Name,SMILES,Identifier,Confidence,Permeability,Value,RDKit_SMILES
2-Nitroethanol,[N+](=O)([O-])CCO,KIPMDPDAFINLIV-UHFFFAOYSA-N,HIGH CONFIDENCE,High permeability,19.33225911,O=[N+]([O-])CCO
2-Nitropropanol,[N+](=O)([O-])C(CO)C,PCNWBUOSTLGPMI-UHFFFAOYSA-N,HIGH CONFIDENCE,High permeability,18.06111517,CC(CO)[N+](=O)[O-]
3-Nitrooxypropanol,[N+](=O)([O-])OCCCO,PTMLFFXFTRSBJW-UHFFFAOYSA-N,HIGH CONFIDENCE,High permeability,13.73478002,O=[N+]([O-])OCCCO
3-Nitropropionate,[N+](=O)([O-])CCC(=O)[O-],WBLZUCOIBUDNBV-UHFFFAOYSA-M,HIGH CONFIDENCE,High permeability,18.79334548,O=C([O-])CC[N+](=O)[O-]
Atorvastatin,FC1=CC=C(C=C1)C=1N(C(=C(C1C1=CC=CC=C1)C(NC1=CC=CC=C1)=O)C(C)C)CC[C@H](C[C@H](CC(=O)O)O)O,XUKUURHRXDUEBC-UHFFFAOYSA-N,HIGH CONFIDENCE,Low permeability,3.045416243,CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O
Bromoform,BrC(Br)Br,DIKBFYAXUHHXCS-UHFFFAOYSA-N,HIGH CONFIDENCE,High permeability,49.7596278,BrC(Br)Br
N-5-mercaptopentanoylthreonine phosphate,P(=O)(O)(O)O[C@@H]([C@H](NC(CCCCS)=O)C(=O)O)C,PXLGZPNRHROFQI-UHFFFAOYSA-N,LOW CONFIDENCE,Low permeability,1.802589177,C[C@@H](OP(=O)(O)O)[C@H](NC(=O)CCCCS)C(=O)O
N-6-mercaptohexanoylthreonine phosphate,P(=O)(O)(O)O[C@@H]([C@H](NC(CCCCCS)=O)C(=O)O)C,PRNNQVAYHYUTOD-UHFFFAOYSA-N,LOW CONFIDENCE,Low permeability,0.983871048,C[C@@H](OP(=O)(O)O)[C@H](NC(=O)CCCCCS)C(=O)O
N-7-mercaptoheptanoylthreonine phosphate,P(=O)(O)(O)O[C@@H]([C@H](NC(CCCCCCS)=O)C(=O)O)C,JBJSVEVEEGOEBZ-UHFFFAOYSA-N,LOW CONFIDENCE,Low permeability,1.134988266,C[C@@H](OP(=O)(O)O)[C@H](NC(=O)CCCCCCS)C(=O)O
N-8-mercaptooctanoylthreonine phosphate,P(=O)(O)(O)O[C@@H]([C@H](NC(CCCCCCCS)=O)C(=O)O)C,WKMFNKCCBNAWBN-UHFFFAOYSA-N,LOW CONFIDENCE,Low permeability,0.957443351,C[C@@H](OP(=O)(O)O)[C@H](NC(=O)CCCCCCCS)C(=O)O
N-9-mercaptononanoylthreonine phosphate,P(=O)(O)(O)O[C@@H]([C@H](NC(CCCCCCCCS)=O)C(=O)O)C,WUTPSGIFCCYDED-UHFFFAOYSA-N,LOW CONFIDENCE,Low permeability,1.289366163,C[C@@H](OP(=O)(O)O)[C@H](NC(=O)CCCCCCCCS)C(=O)O
Pterin B53,NC1=NC(=C(C(N1)=O)N=O)N,HVMRLFSFHWCUCG-UHFFFAOYSA-N,LOW CONFIDENCE,Low permeability,1.44369858,Nc1nc(N)c(N=O)c(=O)[nH]1
Pterin B54,NC=1NC(C(=C(N1)NCCCOC1=CC=C(C(=O)O)C=C1)N=O)=O,DEMFGJNJURCTNT-UHFFFAOYSA-N,HIGH CONFIDENCE,Low permeability,1.449656367,Nc1nc(NCCCOc2ccc(C(=O)O)cc2)c(N=O)c(=O)[nH]1
Pterin B55,NC=1NC(C=2N=C(NC2N1)S)=O,JHEKNTQSGTVPAO-UHFFFAOYSA-N,HIGH CONFIDENCE,Low permeability,1.4248311,Nc1nc2[nH]c(S)nc2c(=O)[nH]1
Rosuvastatin,FC1=CC=C(C=C1)C1=NC(=NC(=C1/C=C/[C@H](C[C@H](CC(=O)O)O)O)C(C)C)N(S(=O)(=O)C)C,BPRHUIZQVSMCRT-UHFFFAOYSA-N,LOW CONFIDENCE,Low permeability,1.218321959,CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)O
Simvastatin,CC(C(=O)O[C@H]1C[C@H](C=C2C=C[C@@H]([C@@H]([C@@H]12)CC[C@H]1OC(C[C@@H](C1)O)=O)C)C)(CC)C,RYMZZMVNJRMUDD-UHFFFAOYSA-N,HIGH CONFIDENCE,High permeability,12.586674,CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21