0 B5R0.5 C(=O)(C(=O)O)O S9354 [0,0,0,0,0,0|1,0,1]=2 1 B5R0.5 C(=O)(C(=O)[O-])N S6871 [0,0,0,0,0,0|1,0,3]=4 2 B5R0.5 C(=O)(C(=O)[O-])N S6871 [0,0,0,0,0,0|1,0,3]=4 3 B5R0.5 C(C(=O)[O-])(Cl)Cl S8615 [0,0,0,0,0,0|2,0,1]=3 4 B5R0.5 CC(C(=O)O)N S3203 [0,0,0,0,0,0|1,0,0]=1 5 B5R0.5 CC(C(=O)O)N S5631 [0,0,0,0,0,0|1,0,0]=1 6 B5R0.5 CC(C(=O)O)O S6250 [0,0,0,0,0,0|0,0,0]=0 7 B5R0.5 CC(C(=O)[O-])O S4829 [0,0,0,0,0,0|0,0,1]=1 8 B5R0.5 CC(C(=O)[O-])O S5625 [0,0,0,0,0,0|0,0,1]=1 9 B5R0.5 CC(C(=O)[O-])O S6010 [0,0,0,0,0,0|0,0,1]=1 10 B5R0.5 CC(C(C)O)O S6040 [0,0,0,0,0,0|1,0,1]=2 11 B4R0.1 C#CC(=O)O S6108 [1,0,0,0,0,0|0,0,2]=3 12 B4R0.1 C(=O)(N)NO S1896 [1,0,0,0,0,0|2,0,0]=3 13 B4R0.1 C(=O)(N)NO S1896 [1,0,0,0,0,0|2,0,0]=3 14 B4R0.1 C(=O)(N)NO S1896 [1,0,0,0,0,0|2,0,0]=3 15 B4R0.1 C(=O)(N)NO S1896 [1,0,0,0,0,0|2,0,0]=3 16 B4R0.1 C(C(=O)O)N S4821 [1,0,0,0,0,0|1,0,0]=2 17 B4R0.1 C(C(=O)O)O S1826 [1,0,0,0,0,0|0,0,0]=1 18 B4R0.1 C(C(=O)O)O S1826 [1,0,0,0,0,0|0,0,0]=1 19 B4R0.1 C(C(=O)O)O S1826 [1,0,0,0,0,0|0,0,0]=1 20 B4R0.1 C(C(=O)O)O S6272 [1,0,0,0,0,0|0,0,0]=1 21 B4R0.1 C(C(=O)O)[NH-] S7448 [1,0,0,0,0,0|1,0,0]=2 22 B4R0.1 C(C(=O)O)[NH-] S7448 [1,0,0,0,0,0|1,0,0]=2 23 B4R0.1 C(C(=O)[O-])N S6436 [1,0,0,0,0,0|1,0,1]=3 24 B4R0.1 C(C(=O)[O-])N S6449 [1,0,0,0,0,0|1,0,1]=3 25 B4R0.1 C=CC(=O)N S6227 [1,0,0,0,0,0|1,0,2]=4 26 B4R0.1 CC(=O)NO S4602 [1,0,0,0,0,0|2,0,0]=3 27 B4R0.1 CC(=O)NO S4602 [1,0,0,0,0,0|2,0,0]=3 28 B4R0.1 CC(CO)O S6258 [1,0,0,0,0,0|0,0,1]=2 29 B4R0.1 CN(C)C=O S6192 [1,0,0,0,0,0|2,0,0]=3 30 B4R0.1 CN=C(N)N S6309 [1,0,0,0,0,0|3,0,0]=4 31 B4R0.1 CSC(=N)N S3631 [1,0,0,0,0,0|3,0,0]=4 32 B6R0.3 C(C(=O)C(=O)O)Br S5426 [0,1,0,0,0,0|0,0,2]=3 33 B6R0.3 C(C(C(=O)O)N)O S5545 [0,1,0,0,0,0|1,0,0]=2 34 B6R0.3 C(C(C(=O)O)N)O S6224 [0,1,0,0,0,0|1,0,0]=2 35 B6R0.3 C(C(C(=O)O)N)O S9353 [0,1,0,0,0,0|1,0,0]=2 36 B6R0.3 C(C(C(=O)O)N)S S4815 [0,1,0,0,0,0|1,0,0]=2 37 B6R0.3 C(C(C(=O)O)N)S S5635 [0,1,0,0,0,0|1,0,0]=2 38 B6R0.3 CC(=NO)C(=O)C S3699 [0,1,0,0,0,0|1,0,1]=3 39 B6R0.3 CC(CN)C(=O)O S6134 [0,1,0,0,0,0|1,0,0]=2 40 B6R0.3 CC=C(C)C(=O)O S3789 [0,1,0,0,0,0|1,0,1]=3 41 B6R0.3 CC=C(C)C(=O)O S3803 [0,1,0,0,0,0|1,0,1]=3 42 B6R0.3 CCC(=O)C(=O)O S6329 [0,1,0,0,0,0|0,0,2]=3 43 B6R0.3 CCC(C(=O)O)N S6203 [0,1,0,0,0,0|1,0,0]=2 44 B6R0.3 CCC(C(=O)O)N S6330 [0,1,0,0,0,0|1,0,0]=2 45 B6R0.3 CCC(C(=O)O)O S6119 [0,1,0,0,0,0|0,0,0]=1 46 B6R0.7 CC(C)(C(=O)O)N S6270 [0,1,0,0,0,0|1,0,0]=2 47 B6R0.7 CC(C)(C(=O)O)O S6307 [0,1,0,0,0,0|0,0,0]=1 48 B6R0.2 CC(=CC(=O)O)C S6247 [0,0,0,0,0,1|1,0,1]=3 49 B6R0.2 CC(C)CC(=O)N S4116 [0,0,0,0,0,1|2,0,0]=3 50 B6R0.2 CC(C)CC(=O)O S6287 [0,0,0,0,0,1|1,0,0]=2 51 B6R0.2 CC(CC(=O)O)O S1031 [0,0,0,0,0,1|0,0,0]=1 52 B6R0.2 CN(C)CC(=O)O S6056 [0,0,0,0,0,1|2,0,0]=3 53 B3R0.1 C(CO)N S6210 [2,0,0,0,0,0|1,0,1]=4 54 B3R0.2 C(=O)(N)N S3687 [2,0,0,0,0,0|2,0,0]=4 55 B3R0.2 C(=O)([O-])[O-] S4828 [2,0,0,0,0,0|0,0,2]=4 56 B3R0.2 C(=O)([O-])[O-] S4933 [2,0,0,0,0,0|0,0,2]=4 57 B3R0.2 C(=O)([O-])[O-] S4933 [2,0,0,0,0,0|0,0,2]=4 58 B3R0.2 CC(=O)N S6011 [2,0,0,0,0,0|1,0,0]=3 59 B3R0.2 CC(=O)[O-] S4843 [2,0,0,0,0,0|0,0,1]=3 60 B3R0.2 CC(=S)[O-] S6020 [2,0,0,0,0,0|0,1,1]=4 61 B3R0.2 O[Al](O)O S4826 [2,0,0,0,0,0|1,0,1]=4 62 B5R0.1 C(C(=O)O)ON S4989 [1,1,0,0,0,0|0,0,0]=2 63 B5R0.1 C(CN)C(=O)O S5526 [1,1,0,0,0,0|0,0,0]=2 64 B5R0.1 CCCC(=O)[O-] S1999 [1,1,0,0,0,0|0,0,1]=3 65 B5R0.1 CCCC(=O)[O-] S1999 [1,1,0,0,0,0|0,0,1]=3 66 B5R0.1 CCOC(=O)N S4544 [1,1,0,0,0,0|1,0,0]=3 67 B5R0.1 CCOC(=O)N S4544 [1,1,0,0,0,0|1,0,0]=3 68 B5R0.1 CNCC(=O)O S4702 [1,1,0,0,0,0|0,0,0]=2 69 B5R0.1 CNCC(=O)O S4702 [1,1,0,0,0,0|0,0,0]=2 70 B5R0.3 C(C(CO)O)O S2766 [1,1,0,0,0,0|0,0,1]=3 71 B7R0.2 CCC(C)CC(=O)O S6089 [0,1,0,0,0,1|1,0,0]=3 72 B7R0.9 CC(C)(CC(=O)O)O S6124 [0,1,0,0,0,1|0,0,0]=2 73 B7R0.16 C(C(=O)O)(C(=O)O)N S6129 [0,1,0,0,0,1|1,0,1]=4 74 B7R0.16 C(C(=O)O)(C(=O)O)N S6129 [0,1,0,0,0,1|1,0,1]=4 75 B7R0.16 CC(C(=O)O)C(=O)O S3683 [0,1,0,0,0,1|1,0,1]=4 76 B7R0.16 CC(C(C(=O)O)N)O S4951 [0,1,0,0,0,1|0,0,0]=2 77 B7R0.16 CC(C)C(=O)C(=O)O S6148 [0,1,0,0,0,1|1,0,0]=3 78 B7R0.16 CC(C)C(C(=O)O)N S5628 [0,1,0,0,0,1|1,0,0]=3 79 B7R0.16 CC(C)C(C(=O)O)O S6098 [0,1,0,0,0,1|1,0,0]=3 80 B7R0.5 CC(CC=C)C(=O)O S6167 [0,2,0,0,0,0|1,0,0]=3 81 B7R0.5 CCC=C(C)C(=O)O S6327 [0,2,0,0,0,0|1,0,1]=4 82 B7R0.5 CCCC(C(=O)O)N S6334 [0,2,0,0,0,0|1,0,0]=3 83 B7R0.5 CCOC(=O)C(=O)C S6243 [0,2,0,0,0,0|0,0,2]=4 84 B7R0.5 CSCC(C(=O)O)N S4786 [0,2,0,0,0,0|1,0,0]=3 85 B7R0.10 C(C(C(CO)O)O)O S4224 [0,2,0,0,0,0|0,0,2]=4 86 B7R0.10 C(C(C(CS)O)O)S S6829 [0,2,0,0,0,0|0,1,1]=4 87 B7R0.10 C(C(C(CS)O)O)S S6829 [0,2,0,0,0,0|0,1,1]=4 88 B7R0.13 CCC(C)(C(=O)O)O S6183 [0,2,0,0,0,0|0,0,0]=2 89 B7R0.15 CCC(CC)C(=O)O S6057 [0,2,0,0,0,0|1,0,0]=3 90 B5R1.3 C1C(O1)CCl S4129 [1,0,0,1,0,0|1,0,1]=4 91 B5R1.3 C1C(O1)CCl S4134 [1,0,0,1,0,0|1,0,1]=4 92 B7R1.4 C1C(C(=O)NO1)N S1998 [0,1,0,1,0,0|1,0,0]=3 93 B7R1.4 C1C(C(=O)NO1)N S3945 [0,1,0,1,0,0|1,0,0]=3 94 B7R1.4 C=C1CCOC1=O S5148 [0,1,0,1,0,0|1,0,1]=4 95 B7R1.4 CC1C(=O)CCO1 S6274 [0,1,0,1,0,0|1,0,0]=3 96 B7R1.18 C1CNC1C(=O)O S5572 [0,1,0,1,0,0|1,0,0]=3 97 B7R0.6 C(=CC(=O)O)C(=O)O S4952 [0,0,0,0,0,2|1,0,1]=4 98 B7R0.6 C(=CC(=O)O)C(=O)O S5340 [0,0,0,0,0,2|1,0,1]=4 99 B7R0.6 C(CC(=O)O)C(=O)O S3791 [0,0,0,0,0,2|1,0,1]=4 100 B7R0.6 CC(=O)CCC(=O)O S6207 [0,0,0,0,0,2|0,0,2]=4 101 B7R0.6 CC(C)CCC(=O)O S6278 [0,0,0,0,0,2|1,0,0]=3