0 B13R2.435 B(C1=CC2=CC=CC=C2S1)(O)O 10488 [0,0,0,0,0,0|2,0,1]=3 1 B13R2.435 C1=CC=C2C(=C1)C=C(N2)C(=O)O 6682 [0,0,0,0,0,0|0,0,0]=0 2 B13R2.435 C1=CC=C2C(=C1)C=C(N2)C(=O)O 8607 [0,0,0,0,0,0|0,0,0]=0 3 B13R2.435 C1=CC=C2C(=C1)NC(=N2)C(=O)O 8604 [0,0,0,0,0,0|1,0,0]=1 4 B13R2.435 c1ccc2c(c1)cc([nH]2)C(=O)N I2642 [0,0,0,0,0,0|1,0,0]=1 5 B12R2.32 C1=CC=C2C(=C1)C=C(N2)CO 8088 [1,0,0,0,0,0|0,0,1]=2 6 B12R2.32 c1ccc2c(c1)cc([nH]2)C#N C1259 [1,0,0,0,0,0|1,0,1]=3 7 B12R2.32 c1ccc2c(c1)cc([nH]2)C=O I2648 [1,0,0,0,0,0|0,0,0]=1 8 B12R2.32 c1ccc2c(c1)cc([nH]2)CN A0090 [1,0,0,0,0,0|1,0,1]=3 9 B12R2.32 c1ccc2c(c1)cc([nH]2)CO I2706 [1,0,0,0,0,0|0,0,1]=2 10 B14R2.450 CC1=C(OC2=CC=CC=C12)C(=O)O 8903 [0,1,0,0,0,0|1,0,0]=2 11 B14R2.4529 C1=CC2=C(C=C1Cl)N=C(N2)C(=O)O C6892 [0,1,0,0,0,0|1,0,0]=2 12 B14R2.4529 C1=CC2=C(C=C1F)C=C(N2)C(=O)O 5480 [0,1,0,0,0,0|0,0,0]=1 13 B12R1.43 C1=CC=C(C=C1)CC(C(=O)O)N 5722 [0,0,1,0,0,0|0,0,2]=3 14 B12R1.43 C1=CC=C(C=C1)CC(C(=O)O)N 6844 [0,0,1,0,0,0|0,0,2]=3 15 B12R1.43 C1=CC=C(C=C1)CC(C(=O)O)N 9748 [0,0,1,0,0,0|0,0,2]=3 16 B12R1.43 C1=CC=C(C=C1)C[C@H](C(=O)O)O 10498 [0,0,1,0,0,0|1,0,2]=4 17 B12R1.125 C1=CC=C(C(=C1)CCC(=O)O)Br 8755 [0,0,1,0,0,0|1,0,2]=4 18 B12R1.125 C1=CC=C(C(=C1)CCC(=O)O)Cl 5181 [0,0,1,0,0,0|1,0,2]=4 19 B12R1.125 C1=CC=C(C(=C1)CCC(=O)O)F 5182 [0,0,1,0,0,0|1,0,2]=4 20 B12R1.125 C1=CC=C(C(=C1)\C=C\C(=O)O)Br 5999 [0,0,1,0,0,0|1,0,0]=2 21 B12R1.125 CC1=CC=CC=C1CCC(=O)O 8274 [0,0,1,0,0,0|1,0,2]=4 22 B12R1.125 c1ccc(c(c1)\C=C\C(=O)O)F 5602 [0,0,1,0,0,0|1,0,0]=2 23 B12R2.252 c1csc2c1[nH]c(c2)C(=O)O T1464 [0,0,0,0,1,0|1,0,0]=2 24 B14R2.781 B(C1=CC2=CC=CC=C2C=C1)(O)O 5644 [0,0,0,0,0,1|2,0,1]=4 25 B14R2.781 B(C1=CC2=CC=CC=C2N=C1)(O)O 5186 [0,0,0,0,0,1|1,0,2]=4 26 B14R2.781 C1=CC=C2C(=C1)N=CC(=N2)C(=O)O 8667 [0,0,0,0,0,1|0,0,1]=2 27 B14R2.781 C1=CC=C2C=C(C=CC2=C1)C(=O)O 10245 [0,0,0,0,0,1|1,0,0]=2 28 B14R2.781 c1ccc2c(c1)CC(CO2)C(=O)O C1215 [0,0,0,0,0,1|1,0,2]=4 29 B11R2.10 C1=CC2=C(NC(=O)O2)N=C1 9603 [2,0,0,0,0,0|2,0,0]=4 30 B11R2.10 C1=CC=C2C(=C1)NC(=O)O2 9606 [2,0,0,0,0,0|1,0,0]=3 31 B11R2.10 C1=CC=C2C(=C1)NC(=O)S2 8011 [2,0,0,0,0,0|1,0,0]=3 32 B11R2.10 C1C(=O)CC2=CC=CC=C21 8484 [2,0,0,0,0,0|1,0,1]=4 33 B11R2.10 C1C2=CC=CC=C2NC1=O 8296 [2,0,0,0,0,0|0,0,1]=3 34 B11R2.10 C1C2=CC=CC=C2NC1=O 8629 [2,0,0,0,0,0|0,0,1]=3 35 B11R2.10 CC1=CC2=CC=CC=C2N1 6155 [2,0,0,0,0,0|0,0,1]=3 36 B13R1.133 C1=CC(=CC=C1CC(C(=O)O)N)Cl 10017 [0,1,1,0,0,0|0,0,2]=4 37 B13R1.133 C1=CC(=CC=C1CC(C(=O)O)N)F 5324 [0,1,1,0,0,0|0,0,2]=4 38 B13R1.133 C1=CC(=CC=C1C[C@@H](C(=O)O)N)Br 10461 [0,1,1,0,0,0|0,0,2]=4 39 B13R1.148 C1=CC(=CC(=C1)F)CC(C(=O)O)N 6411 [0,1,1,0,0,0|0,0,2]=4 40 B13R1.148 C1=CC(=CC(=C1)O)CC(C(=O)O)N 8675 [0,1,1,0,0,0|0,0,2]=4 41 B13R1.202 C1=CC=C(C(=C1)C[C@@H](C(=O)O)N)Br 8372 [0,1,1,0,0,0|0,0,2]=4 42 B13R1.164 C1=CC(=C(C=C1Br)F)C=CC(=O)[O-] 5336 [0,1,1,0,0,0|1,0,1]=4 43 B13R2.43 c1cc2c(cc1Cl)nc([nH]2)CO C6890 [1,1,0,0,0,0|1,0,1]=4 44 B13R2.45 CN1C2=CC=CC=C2N=C1C=O 8821 [1,1,0,0,0,0|1,0,0]=3 45 B13R2.45 Cc1c2ccccc2[nH]c1C=O M1592 [1,1,0,0,0,0|0,0,0]=2 46 B15R2.1601 C1=CC=C2C=C(C=CC2=C1)C(=O)NN 10067 [0,1,0,0,0,1|2,0,0]=4 47 B15R2.1356 CCOC(=O)C1=NC2=CC=CC=C2S1 8477 [0,2,0,0,0,0|1,0,1]=4 48 B15R2.1356 CCOC(=O)c1cc2ccccc2[nH]1 I1275 [0,2,0,0,0,0|0,0,0]=2 49 B15R2.1590 COC(=O)c1[nH]c2cc(ccc2n1)Cl C6894 [0,2,0,0,0,0|1,0,0]=3 50 B15R2.4834 COC1=CC2=C(C=C1)NC(=C2)C(=O)O 9738 [0,2,0,0,0,0|0,0,0]=2 51 B15R2.4834 COC1=CC2=C(C=C1)OC(=C2)C(=O)O 9288 [0,2,0,0,0,0|1,0,0]=3 52 B15R2.20824 CC(=O)C1=CC2=C(O1)C(=CC=C2)OC 6490 [0,2,0,0,0,0|2,0,0]=4 53 B13R2.5179 C1=CC2=C(C=CC(=C2)O)C(=C1)O 9616 [0,0,1,1,0,0|2,0,0]=4 54 B13R2.430 C1=CC(=CC2=C1C=CN2)C(=O)O 6588 [0,0,1,1,0,0|2,0,0]=4 55 B13R2.430 C1=CC2=C(C=CN2)C=C1C(=O)O 6703 [0,0,1,1,0,0|2,0,0]=4 56 B13R2.5569 c1cc2cc[nH]c2c(c1)C(=O)O I4211 [0,0,1,1,0,0|2,0,0]=4 57 B11R1.36 C1=CC=C(C=C1)C(C(=O)O)O 9216 [0,0,1,0,1,0|1,0,1]=4 58 B11R1.36 CC(C1=CC=CC=C1)C(=O)O 9014 [0,0,1,0,1,0|0,0,2]=4 59 B11R1.86 C1=CC=C(C(=C1)CC(=O)O)Br 5311 [0,0,1,0,1,0|1,0,1]=4 60 B11R1.86 C1=CC=C(C(=C1)CC(=O)O)I 8438 [0,0,1,0,1,0|1,0,1]=4 61 B11R1.86 CC1=CC=CC=C1CC(=O)O 6025 [0,0,1,0,1,0|0,0,2]=4