0 B4R0.1 C#CC(=O)O S6108 [1,0,0,0,0,0|0,0,2]=3 1 B4R0.1 C(=O)(N)NO S1896 [1,0,0,0,0,0|3,0,0]=4 2 B4R0.1 C(=O)(N)NO S1896 [1,0,0,0,0,0|3,0,0]=4 3 B4R0.1 C(=O)(N)NO S1896 [1,0,0,0,0,0|3,0,0]=4 4 B4R0.1 C(=O)(N)NO S1896 [1,0,0,0,0,0|3,0,0]=4 5 B4R0.1 C(C(=O)O)N S4821 [1,0,0,0,0,0|1,0,1]=3 6 B4R0.1 C(C(=O)O)O S1826 [1,0,0,0,0,0|1,0,1]=3 7 B4R0.1 C(C(=O)O)O S1826 [1,0,0,0,0,0|1,0,1]=3 8 B4R0.1 C(C(=O)O)O S1826 [1,0,0,0,0,0|1,0,1]=3 9 B4R0.1 C(C(=O)O)O S6272 [1,0,0,0,0,0|1,0,1]=3 10 B4R0.1 C(C(=O)O)[NH-] S7448 [1,0,0,0,0,0|1,0,1]=3 11 B4R0.1 C(C(=O)O)[NH-] S7448 [1,0,0,0,0,0|1,0,1]=3 12 B4R0.1 C(C(=O)[O-])N S6436 [1,0,0,0,0,0|1,0,2]=4 13 B4R0.1 C(C(=O)[O-])N S6449 [1,0,0,0,0,0|1,0,2]=4 14 B4R0.1 C=CC(=O)N S6227 [1,0,0,0,0,0|1,0,0]=2 15 B4R0.1 CC(=O)NO S4602 [1,0,0,0,0,0|2,0,0]=3 16 B4R0.1 CC(=O)NO S4602 [1,0,0,0,0,0|2,0,0]=3 17 B4R0.1 CN(C)C=O S6192 [1,0,0,0,0,0|3,0,0]=4 18 B4R0.1 CN=C(N)N S6309 [1,0,0,0,0,0|3,0,0]=4 19 B4R0.1 CSC(=N)N S3631 [1,0,0,0,0,0|2,1,0]=4 20 B4R0.2 CSCC=C S6204 [1,0,0,0,0,0|0,1,1]=3 21 B6R0.1 COC(=O)CCN S6219 [0,1,0,0,0,0|0,0,2]=3 22 B6R0.3 C(C(=O)C(=O)O)Br S5426 [0,1,0,0,0,0|3,0,0]=4 23 B6R0.3 CC=C(C)C(=O)O S3789 [0,1,0,0,0,0|3,0,0]=4 24 B6R0.3 CC=C(C)C(=O)O S3803 [0,1,0,0,0,0|3,0,0]=4 25 B6R0.3 CCC(=O)C(=O)O S6329 [0,1,0,0,0,0|2,0,0]=3 26 B6R1.2 CC1=CC=NN1 S5146 [0,0,0,1,0,0|3,0,0]=4 27 B3R0.2 C(=O)(N)N S3687 [2,0,0,0,0,0|2,0,0]=4 28 B3R0.2 C(=O)([O-])[O-] S4828 [2,0,0,0,0,0|1,0,1]=4 29 B3R0.2 C(=O)([O-])[O-] S4933 [2,0,0,0,0,0|1,0,1]=4 30 B3R0.2 C(=O)([O-])[O-] S4933 [2,0,0,0,0,0|1,0,1]=4 31 B3R0.2 CC(=O)N S6011 [2,0,0,0,0,0|1,0,0]=3 32 B3R0.2 CC(=O)[O-] S4843 [2,0,0,0,0,0|1,0,0]=3 33 B3R0.2 CC(=S)[O-] S6020 [2,0,0,0,0,0|1,0,1]=4 34 B5R0.1 C(C(=O)O)ON S4989 [1,1,0,0,0,0|1,0,1]=4 35 B5R0.1 C(CN)C(=O)O S5526 [1,1,0,0,0,0|0,0,2]=4 36 B5R0.1 CCCC(=O)[O-] S1999 [1,1,0,0,0,0|2,0,0]=4 37 B5R0.1 CCCC(=O)[O-] S1999 [1,1,0,0,0,0|2,0,0]=4 38 B5R0.1 CCOC(=O)N S4544 [1,1,0,0,0,0|1,0,0]=3 39 B5R0.1 CCOC(=O)N S4544 [1,1,0,0,0,0|1,0,0]=3 40 B5R0.1 CNCC(=O)O S4702 [1,1,0,0,0,0|0,0,2]=4 41 B5R0.1 CNCC(=O)O S4702 [1,1,0,0,0,0|0,0,2]=4 42 B5R0.5 C(=O)(C(=O)O)O S9354 [1,1,0,0,0,0|1,0,0]=3 43 B5R0.5 C(=O)(C(=O)[O-])N S6871 [1,1,0,0,0,0|1,0,1]=4 44 B5R0.5 C(=O)(C(=O)[O-])N S6871 [1,1,0,0,0,0|1,0,1]=4 45 B5R0.5 CC(C(=O)O)N S3203 [1,1,0,0,0,0|0,0,2]=4 46 B5R0.5 CC(C(=O)O)N S5631 [1,1,0,0,0,0|0,0,2]=4 47 B5R0.5 CC(C(=O)O)O S6250 [1,1,0,0,0,0|0,0,2]=4 48 B5R0.5 CC(C(=O)[O-])O S4829 [1,1,0,0,0,0|2,0,0]=4 49 B5R0.5 CC(C(=O)[O-])O S5625 [1,1,0,0,0,0|2,0,0]=4 50 B5R0.5 CC(C(=O)[O-])O S6010 [1,1,0,0,0,0|2,0,0]=4 51 B7R0.3 COC(=O)CCCN S6066 [0,2,0,0,0,0|0,0,2]=4 52 B7R0.5 CCOC(=O)C(=O)C S6243 [0,2,0,0,0,0|0,0,1]=3 53 B7R0.16 CC(C)C(=O)C(=O)O S6148 [0,2,0,0,0,0|2,0,0]=4 54 B7R1.2 C1CC(=O)OC1=O S0586 [0,1,0,1,0,0|2,0,0]=4 55 B7R1.3 C1=CC(=O)NC=C1 S6360 [0,1,0,1,0,0|1,0,1]=4 56 B7R1.4 C1C(C(=O)NO1)N S1998 [0,1,0,1,0,0|1,0,1]=4 57 B7R1.4 C1C(C(=O)NO1)N S3945 [0,1,0,1,0,0|1,0,1]=4 58 B7R1.4 C=C1CCOC1=O S5148 [0,1,0,1,0,0|0,0,0]=2 59 B7R1.4 CN1C=CNC1=S S1609 [0,1,0,1,0,0|1,1,0]=4 60 B7R1.4 CN1C=CNC1=S S1609 [0,1,0,1,0,0|1,1,0]=4