0 B11R1.91 C1=CC=C(C=C1)OCC(=O)N 5996 [0,0,0,0,0,0|2,0,0]=2 1 B11R1.91 CC(=O)NCC1=CC=NC=C1 10075 [0,0,0,0,0,0|3,0,0]=3 2 B11R1.91 CC(C)NCC1=CC=CC=C1 8834 [0,0,0,0,0,0|3,0,1]=4 3 B11R1.91 c1ccnc(c1)CCC(=O)O P1251 [0,0,0,0,0,0|1,0,0]=1 4 B11R1.91 c1cnccc1CCC(=O)O P1258 [0,0,0,0,0,0|1,0,0]=1 5 B10R1.17 C1=CC=C(C=C1)CN=C=S 6108 [1,0,0,0,0,0|1,1,1]=4 6 B10R1.17 CNCCC1=CC=CC=N1 10522 [1,0,0,0,0,0|3,0,0]=4 7 B10R1.17 CNCCC1=CC=CC=N1 6724 [1,0,0,0,0,0|3,0,0]=4 8 B12R1.21 C1=CC(=CC=C1CCC(=O)O)Cl 6857 [0,1,0,0,0,0|0,0,0]=1 9 B12R1.21 C1=CC(=CC=C1CCC(=O)O)N 6107 [0,1,0,0,0,0|0,0,0]=1 10 B12R1.21 C1=CC(=CC=C1CCC(=O)O)O 10629 [0,1,0,0,0,0|0,0,0]=1 11 B12R1.21 C1=CC(=CC=C1NCC(=O)O)O 5493 [0,1,0,0,0,0|1,0,0]=2 12 B12R1.21 C1=CC(=CC=C1OCC(=O)O)F 6309 [0,1,0,0,0,0|1,0,0]=2 13 B12R1.21 C1=CC(=CC=C1\C=C\C(=O)O)Br 9777 [0,1,0,0,0,0|0,0,2]=3 14 B12R1.21 C1=CC(=CC=C1\C=C\C(=O)O)F 5282 [0,1,0,0,0,0|0,0,2]=3 15 B12R1.21 C1=CC(=CC=C1\C=C\C(=O)O)O 10491 [0,1,0,0,0,0|0,0,2]=3 16 B12R1.21 CC1=CC=C(C=C1)CNC(=S)N 9990 [0,1,0,0,0,0|2,1,0]=4 17 B12R1.21 c1cc(ccc1CCC(=O)O)Br B1115 [0,1,0,0,0,0|0,0,0]=1 18 B12R1.27 COC(=O)C=Cc1ccccn1 P1249 [0,1,0,0,0,0|1,0,2]=4 19 B12R1.27 COC(=O)COC1=CC=CC=C1 5583 [0,1,0,0,0,0|1,0,0]=2 20 B12R1.27 COC(=O)\C=C\C1=CC=CC=C1 9784 [0,1,0,0,0,0|0,0,2]=3 21 B12R1.43 C1=CC=C(C=C1)CC(C(=O)O)N 5722 [0,1,0,0,0,0|0,0,0]=1 22 B12R1.43 C1=CC=C(C=C1)CC(C(=O)O)N 6844 [0,1,0,0,0,0|0,0,0]=1 23 B12R1.43 C1=CC=C(C=C1)CC(C(=O)O)N 9748 [0,1,0,0,0,0|0,0,0]=1 24 B12R1.43 C1=CC=C(C=C1)C[C@H](C(=O)O)O 10498 [0,1,0,0,0,0|0,0,0]=1 25 B12R1.107 C1=CC=C(C=C1)C(CC(=O)O)N 9362 [0,1,0,0,0,0|0,0,0]=1 26 B12R1.107 C1=CC=C(C=C1)C(CC(=O)[O-])[NH3+] 8928 [0,1,0,0,0,0|0,0,1]=2 27 B12R1.125 C1=CC=C(C(=C1)CCC(=O)O)Br 8755 [0,1,0,0,0,0|0,0,0]=1 28 B12R1.125 C1=CC=C(C(=C1)CCC(=O)O)Cl 5181 [0,1,0,0,0,0|0,0,0]=1 29 B12R1.125 C1=CC=C(C(=C1)CCC(=O)O)F 5182 [0,1,0,0,0,0|0,0,0]=1 30 B12R1.125 C1=CC=C(C(=C1)\C=C\C(=O)O)Br 5999 [0,1,0,0,0,0|0,0,2]=3 31 B12R1.125 CC1=CC=CC=C1CCC(=O)O 8274 [0,1,0,0,0,0|0,0,0]=1 32 B12R1.125 c1ccc(c(c1)\C=C\C(=O)O)F 5602 [0,1,0,0,0,0|0,0,2]=3 33 B12R1.226 C1=CC(=CC(=C1)Cl)CCC(=O)O 6537 [0,1,0,0,0,0|0,0,0]=1 34 B12R1.226 C1=CC(=CC(=C1)F)\C=C\C(=O)O 6032 [0,1,0,0,0,0|0,0,2]=3 35 B12R1.226 C1=CC(=CC(=C1)O)CCC(=O)O 10329 [0,1,0,0,0,0|0,0,0]=1 36 B12R2.24 C1=CC=C2C=C(C=CC2=C1)O 5805 [0,0,0,1,0,0|1,0,2]=4 37 B10R1.18 C1=CC(=CN=C1)CC(=O)O 9059 [0,0,0,0,1,0|1,0,0]=2 38 B10R1.18 C1=CC=C(C=C1)NC(=O)N 10186 [0,0,0,0,1,0|2,0,0]=3 39 B10R1.18 C1=CC=C(C=C1)NC(=O)N 6814 [0,0,0,0,1,0|2,0,0]=3 40 B12R1.252 C1=CC=C(C=C1)CNCC(=O)O 9395 [0,0,0,0,0,1|0,0,0]=1 41 B9R1.8 C1=CC=C(C=C1)CCBr 10001 [2,0,0,0,0,0|1,0,0]=3 42 B9R1.8 C1=CC=C(C=C1)CCBr 6001 [2,0,0,0,0,0|1,0,0]=3 43 B9R1.8 C1=CC=C(C=C1)CON 10183 [2,0,0,0,0,0|2,0,0]=4 44 B9R1.8 C1=CC=NC(=C1)CCN 5251 [2,0,0,0,0,0|2,0,0]=4 45 B9R1.8 C1=CC=NC(=C1)CCO 9142 [2,0,0,0,0,0|1,0,0]=3 46 B9R1.8 CCCC1=CC=NC=C1 8669 [2,0,0,0,0,0|1,0,1]=4 47 B9R1.8 c1cnccc1CCN A0195 [2,0,0,0,0,0|2,0,0]=4 48 B9R1.8 c1cnccc1CCN P0148 [2,0,0,0,0,0|2,0,0]=4 49 B11R1.1 CCCCC1=CC=C(C=C1)I 10271 [1,1,0,0,0,0|1,0,1]=4 50 B11R1.28 C1=CC=C(C=C1)CCN=C=O 10538 [1,1,0,0,0,0|0,0,1]=3 51 B11R1.28 C1=CC=C(C=C1)CNCCN 9598 [1,1,0,0,0,0|1,0,1]=4 52 B11R1.28 C1=CC=C(C=C1)OCCCBr 10158 [1,1,0,0,0,0|1,0,1]=4 53 B11R1.20 C1=CC(=CC=C1CC(=O)O)Br 5312 [0,1,0,0,1,0|0,0,0]=2 54 B11R1.20 C1=CC(=CC=C1CC(=O)O)F 9282 [0,1,0,0,1,0|0,0,0]=2 55 B11R1.20 C1=CC(=CC=C1CC(=O)O)I 6666 [0,1,0,0,1,0|0,0,0]=2 56 B11R1.20 C1=CC(=CC=C1CC(=O)O)N 6676 [0,1,0,0,1,0|0,0,0]=2 57 B11R1.20 CC(=O)CC1=CC=C(C=C1)Cl 5593 [0,1,0,0,1,0|1,0,0]=3 58 B11R1.20 CC(=O)Nc1ccc(cc1)O A0029 [0,1,0,0,1,0|2,0,0]=4 59 B11R1.36 C1=CC=C(C=C1)C(C(=O)O)O 9216 [0,1,0,0,1,0|0,0,0]=2 60 B11R1.36 CC(C1=CC=CC=C1)C(=O)O 9014 [0,1,0,0,1,0|0,0,0]=2 61 B11R1.86 C1=CC=C(C(=C1)CC(=O)O)Br 5311 [0,1,0,0,1,0|0,0,0]=2 62 B11R1.86 C1=CC=C(C(=C1)CC(=O)O)I 8438 [0,1,0,0,1,0|0,0,0]=2 63 B11R1.86 CC1=CC=CC=C1CC(=O)O 6025 [0,1,0,0,1,0|0,0,0]=2 64 B11R1.157 C1=CC(=CC(=C1)Br)CC(=O)O 6004 [0,1,0,0,1,0|0,0,0]=2 65 B11R1.157 C1=CC(=CC(=C1)Cl)CC(=O)O 10404 [0,1,0,0,1,0|0,0,0]=2 66 B11R1.157 C1=CC(=CC(=C1)F)CC(=O)[O-] 10031 [0,1,0,0,1,0|0,0,1]=3 67 B11R1.157 C1=CC(=CC(=C1)N)CC(=O)O 8680 [0,1,0,0,1,0|0,0,0]=2 68 B11R1.157 C1=CC(=CC(=C1)O)CC(=O)O 10176 [0,1,0,0,1,0|0,0,0]=2 69 B11R1.157 CC(=O)NC1=CC(=CC=C1)F 8345 [0,1,0,0,1,0|2,0,0]=4 70 B13R1.3 C1=CC(=CC=C1CCC(=O)O)C#N C1258 [0,2,0,0,0,0|0,0,0]=2 71 B13R1.133 C1=CC(=CC=C1CC(C(=O)O)N)Cl 10017 [0,2,0,0,0,0|0,0,0]=2 72 B13R1.133 C1=CC(=CC=C1CC(C(=O)O)N)F 5324 [0,2,0,0,0,0|0,0,0]=2 73 B13R1.133 C1=CC(=CC=C1C[C@@H](C(=O)O)N)Br 10461 [0,2,0,0,0,0|0,0,0]=2 74 B13R1.164 C1=CC(=C(C=C1Cl)Cl)OCC(=O)O 9020 [0,2,0,0,0,0|1,0,0]=3 75 B13R1.511 C1=CC(=C(C=C1CCC(=O)O)Cl)Cl 9626 [0,2,0,0,0,0|0,0,0]=2 76 B13R1.511 C1=CC(=C(C=C1\C=C\C(=O)O)Cl)F 6253 [0,2,0,0,0,0|0,0,2]=4 77 B13R1.511 C1=CC(=C(C=C1\C=C\C(=O)O)F)F 5539 [0,2,0,0,0,0|0,0,2]=4 78 B13R1.528 C1=CC=C(C(=C1)OCC(=NO)N)Cl 9371 [0,2,0,0,0,0|2,0,0]=4 79 B13R1.148 C1=CC(=CC(=C1)F)CC(C(=O)O)N 6411 [0,2,0,0,0,0|0,0,0]=2 80 B13R1.148 C1=CC(=CC(=C1)O)CC(C(=O)O)N 8675 [0,2,0,0,0,0|0,0,0]=2 81 B13R1.202 C1=CC=C(C(=C1)C[C@@H](C(=O)O)N)Br 8372 [0,2,0,0,0,0|0,0,0]=2 82 B13R1.3420 c1c(cc(cc1Br)Br)CCC(=O)O D1486 [0,2,0,0,0,0|0,0,0]=2 83 B13R1.3420 c1c(cc(cc1F)F)CCC(=O)O D1587 [0,2,0,0,0,0|0,0,0]=2 84 B11R2.20 C1CCC2=CC=CC=C2C1 5836 [1,0,0,1,0,0|1,0,1]=4 85 B11R2.20 C1CNCC2=CC=CC=C21 8407 [1,0,0,1,0,0|2,0,0]=4 86 B11R2.10 C1=CC2=C(NC(=O)O2)N=C1 9603 [0,0,0,1,1,0|2,0,0]=4 87 B11R2.10 C1=CC=C2C(=C1)NC(=O)O2 9606 [0,0,0,1,1,0|1,0,0]=3 88 B11R2.10 C1=CC=C2C(=C1)NC(=O)S2 8011 [0,0,0,1,1,0|1,1,0]=4 89 B11R2.10 C1C(=O)CC2=CC=CC=C21 8484 [0,0,0,1,1,0|1,0,0]=3 90 B11R2.10 C1C2=CC=CC=C2NC1=O 8296 [0,0,0,1,1,0|1,0,0]=3 91 B11R2.10 C1C2=CC=CC=C2NC1=O 8629 [0,0,0,1,1,0|1,0,0]=3 92 B13R2.10 C1[C@@H](NC(=O)O1)C2=CC=CC=C2 10101 [0,0,0,1,0,1|1,0,0]=3 93 B13R2.155 C1=CC(=CC2=C1C=CC(=O)O2)O 8638 [0,1,0,1,0,0|0,0,2]=4 94 B13R2.435 C1=CC=C2C(=C1)C=C(N2)C(=O)O 6682 [0,1,0,1,0,0|0,0,2]=4 95 B13R2.435 C1=CC=C2C(=C1)C=C(N2)C(=O)O 8607 [0,1,0,1,0,0|0,0,2]=4 96 B13R2.435 C1=CC=C2C(=C1)NC(=N2)C(=O)O 8604 [0,1,0,1,0,0|1,0,1]=4 97 B9R1.6 C1=CC=C(C=C1)C(=O)O 9205 [0,0,0,0,2,0|0,0,0]=2 98 B9R1.6 C1=CC=C(C=C1)C(=S)N 5715 [0,0,0,0,2,0|1,1,0]=4 99 B9R1.6 C1=CC=C(C=C1)P(=O)O 5787 [0,0,0,0,2,0|1,0,0]=3 100 B9R1.6 C1=CC=C(C=C1)S(=O)O 5284 [0,0,0,0,2,0|1,0,0]=3 101 B9R1.6 C1=CN=C(C=N1)C(=O)O 6728 [0,0,0,0,2,0|2,0,0]=4 102 B9R1.6 C1=CN=CN=C1C(=O)O 10206 [0,0,0,0,2,0|2,0,0]=4 103 B9R1.6 C1=CN=CN=C1C(=O)O 6729 [0,0,0,0,2,0|2,0,0]=4 104 B9R1.6 c1ccnc(c1)C(=O)O P2885 [0,0,0,0,2,0|1,0,0]=3 105 B9R1.6 c1cncnc1C(=O)O P8990 [0,0,0,0,2,0|2,0,0]=4 106 B9R1.13 C1=CN(C=N1)CC(=O)O 9954 [0,0,0,0,2,0|2,0,0]=4 107 B9R1.13 C1=CSC=C1CC(=O)O 6801 [0,0,0,0,2,0|1,0,0]=3