0 B6R1.2 CN1CCCC1 S6216 [0,0,0,0,0,0|3,0,0]=3 1 B7R1.2 C1C(=O)NC(=S)N1 S5613 [0,1,0,0,0,0|2,0,1]=4 2 B7R1.2 C1CC(=O)OC1=O S0586 [0,1,0,0,0,0|2,0,0]=3 3 B7R1.4 C1C(C(=O)NO1)N S1998 [0,1,0,0,0,0|1,1,0]=3 4 B7R1.4 C1C(C(=O)NO1)N S3945 [0,1,0,0,0,0|1,1,0]=3 5 B7R1.4 C=C1CCOC1=O S5148 [0,1,0,0,0,0|1,1,1]=4 6 B7R1.4 CC1C(=O)CCO1 S6274 [0,1,0,0,0,0|0,1,0]=2 7 B7R1.4 CN1CCCC1=O S6282 [0,1,0,0,0,0|2,0,0]=3 8 B5R0.1 C(C(=O)O)ON S4989 [0,0,1,0,0,0|2,1,0]=4 9 B5R0.1 C(CN)C(=O)O S5526 [0,0,1,0,0,0|2,0,0]=3 10 B5R0.1 CCCC(=O)[O-] S1999 [0,0,1,0,0,0|2,0,0]=3 11 B5R0.1 CCCC(=O)[O-] S1999 [0,0,1,0,0,0|2,0,0]=3 12 B5R0.1 CCOC(=O)N S4544 [0,0,1,0,0,0|3,0,0]=4 13 B5R0.1 CCOC(=O)N S4544 [0,0,1,0,0,0|3,0,0]=4 14 B5R0.1 CNCC(=O)O S4702 [0,0,1,0,0,0|2,0,0]=3 15 B5R0.1 CNCC(=O)O S4702 [0,0,1,0,0,0|2,0,0]=3 16 B7R1.3 C1CCC(=O)CC1 S6236 [0,0,0,0,0,1|1,0,0]=2 17 B4R0.1 C(C(=O)O)N S4821 [1,0,1,0,0,0|1,1,0]=4 18 B4R0.1 C(C(=O)O)O S1826 [1,0,1,0,0,0|1,1,0]=4 19 B4R0.1 C(C(=O)O)O S1826 [1,0,1,0,0,0|1,1,0]=4 20 B4R0.1 C(C(=O)O)O S1826 [1,0,1,0,0,0|1,1,0]=4 21 B4R0.1 C(C(=O)O)O S6272 [1,0,1,0,0,0|1,1,0]=4 22 B4R0.1 C(C(=O)O)[NH-] S7448 [1,0,1,0,0,0|1,1,0]=4 23 B4R0.1 C(C(=O)O)[NH-] S7448 [1,0,1,0,0,0|1,1,0]=4 24 B4R0.1 C(C(=O)[O-])N S6436 [1,0,1,0,0,0|1,1,0]=4 25 B4R0.1 C(C(=O)[O-])N S6449 [1,0,1,0,0,0|1,1,0]=4 26 B4R0.1 CC(=O)NO S4602 [1,0,1,0,0,0|1,1,0]=4 27 B4R0.1 CC(=O)NO S4602 [1,0,1,0,0,0|1,1,0]=4 28 B4R0.1 CSC(=N)N S3631 [1,0,1,0,0,0|2,0,0]=4 29 B4R0.2 CSCC=C S6204 [1,0,1,0,0,0|0,0,1]=3 30 B4R0.2 CSSSC S6311 [1,0,1,0,0,0|2,0,0]=4 31 B6R0.1 COC(=O)CCN S6219 [0,1,1,0,0,0|1,0,0]=3 32 B6R0.2 CC(C)CC(=O)N S4116 [0,1,1,0,0,0|2,0,0]=4 33 B6R0.2 CC(C)CC(=O)O S6287 [0,1,1,0,0,0|2,0,0]=4 34 B6R0.2 CC(CC(=O)O)O S1031 [0,1,1,0,0,0|1,1,0]=4 35 B6R0.2 CN(C)CC(=O)O S6056 [0,1,1,0,0,0|2,0,0]=4 36 B6R0.3 C(C(C(=O)O)N)O S5545 [0,1,1,0,0,0|1,1,0]=4 37 B6R0.3 C(C(C(=O)O)N)O S6224 [0,1,1,0,0,0|1,1,0]=4 38 B6R0.3 C(C(C(=O)O)N)O S9353 [0,1,1,0,0,0|1,1,0]=4 39 B6R0.3 C(C(C(=O)O)N)S S4815 [0,1,1,0,0,0|1,0,0]=3 40 B6R0.3 C(C(C(=O)O)N)S S5635 [0,1,1,0,0,0|1,0,0]=3 41 B6R0.3 CC(CN)C(=O)O S6134 [0,1,1,0,0,0|2,0,0]=4 42 B6R0.3 CCC(C(=O)O)N S6203 [0,1,1,0,0,0|2,0,0]=4 43 B6R0.3 CCC(C(=O)O)N S6330 [0,1,1,0,0,0|2,0,0]=4 44 B6R0.3 CCC(C(=O)O)O S6119 [0,1,1,0,0,0|2,0,0]=4 45 B6R0.4 C(CC(=O)O)CN S4700 [0,1,1,0,0,0|2,0,0]=4 46 B6R0.4 C(CC(=O)O)CN S4700 [0,1,1,0,0,0|2,0,0]=4 47 B6R0.4 C=CCCC(=O)O S6268 [0,1,1,0,0,0|2,0,0]=4 48 B6R0.4 CSCCC(=O)O S6341 [0,1,1,0,0,0|1,0,0]=3 49 B6R0.5 C(CS(=O)(=O)[O-])S S1735 [0,1,1,0,0,0|2,0,0]=4 50 B6R0.5 C(CS(=O)(=O)[O-])S S1735 [0,1,1,0,0,0|2,0,0]=4 51 B6R0.6 CCCC=CC=O S6303 [0,1,1,0,0,0|1,0,1]=4 52 B8R1.1 CCC1CCC(=O)O1 S6265 [0,2,0,0,0,0|2,0,0]=4 53 B8R1.7 C1C(NCS1)C(=O)O S4993 [0,2,0,0,0,0|1,0,1]=4 54 B8R1.11 C=CN1CCCC1=O S4678 [0,2,0,0,0,0|2,0,0]=4 55 B8R1.11 C=CN1CCCC1=O S4678 [0,2,0,0,0,0|2,0,0]=4