0 B7R0.6 C(=CC(=O)O)C(=O)O S4952 [0,0,0,0,0,0|2,0,1]=3 1 B7R0.6 C(=CC(=O)O)C(=O)O S5340 [0,0,0,0,0,0|2,0,1]=3 2 B7R0.6 C(=CC(=O)[O-])C(=O)[O-] S6406 [0,0,0,0,0,0|2,0,2]=4 3 B7R0.6 C(CC(=O)O)C(=O)O S3791 [0,0,0,0,0,0|2,0,1]=3 4 B7R0.6 C(CC(=O)[O-])C(=O)[O-] S5433 [0,0,0,0,0,0|2,0,2]=4 5 B7R0.6 C(C[N+](=O)[O-])C(=O)O S3652 [0,0,0,0,0,0|3,0,1]=4 6 B7R0.6 CC(=O)CCC(=O)O S6207 [0,0,0,0,0,0|1,0,1]=2 7 B7R0.6 CC(C)CCC(=O)O S6278 [0,0,0,0,0,0|0,0,2]=2 8 B6R0.4 C(CC(=O)O)CN S4700 [1,0,0,0,0,0|1,0,2]=4 9 B6R0.4 C(CC(=O)O)CN S4700 [1,0,0,0,0,0|1,0,2]=4 10 B6R0.4 C=CCCC(=O)O S6268 [1,0,0,0,0,0|0,0,2]=3 11 B6R0.4 CSCCC(=O)O S6341 [1,0,0,0,0,0|1,0,1]=3 12 B8R0.9 C(C(=O)NCC(=O)O)N S4810 [0,1,0,0,0,0|2,0,0]=3 13 B8R0.9 C(CC(=O)O)C(=O)CN S2553 [0,1,0,0,0,0|1,0,1]=3 14 B8R0.9 C(CC(=O)O)C(=O)CN S2553 [0,1,0,0,0,0|1,0,1]=3 15 B8R0.9 C(CC(=O)O)C(=O)CN S2553 [0,1,0,0,0,0|1,0,1]=3 16 B8R0.9 C(CC(=O)O)C(=O)CN S2553 [0,1,0,0,0,0|1,0,1]=3 17 B8R0.23 C(C(=O)C(=O)O)C(=O)O S6112 [0,1,0,0,0,0|2,0,0]=3 18 B8R0.23 C(C(C(=O)O)N)C(=O)N S4950 [0,1,0,0,0,0|2,0,1]=4 19 B8R0.23 C(C(C(=O)O)N)C(=O)N S5571 [0,1,0,0,0,0|2,0,1]=4 20 B8R0.23 C(C(C(=O)O)N)C(=O)O S5129 [0,1,0,0,0,0|2,0,1]=4 21 B8R0.23 C(C(C(=O)O)N)C(=O)O S5632 [0,1,0,0,0,0|2,0,1]=4 22 B8R0.23 C(C(C(=O)O)O)C(=O)O S6292 [0,1,0,0,0,0|2,0,1]=4 23 B8R0.23 C(C(C(=O)O)O)C(=O)O S9001 [0,1,0,0,0,0|2,0,1]=4 24 B8R0.23 CC(C)C(CC(=O)O)N S6142 [0,1,0,0,0,0|0,0,2]=3 25 B8R0.23 CC(C)CC(C(=O)O)N S3753 [0,1,0,0,0,0|0,0,2]=3 26 B8R0.23 CC(C)CC(C(=O)O)O S6046 [0,1,0,0,0,0|0,0,2]=3 27 B8R0.23 CC(CC(=O)O)C(=O)O S6356 [0,1,0,0,0,0|2,0,1]=4 28 B8R0.23 CN(CC(=O)O)C(=N)N S5588 [0,1,0,0,0,0|3,0,0]=4 29 B8R0.23 CN(CC(=O)O)C(=N)N S6023 [0,1,0,0,0,0|3,0,0]=4 30 B8R1.3 CC1=CC=C(O)C=C1 S6017 [0,0,0,1,0,0|1,0,2]=4 31 B6R0.2 CC(=CC(=O)O)C S6247 [0,0,0,0,1,0|0,0,0]=1 32 B6R0.2 CC(C)CC(=O)N S4116 [0,0,0,0,1,0|1,0,1]=3 33 B6R0.2 CC(C)CC(=O)O S6287 [0,0,0,0,1,0|0,0,1]=2 34 B6R0.2 CC(CC(=O)O)O S1031 [0,0,0,0,1,0|1,0,1]=3 35 B6R0.2 CN(C)CC(=O)O S6056 [0,0,0,0,1,0|1,0,0]=2 36 B8R0.28 C(CNC(=O)N)C(=O)O S6143 [0,0,0,0,0,1|2,0,1]=4 37 B8R0.28 C(CNC(=O)N)C(=O)O S6143 [0,0,0,0,0,1|2,0,1]=4 38 B5R0.1 C(C(=O)O)ON S4989 [2,0,0,0,0,0|2,0,0]=4 39 B5R0.1 C(CN)C(=O)O S5526 [2,0,0,0,0,0|1,0,1]=4 40 B5R0.1 CCCC(=O)[O-] S1999 [2,0,0,0,0,0|0,0,2]=4 41 B5R0.1 CCCC(=O)[O-] S1999 [2,0,0,0,0,0|0,0,2]=4 42 B5R0.1 CNCC(=O)O S4702 [2,0,0,0,0,0|1,0,0]=3 43 B5R0.1 CNCC(=O)O S4702 [2,0,0,0,0,0|1,0,0]=3 44 B7R0.2 CCC(C)CC(=O)O S6089 [1,1,0,0,0,0|0,0,2]=4 45 B7R0.4 CC=CC=CC(=O)O S4983 [1,1,0,0,0,0|0,0,1]=3 46 B7R0.5 CC(CC=C)C(=O)O S6167 [1,1,0,0,0,0|0,0,2]=4 47 B7R0.5 CCC=C(C)C(=O)O S6327 [1,1,0,0,0,0|0,0,2]=4 48 B7R0.5 CCCC(C(=O)O)N S6334 [1,1,0,0,0,0|0,0,2]=4 49 B7R0.5 CSCC(C(=O)O)N S4786 [1,1,0,0,0,0|1,0,1]=4 50 B7R0.9 CC(C)(CC(=O)O)O S6124 [0,1,0,0,1,0|0,0,1]=3 51 B7R0.9 C[N+](C)(C)CC(=O)[O-] S3755 [0,1,0,0,1,0|1,0,1]=4 52 B7R0.16 C(C(=O)O)(C(=O)O)N S6129 [0,1,0,0,1,0|2,0,0]=4 53 B7R0.16 C(C(=O)O)(C(=O)O)N S6129 [0,1,0,0,1,0|2,0,0]=4 54 B7R0.16 CC(C(=O)O)C(=O)O S3683 [0,1,0,0,1,0|2,0,0]=4 55 B7R0.16 CC(C(C(=O)O)N)O S4951 [0,1,0,0,1,0|1,0,1]=4 56 B7R0.16 CC(C)C(=O)C(=O)O S6148 [0,1,0,0,1,0|0,0,1]=3 57 B7R0.16 CC(C)C(C(=O)O)N S5628 [0,1,0,0,1,0|0,0,1]=3 58 B7R0.16 CC(C)C(C(=O)O)O S6098 [0,1,0,0,1,0|0,0,1]=3 59 B9R0.1 COC(=O)CCCC(=O)O S6072 [0,1,0,0,0,1|1,0,1]=4 60 B9R0.7 C(CC(=O)O)C(=O)C(=O)O S6237 [0,1,0,0,0,1|2,0,0]=4 61 B9R0.7 C(CC(=O)O)C(=O)C(=O)O S6237 [0,1,0,0,0,1|2,0,0]=4 62 B9R0.7 CC(=O)OCC(C(=O)O)N S6144 [0,1,0,0,0,1|1,0,1]=4 63 B9R0.7 CC(=O)OCC(C(=O)O)N S6144 [0,1,0,0,0,1|1,0,1]=4 64 B9R0.7 CC(C(=O)NCC(=O)O)S S2062 [0,1,0,0,0,1|1,0,1]=4 65 B9R0.7 CC(C(=O)NCC(=O)O)S S2062 [0,1,0,0,0,1|1,0,1]=4 66 B9R0.7 C[S+](C)CCC(C(=O)O)N S4811 [0,1,0,0,0,1|1,0,1]=4 67 B9R0.53 C(C(=O)CC(=O)O)C(=O)O S6048 [0,1,0,0,0,1|2,0,0]=4 68 B9R0.24 COC(=O)C=CC(=O)OC S2586 [0,2,0,0,0,0|1,0,1]=4 69 B9R0.24 COC(=O)C=CC(=O)OC S2586 [0,2,0,0,0,0|1,0,1]=4 70 B9R0.24 COC(=O)C=CC(=O)OC S2586 [0,2,0,0,0,0|1,0,1]=4 71 B9R0.24 COC(=O)CCC(=O)CN S5372 [0,2,0,0,0,0|1,0,1]=4 72 B9R0.39 CC(=O)NC(CS)C(=O)O S1623 [0,2,0,0,0,0|2,0,0]=4 73 B9R0.39 CC(=O)NC(CS)C(=O)O S1623 [0,2,0,0,0,0|2,0,0]=4 74 B9R0.39 CC(=O)NC(CS)C(=O)O S1623 [0,2,0,0,0,0|2,0,0]=4 75 B9R0.39 CC(=O)NC(CS)C(=O)O S1623 [0,2,0,0,0,0|2,0,0]=4 76 B7R1.2 C1CC(=O)OC1=O S0586 [1,0,0,1,0,0|1,0,1]=4 77 B7R1.18 C1CNC1C(=O)O S5572 [1,0,0,1,0,0|1,0,1]=4 78 B9R1.38 CC1(C(=O)NC(=O)O1)C S4624 [0,1,0,1,0,0|1,0,1]=4 79 B9R1.38 CC1(C(=O)NC(=O)O1)C S4624 [0,1,0,1,0,0|1,0,1]=4 80 B5R0.5 C(=O)(C(=O)O)O S9354 [0,0,0,0,2,0|2,0,0]=4 81 B5R0.5 CC(C(=O)O)N S3203 [0,0,0,0,2,0|1,0,1]=4 82 B5R0.5 CC(C(=O)O)N S5631 [0,0,0,0,2,0|1,0,1]=4 83 B5R0.5 CC(C(=O)O)O S6250 [0,0,0,0,2,0|1,0,1]=4 84 B9R0.55 C(C=CCC(=O)O)C(=O)O S6171 [0,0,0,0,0,2|2,0,0]=4