0 B12R1.107 C1=CC=C(C=C1)C(CC(=O)O)N 9362 [0,0,0,0,0,0|3,0,0]=3 1 B12R1.107 C1=CC=C(C=C1)C(CC(=O)[O-])[NH3+] 8928 [0,0,0,0,0,0|3,0,0]=3 2 B11R1.91 C1=CC=C(C=C1)OCC(=O)N 5996 [1,0,0,0,0,0|3,0,0]=4 3 B11R1.91 CC(=O)NCC1=CC=NC=C1 10075 [1,0,0,0,0,0|2,0,0]=3 4 B11R1.91 CC(C)NCC1=CC=CC=C1 8834 [1,0,0,0,0,0|2,0,1]=4 5 B11R1.91 c1ccnc(c1)CCC(=O)O P1251 [1,0,0,0,0,0|3,0,0]=4 6 B11R1.91 c1cnccc1CCC(=O)O P1258 [1,0,0,0,0,0|3,0,0]=4 7 B13R2.10 C1[C@@H](NC(=O)O1)C2=CC=CC=C2 10101 [0,0,0,1,0,0|2,0,0]=3 8 B11R1.36 C1=CC=C(C=C1)C(C(=O)O)O 9216 [0,0,0,0,1,0|2,0,0]=3 9 B11R1.36 CC(C1=CC=CC=C1)C(=O)O 9014 [0,0,0,0,1,0|1,0,0]=2 10 B10R1.15 CC(C#N)C1=CC=CC=C1 5998 [2,0,0,0,0,0|1,0,1]=4 11 B10R1.15 CC(CN)C1=CC=CC=C1 9559 [2,0,0,0,0,0|1,0,1]=4 12 B12R1.21 C1=CC(=CC=C1CCC(=O)O)Cl 6857 [1,1,0,0,0,0|2,0,0]=4 13 B12R1.21 C1=CC(=CC=C1CCC(=O)O)N 6107 [1,1,0,0,0,0|2,0,0]=4 14 B12R1.21 C1=CC(=CC=C1CCC(=O)O)O 10629 [1,1,0,0,0,0|2,0,0]=4 15 B12R1.21 c1cc(ccc1CCC(=O)O)Br B1115 [1,1,0,0,0,0|2,0,0]=4 16 B12R1.27 COC(=O)COC1=CC=CC=C1 5583 [1,1,0,0,0,0|2,0,0]=4 17 B12R1.27 COC(=O)\C=C\C1=CC=CC=C1 9784 [1,1,0,0,0,0|1,0,1]=4 18 B12R1.43 C1=CC=C(C=C1)CC(C(=O)O)N 5722 [1,1,0,0,0,0|2,0,0]=4 19 B12R1.43 C1=CC=C(C=C1)CC(C(=O)O)N 6844 [1,1,0,0,0,0|2,0,0]=4 20 B12R1.43 C1=CC=C(C=C1)CC(C(=O)O)N 9748 [1,1,0,0,0,0|2,0,0]=4 21 B12R1.43 C1=CC=C(C=C1)C[C@H](C(=O)O)O 10498 [1,1,0,0,0,0|2,0,0]=4 22 B12R1.125 C1=CC=C(C(=C1)CCC(=O)O)Br 8755 [1,1,0,0,0,0|2,0,0]=4 23 B12R1.125 C1=CC=C(C(=C1)CCC(=O)O)Cl 5181 [1,1,0,0,0,0|2,0,0]=4 24 B12R1.125 C1=CC=C(C(=C1)CCC(=O)O)F 5182 [1,1,0,0,0,0|2,0,0]=4 25 B12R1.125 CC1=CC=CC=C1CCC(=O)O 8274 [1,1,0,0,0,0|2,0,0]=4 26 B12R1.226 C1=CC(=CC(=C1)Cl)CCC(=O)O 6537 [1,1,0,0,0,0|2,0,0]=4 27 B12R1.226 C1=CC(=CC(=C1)O)CCC(=O)O 10329 [1,1,0,0,0,0|2,0,0]=4 28 B12R1.20 C1=CC(=CC=C1C(C(=O)O)N)Cl 10104 [0,1,0,0,1,0|2,0,0]=4 29 B12R1.20 C1=CC(=CC=C1C(C(=O)O)O)Br 5459 [0,1,0,0,1,0|2,0,0]=4 30 B12R1.20 C1=CC(=CC=C1C(C(=O)O)O)F 5356 [0,1,0,0,1,0|2,0,0]=4 31 B12R1.20 CC(C1=CC=C(C=C1)F)C(=O)[O-] 10098 [0,1,0,0,1,0|1,0,0]=3 32 B12R1.124 C1=CC=C(C(=C1)C(C(=O)O)O)F 5666 [0,1,0,0,1,0|2,0,0]=4 33 B12R2.18 CC1=C(NC2=CC=CC=C12)C 8616 [0,0,0,1,1,0|1,0,1]=4 34 B12R2.18 Cc1c([nH]c2c1cccc2)C D0124 [0,0,0,1,1,0|1,0,1]=4 35 B14R2.19 C1[C@@H](NC(=O)O1)CC2=CC=CC=C2 9847 [0,0,0,1,0,1|2,0,0]=4 36 B10R1.18 C1=CC(=CN=C1)CC(=O)O 9059 [1,0,0,0,1,0|2,0,0]=4 37 B10R1.18 C1=CC=C(C=C1)NC(=O)N 10186 [1,0,0,0,1,0|2,0,0]=4 38 B10R1.18 C1=CC=C(C=C1)NC(=O)N 6814 [1,0,0,0,1,0|2,0,0]=4 39 B12R1.252 C1=CC=C(C=C1)CNCC(=O)O 9395 [1,0,0,0,0,1|2,0,0]=4