0 B7R0.4 CC=CC=CC(=O)O S4983 [0,0,0,0,0,0|0,0,2]=2 1 B6R0.4 C(CC(=O)O)CN S4700 [1,0,0,0,0,0|1,0,1]=3 2 B6R0.4 C(CC(=O)O)CN S4700 [1,0,0,0,0,0|1,0,1]=3 3 B6R0.4 C=CCCC(=O)O S6268 [1,0,0,0,0,0|0,0,3]=4 4 B6R0.4 CSCCC(=O)O S6341 [1,0,0,0,0,0|1,0,1]=3 5 B6R0.6 CCC=CCCO S6059 [1,0,0,0,0,0|0,0,3]=4 6 B6R0.6 CCCC=CC=O S6303 [1,0,0,0,0,0|0,0,0]=1 7 B8R0.5 CCOC(=O)CC(=O)C S6024 [0,1,0,0,0,0|2,0,1]=4 8 B8R0.5 CCOC(=O)CC(=O)[O-] S6222 [0,1,0,0,0,0|1,0,2]=4 9 B8R0.7 C(CCC(=O)O)CCN S1671 [0,1,0,0,0,0|0,0,2]=3 10 B8R0.7 C(CCC(=O)O)CCN S1671 [0,1,0,0,0,0|0,0,2]=3 11 B8R0.7 C(CCC(=O)O)CCN S1671 [0,1,0,0,0,0|0,0,2]=3 12 B8R0.7 C(COCCN)C(=O)O S1872 [0,1,0,0,0,0|1,0,2]=4 13 B8R0.8 C(CC(C(=O)O)N)CN S4653 [0,1,0,0,0,0|1,0,2]=4 14 B8R0.8 C(CC(C(=O)O)N)CN S4653 [0,1,0,0,0,0|1,0,2]=4 15 B8R0.8 CCCCC(C)C(=O)O S6079 [0,1,0,0,0,0|0,0,2]=3 16 B8R0.8 CSCCC(C(=O)O)N S5633 [0,1,0,0,0,0|1,0,2]=4 17 B8R0.8 CSCCC(C(=O)O)N S9344 [0,1,0,0,0,0|1,0,2]=4 18 B8R0.8 C[Se]CCC(C(=O)O)N S3973 [0,1,0,0,0,0|1,0,2]=4 19 B8R1.1 CCC1CCC(=O)O1 S6265 [0,0,0,1,0,0|0,0,2]=3 20 B8R1.4 CC1=CC=CC(=C1)O S6331 [0,0,0,1,0,0|1,0,2]=4 21 B8R1.7 C1=CNC(=C1)C(=O)O S5832 [0,0,0,1,0,0|1,0,2]=4 22 B8R1.7 C1=COC(=C1)C(=O)O S4864 [0,0,0,1,0,0|1,0,2]=4 23 B8R1.7 C1=COC=C1C(=O)O S6097 [0,0,0,1,0,0|1,0,2]=4 24 B8R1.7 C1C(NCS1)C(=O)O S4993 [0,0,0,1,0,0|2,0,1]=4 25 B8R1.7 C1CC(NC1)C(=O)O S5629 [0,0,0,1,0,0|1,0,1]=3 26 B8R1.7 C1CC(NC1)C(=O)O S6016 [0,0,0,1,0,0|1,0,1]=3 27 B5R0.1 C(C(=O)O)ON S4989 [2,0,0,0,0,0|2,0,0]=4 28 B5R0.1 C(CN)C(=O)O S5526 [2,0,0,0,0,0|1,0,0]=3 29 B5R0.1 CCCC(=O)[O-] S1999 [2,0,0,0,0,0|0,0,1]=3 30 B5R0.1 CCCC(=O)[O-] S1999 [2,0,0,0,0,0|0,0,1]=3 31 B5R0.1 CCOC(=O)N S4544 [2,0,0,0,0,0|2,0,0]=4 32 B5R0.1 CCOC(=O)N S4544 [2,0,0,0,0,0|2,0,0]=4 33 B5R0.1 CNCC(=O)O S4702 [2,0,0,0,0,0|1,0,0]=3 34 B5R0.1 CNCC(=O)O S4702 [2,0,0,0,0,0|1,0,0]=3 35 B7R0.2 CCC(C)CC(=O)O S6089 [1,1,0,0,0,0|0,0,1]=3 36 B7R0.3 COC(=O)CCCN S6066 [1,1,0,0,0,0|1,0,1]=4 37 B7R0.5 CCC=C(C)C(=O)O S6327 [1,1,0,0,0,0|0,0,0]=2 38 B7R0.5 CCCC(C(=O)O)N S6334 [1,1,0,0,0,0|0,0,1]=3 39 B7R0.5 CCOC(=O)C(=O)C S6243 [1,1,0,0,0,0|2,0,0]=4 40 B7R0.5 CSCC(C(=O)O)N S4786 [1,1,0,0,0,0|1,0,1]=4 41 B7R0.6 C(=CC(=O)O)C(=O)O S4952 [1,1,0,0,0,0|1,0,1]=4 42 B7R0.6 C(=CC(=O)O)C(=O)O S5340 [1,1,0,0,0,0|1,0,1]=4 43 B7R0.6 CC(=O)CCC(=O)O S6207 [1,1,0,0,0,0|0,0,2]=4 44 B7R0.6 CC(C)CCC(=O)O S6278 [1,1,0,0,0,0|0,0,1]=3 45 B9R0.24 COC(=O)C=CC(=O)OC S2586 [0,2,0,0,0,0|1,0,1]=4 46 B9R0.24 COC(=O)C=CC(=O)OC S2586 [0,2,0,0,0,0|1,0,1]=4 47 B9R0.24 COC(=O)C=CC(=O)OC S2586 [0,2,0,0,0,0|1,0,1]=4 48 B9R0.47 C(CCN)CC(C(=O)O)N S3953 [0,2,0,0,0,0|0,0,2]=4 49 B9R0.47 C(CCN)CC(C(=O)O)N S5630 [0,2,0,0,0,0|0,0,2]=4 50 B9R0.47 CCCCCC(C)C(=O)O S6099 [0,2,0,0,0,0|0,0,2]=4 51 B9R0.2 CCCCCC=CC(=O)O S6162 [0,2,0,0,0,0|0,0,0]=2 52 B9R0.2 CCCCCCCC(=O)O S6296 [0,2,0,0,0,0|0,0,2]=4 53 B9R0.55 C(C=CCC(=O)O)C(=O)O S6171 [0,2,0,0,0,0|1,0,1]=4 54 B7R1.3 C1CCC(=O)CC1 S6236 [1,0,0,1,0,0|1,0,1]=4 55 B7R1.18 C1CNC1C(=O)O S5572 [1,0,0,1,0,0|1,0,1]=4 56 B9R1.1 CCC1=CC=C(C=C1)O S6308 [0,1,0,1,0,0|1,0,1]=4 57 B9R1.3 CC1=C(C(=O)C=CO1)O S4940 [0,1,0,1,0,0|1,0,1]=4 58 B9R1.21 C1=C(OC(=C1)C=O)CO S3772 [0,1,0,1,0,0|1,0,1]=4 59 B9R1.6 C1CCC(CC1)C(=O)O S6279 [0,1,0,1,0,0|0,0,2]=4 60 B9R1.6 C1CCNC(C1)C(=O)O S6302 [0,1,0,1,0,0|0,0,2]=4 61 B9R1.6 C1CCNC(C1)C(=O)O S6322 [0,1,0,1,0,0|0,0,2]=4 62 B9R1.6 C1CNCCC1C(=O)O S5612 [0,1,0,1,0,0|0,0,2]=4 63 B9R1.35 C1C(CNC1C(=O)O)O S5820 [0,1,0,1,0,0|1,0,1]=4