0 B5R0.1 C(C(=O)O)ON S4989 [0,0,0,0,0,0|4,0,0]=4 1 B5R0.1 C(CN)C(=O)O S5526 [0,0,0,0,0,0|3,0,1]=4 2 B5R0.1 CCCC(=O)[O-] S1999 [0,0,0,0,0,0|2,0,2]=4 3 B5R0.1 CCCC(=O)[O-] S1999 [0,0,0,0,0,0|2,0,2]=4 4 B5R0.1 CCOC(=O)N S4544 [0,0,0,0,0,0|1,0,2]=3 5 B5R0.1 CCOC(=O)N S4544 [0,0,0,0,0,0|1,0,2]=3 6 B5R0.1 CNCC(=O)O S4702 [0,0,0,0,0,0|3,0,1]=4 7 B5R0.1 CNCC(=O)O S4702 [0,0,0,0,0,0|3,0,1]=4 8 B4R0.1 C#CC(=O)O S6108 [1,0,0,0,0,0|1,0,2]=4 9 B4R0.1 C(=O)(N)NO S1896 [1,0,0,0,0,0|3,0,0]=4 10 B4R0.1 C(=O)(N)NO S1896 [1,0,0,0,0,0|3,0,0]=4 11 B4R0.1 C(=O)(N)NO S1896 [1,0,0,0,0,0|3,0,0]=4 12 B4R0.1 C(=O)(N)NO S1896 [1,0,0,0,0,0|3,0,0]=4 13 B4R0.1 C(C(=O)O)N S4821 [1,0,0,0,0,0|2,0,1]=4 14 B4R0.1 C(C(=O)O)O S1826 [1,0,0,0,0,0|2,0,1]=4 15 B4R0.1 C(C(=O)O)O S1826 [1,0,0,0,0,0|2,0,1]=4 16 B4R0.1 C(C(=O)O)O S1826 [1,0,0,0,0,0|2,0,1]=4 17 B4R0.1 C(C(=O)O)O S6272 [1,0,0,0,0,0|2,0,1]=4 18 B4R0.1 C(C(=O)O)[NH-] S7448 [1,0,0,0,0,0|2,0,1]=4 19 B4R0.1 C(C(=O)O)[NH-] S7448 [1,0,0,0,0,0|2,0,1]=4 20 B4R0.1 C(C(=O)[O-])N S6436 [1,0,0,0,0,0|2,0,1]=4 21 B4R0.1 C(C(=O)[O-])N S6449 [1,0,0,0,0,0|2,0,1]=4 22 B4R0.1 C=CC(=O)N S6227 [1,0,0,0,0,0|1,0,0]=2 23 B4R0.1 CC(=O)NO S4602 [1,0,0,0,0,0|2,0,0]=3 24 B4R0.1 CC(=O)NO S4602 [1,0,0,0,0,0|2,0,0]=3 25 B4R0.1 CN(C)C=O S6192 [1,0,0,0,0,0|3,0,0]=4 26 B4R0.2 CSCC=C S6204 [1,0,0,0,0,0|2,0,0]=3 27 B6R0.1 COC(=O)CCN S6219 [0,1,0,0,0,0|2,0,1]=4 28 B6R0.2 CC(=CC(=O)O)C S6247 [0,1,0,0,0,0|2,0,1]=4 29 B6R0.3 CC(=NO)C(=O)C S3699 [0,1,0,0,0,0|3,0,0]=4 30 B6R0.3 CC=C(C)C(=O)O S3789 [0,1,0,0,0,0|2,0,1]=4 31 B6R0.3 CC=C(C)C(=O)O S3803 [0,1,0,0,0,0|2,0,1]=4 32 B6R0.4 C=CCCC(=O)O S6268 [0,1,0,0,0,0|2,0,0]=3 33 B6R0.4 C=CCNC(=S)N S4017 [0,1,0,0,0,0|2,1,0]=4 34 B6R0.4 C=CCNC(=S)N S4017 [0,1,0,0,0,0|2,1,0]=4 35 B6R1.2 C1=CSC(=N1)N S4198 [0,0,0,1,0,0|2,1,0]=4 36 B6R1.2 CC1=CC=NN1 S5146 [0,0,0,1,0,0|3,0,0]=4 37 B3R0.2 C(=O)(N)N S3687 [2,0,0,0,0,0|2,0,0]=4 38 B3R0.2 C(=O)([O-])[O-] S4828 [2,0,0,0,0,0|1,0,1]=4 39 B3R0.2 C(=O)([O-])[O-] S4933 [2,0,0,0,0,0|1,0,1]=4 40 B3R0.2 C(=O)([O-])[O-] S4933 [2,0,0,0,0,0|1,0,1]=4 41 B3R0.2 CC(=O)N S6011 [2,0,0,0,0,0|1,0,0]=3 42 B3R0.2 CC(=O)[O-] S4843 [2,0,0,0,0,0|0,0,1]=3 43 B3R0.2 CC(=S)[O-] S6020 [2,0,0,0,0,0|0,1,1]=4 44 B5R0.5 C(=O)(C(=O)O)O S9354 [1,1,0,0,0,0|2,0,0]=4 45 B5R0.5 C(=O)(C(=O)[O-])N S6871 [1,1,0,0,0,0|2,0,0]=4 46 B5R0.5 C(=O)(C(=O)[O-])N S6871 [1,1,0,0,0,0|2,0,0]=4 47 B7R0.5 CC(CC=C)C(=O)O S6167 [0,2,0,0,0,0|1,0,1]=4 48 B7R0.5 CCOC(=O)C(=O)C S6243 [0,2,0,0,0,0|0,0,2]=4 49 B7R0.4 CC=CC=CC(=O)O S4983 [0,2,0,0,0,0|2,0,0]=4 50 B7R0.6 C(=CC(=O)O)C(=O)O S4952 [0,2,0,0,0,0|2,0,0]=4 51 B7R0.6 C(=CC(=O)O)C(=O)O S5340 [0,2,0,0,0,0|2,0,0]=4 52 B7R0.6 C(=CC(=O)[O-])C(=O)[O-] S6406 [0,2,0,0,0,0|2,0,0]=4 53 B7R0.6 CC(=O)CCC(=O)O S6207 [0,2,0,0,0,0|1,0,1]=4 54 B5R1.1 C1=CN=CN1 S6006 [1,0,0,1,0,0|2,0,0]=4 55 B7R1.2 C1C(=O)NC(=S)N1 S5613 [0,1,0,1,0,0|2,0,0]=4 56 B7R1.2 C1CC(=O)OC1=O S0586 [0,1,0,1,0,0|0,0,1]=3 57 B7R1.3 C1=CC(=O)NC=C1 S6360 [0,1,0,1,0,0|1,0,1]=4 58 B7R1.4 CN1C=CNC1=S S1609 [0,1,0,1,0,0|1,1,0]=4 59 B7R1.4 CN1C=CNC1=S S1609 [0,1,0,1,0,0|1,1,0]=4