC(=O)NCC1=CC=NC=C1 10075 [1,0,0,0,0,0|2,0,0]=3 13 B11R1.91 CC(C)NCC1=CC=CC=C1 8834 [1,0,0,0,0,0|2,0,1]=4 14 B11R1.91 c1ccnc(c1)CCC(=O)O P1251 [1,0,0,0,0,0|2,0,0]=3 15 B11R1.91 c1cnccc1CCC(=O)O P1258 [1,0,0,0,0,0|2,0,0]=3 16 B13R1.3 C1=CC(=CC=C1CCC(=O)O)C#N C1258 [0,1,0,0,0,0|1,0,1]=3 17 B13R1.3 COC1=CC=C(C=C1)CNC(=S)N 10580 [0,1,0,0,0,0|2,1,0]=4 18 B13R1.133 C1=CC(=CC=C1CC(C(=O)O)N)Cl 10017 [0,1,0,0,0,0|2,0,0]=3 19 B13R1.133 C1=CC(=CC=C1CC(C(=O)O)N)F 5324 [0,1,0,0,0,0|2,0,0]=3 20 B13R1.133 C1=CC(=CC=C1C[C@@H](C(=O)O)N)Br 10461 [0,1,0,0,0,0|2,0,0]=3 21 B13R1.164 C1=CC(=C(C=C1Cl)Cl)OCC(=O)O 9020 [0,1,0,0,0,0|3,0,0]=4 22 B13R1.511 C1=CC(=C(C=C1CCC(=O)O)Cl)Cl 9626 [0,1,0,0,0,0|2,0,0]=3 23 B11R1.20 C1=CC(=CC=C1CC(=O)O)Br 5312 [0,0,0,0,1,0|2,0,0]=3 24 B11R1.20 C1=CC(=CC=C1CC(=O)O)F 9282 [0,0,0,0,1,0|2,0,0]=3 25 B11R1.20 C1=CC(=CC=C1CC(=O)O)I 6666 [0,0,0,0,1,0|2,0,0]=3 26 B11R1.20 C1=CC(=CC=C1CC(=O)O)N 6676 [0,0,0,0,1,0|2,0,0]=3 27 B11R1.20 CC(=O)CC1=CC=C(C=C1)Cl 5593 [0,0,0,0,1,0|1,0,0]=2 28 B11R1.20 CC(=O)NC1=NC=C(C=C1)N 6514 [0,0,0,0,1,0|3,0,0]=4 29 B11R1.20 CC(=O)Nc1ccc(cc1)O A0029 [0,0,0,0,1,0|2,0,0]=3 30 B10R1.1 C1=CC(=CC=C1CCCl)F 6441 [2,0,0,0,0,0|2,0,0]=4 31 B10R1.1 C1=CC(=CC=C1CCN)Br 8160 [2,0,0,0,0,0|2,0,0]=4 32 B10R1.1 C1=CC(=CC=C1CCN)Cl 6418 [2,0,0,0,0,0|2,0,0]=4 33 B10R1.1 C1=CC(=CC=C1CCN)F 10276 [2,0,0,0,0,0|2,0,0]=4 34 B10R1.1 C1=CC(=CC=C1CCO)F 9475 [2,0,0,0,0,0|1,0,1]=4 35 B10R1.1 C1=CC(=CC=C1CCO)O 8495 [2,0,0,0,0,0|1,0,1]=4 36 B10R1.1 CC1=CC=C(C=C1)CCN 6556 [2,0,0,0,0,0|1,0,0]=3 37 B10R1.17 CNCCC1=CC=CC=N1 10522 [2,0,0,0,0,0|2,0,0]=4 38 B10R1.17 CNCCC1=CC=CC=N1 6724 [2,0,0,0,0,0|2,0,0]=4 39 B12R1.1 CCCCCC1=CC=C(C=C1)Br 10574 [1,1,0,0,0,0|1,0,1]=4 40 B12R1.1 CCCCCC1=CC=C(C=C1)Cl 6535 [1,1,0,0,0,0|1,0,1]=4 41 B12R1.71 CCCCC1=CC=C(C=C1)C#C 9823 [1,1,0,0,0,0|0,0,2]=4 42 B12R1.385 CCCCC1=CC(=C(C=C1)I)C 9757 [1,1,0,0,0,0|1,0,1]=4 43 B12R1.27 COC(=O)COC1=CC=CC=C1 5583 [1,1,0,0,0,0|1,0,0]=3 44 B12R1.27 COC(=O)\C=C\C1=CC=CC=C1 9784 [1,1,0,0,0,0|0,0,2]=4 45 B12R1.43 C1=CC=C(C=C1)CC(C(=O)O)N 5722 [1,1,0,0,0,0|1,0,0]=3 46 B12R1.43 C1=CC=C(C=C1)CC(C(=O)O)N 6844 [1,1,0,0,0,0|1,0,0]=3 47 B12R1.43 C1=CC=C(C=C1)CC(C(=O)O)N 9748 [1,1,0,0,0,0|1,0,0]=3 48 B12R1.43 C1=CC=C(C=C1)C[C@H](C(=O)O)O 10498 [1,1,0,0,0,0|1,0,0]=3 49 B12R1.107 C1=CC=C(C=C1)C(CC(=O)O)N 9362 [1,1,0,0,0,0|1,0,0]=3 50 B12R1.107 C1=CC=C(C=C1)C(CC(=O)[O-])[NH3+] 8928 [1,1,0,0,0,0|1,0,0]=3 51 B12R1.125 C1=CC=C(C(=C1)CCC(=O)O)Br 8755 [1,1,0,0,0,0|1,0,0]=3 52 B12R1.125 C1=CC=C(C(=C1)CCC(=O)O)Cl 5181 [1,1,0,0,0,0|1,0,0]=3 53 B12R1.125 C1=CC=C(C(=C1)CCC(=O)O)F 5182 [1,1,0,0,0,0|1,0,0]=3 54 B12R1.125 CC1=CC=CC=C1CCC(=O)O 8274 [1,1,0,0,0,0|1,0,0]=3 55 B12R1.226 C1=CC(=CC(=C1)Cl)CCC(=O)O 6537 [1,1,0,0,0,0|1,0,0]=3 56 B12R1.226 C1=CC(=CC(=C1)O)CCC(=O)O 10329 [1,1,0,0,0,0|1,0,0]=3 57 B12R1.4 CC(=O)NC1=CC=C(C=C1)CCl 8784 [0,1,0,0,1,0|1,0,0]=3 58 B12R1.4 CC(=O)NC1=CC=C(C=C1)CO 9568 [0,1,0,0,1,0|1,0,0]=3 59 B12R1.4 CC(=O)OC1=CC=C(C=C1)C=O 5133 [0,1,0,0,1,0|1,0,1]=4 60 B12R1.4 COC1=CC=C(C=C1)CC(=O)O 6794 [0,1,0,0,1,0|1,0,0]=3 61 B12R1.19 C1=CC(=C(C=C1CC(=O)O)Br)F 8137 [0,1,0,0,1,0|2,0,0]=4 62 B12R1.19 C1=CC(=C(C=C1CC(=O)O)Cl)Cl 6024 [0,1,0,0,1,0|2,0,0]=4 63 B12R1.19 C1=CC(=C(C=C1CC(=O)O)F)Br 10654 [0,1,0,0,1,0|2,0,0]=4 64 B12R1.19 C1=CC(=C(C=C1CC(=O)O)F)Cl 9590 [0,1,0,0,1,0|2,0,0]=4 65 B12R1.19 C1=CC(=C(C=C1CC(=O)O)F)F 5630 [0,1,0,0,1,0|2,0,0]=4 66 B12R1.19 CC1=C(C=C(C=C1)CC(=O)O)F 9243 [0,1,0,0,1,0|1,0,0]=3 67 B12R1.20 C1=CC(=CC=C1C(C(=O)O)N)Cl 10104 [0,1,0,0,1,0|2,0,0]=4 68 B12R1.20 C1=CC(=CC=C1C(C(=O)O)O)Br 5459 [0,1,0,0,1,0|2,0,0]=4 69 B12R1.20 C1=CC(=CC=C1C(C(=O)O)O)F 5356 [0,1,0,0,1,0|2,0,0]=4 70 B12R1.20 CC(C1=CC=C(C=C1)F)C(=O)[O-] 10098 [0,1,0,0,1,0|2,0,0]=4 71 B12R1.233 C1=CC(=C(C=C1Cl)F)CC(=O)O 10469 [0,1,0,0,1,0|2,0,0]=4 72 B12R1.233 C1=CC(=C(C=C1F)Cl)CC(=O)O 5453 [0,1,0,0,1,0|2,0,0]=4 73 B12R1.233 C1=CC(=C(C=C1F)F)CC(=O)O 6068 [0,1,0,0,1,0|2,0,0]=4 74 B12R2.24 C1CCC2=C(C1)C=CC(=C2)O 10174 [1,0,0,1,0,0|1,0,1]=4 75 B12R2.132 C1CC(=O)C2=C1C=CC(=C2)F 9344 [1,0,0,1,0,0|1,0,0]=3 76 B12R2.132 CC1=CC2=C(CCC2=O)C=C1 5495 [1,0,0,1,0,0|0,0,0]=2 77 B12R2.132 c1cc2c(cc1Br)C(=O)CC2 B1144 [1,0,0,1,0,0|1,0,0]=3 78 B12R2.606 C1C2=C(C=CC(=C2)Br)NC1=O 8539 [0,0,0,1,1,0|2,0,0]=4 79 B12R2.606 CC1=CC2=C(C=C1)NC(=C2)C 6591 [0,0,0,1,1,0|2,0,0]=4 80 B10R1.18 C1=CC(=CN=C1)CC(=O)O 9059 [1,0,0,0,1,0|2,0,0]=4 81 B10R1.18 C1=CC=C(C=C1)NC(=O)N 10186 [1,0,0,0,1,0|2,0,0]=4 82 B10R1.18 C1=CC=C(C=C1)NC(=O)N 6814 [1,0,0,0,1,0|2,0,0]=4 83 B10R1.13 C1=CC(=CC=C1C(=O)Cl)F 9898 [0,0,0,0,2,0|2,0,0]=4 84 B10R1.13 C1=CC(=CC=C1C(=O)O)Cl 6827 [0,0,0,0,2,0|2,0,0]=4 85 B10R1.13 C1=CC(=CC=C1C(=O)O)F 5362 [0,0,0,0,2,0|2,0,0]=4 86 B10R1.13 C1=CC(=CC=C1C(=O)O)F 8250 [0,0,0,0,2,0|2,0,0]=4 87 B10R1.13 CC(=O)C1=CC=C(C=C1)I 9277 [0,0,0,0,2,0|1,0,0]=3 88 B10R1.13 CC(=O)C1=CC=C(C=C1)O 8298 [0,0,0,0,2,0|1,0,0]=3 89 B10R1.13 CC(=O)C1=CN=C(C=C1)Cl 9976 [0,0,0,0,2,0|2,0,0]=4 90 B10R1.13 CC1=CC=C(C=C1)C(=O)O 9874 [0,0,0,0,2,0|1,0,0]=3 91 B10R1.13 Cc1ccc(cc1)[N+](=O)[O-] N0068 [0,0,0,0,2,0|2,0,0]=4 92 B10R1.13 Cc1ccc(cc1)[N+](=O)[O-] N0068 [0,0,0,0,2,0|2,0,0]=4 93 B12R1.252 C1=CC=C(C=C1)CNCC(=O)O 9395 [1,0,0,0,0,1|1,0,0]=3