2-chloro-1-fluoro-4-propan-2-ylbenzene;2-chloro-4-propan-2-ylbenzonitrile;1,3-difluoro-5-(2-methylpropyl)benzene;2-fluoro-1-methyl-4-(2-methylpropyl)benzene;methane;methyl-methylidene-[4-(2-methylpropyl)phenyl]-oxo-λ6-sulfane;N-(methyl-methylidene-oxo-λ6-sulfanyl)-3-propan-2-ylaniline;methyl-methylidene-oxo-[(4-propan-2-ylphenyl)methyl]-λ6-sulfane;1-methyl-3-propan-2-ylbenzene;4-propan-2-ylbenzenesulfonamide;1-(4-propan-2-ylphenyl)ethanone;1-[(3-propan-2-ylphenyl)methyl]piperidine;1-(4-propan-2-ylphenyl)piperidine;4-propan-2-yl-N-pyrimidin-2-ylbenzenesulfonamide

C148H204Cl2F4N8O8S5 — CID 162262803

IUPAC2-chloro-1-fluoro-4-propan-2-ylbenzene;2-chloro-4-propan-2-ylbenzonitrile;1,3-difluoro-5-(2-methylpropyl)benzene;2-fluoro-1-methyl-4-(2-methylpropyl)benzene;methane;methyl-methylidene-[4-(2-methylpropyl)phenyl]-oxo-λ6-sulfane;N-(methyl-methylidene-oxo-λ6-sulfanyl)-3-propan-2-ylaniline;methyl-methylidene-oxo-[(4-propan-2-ylphenyl)methyl]-λ6-sulfane;1-methyl-3-propan-2-ylbenzene;4-propan-2-ylbenzenesulfonamide;1-(4-propan-2-ylphenyl)ethanone;1-[(3-propan-2-ylphenyl)methyl]piperidine;1-(4-propan-2-ylphenyl)piperidine;4-propan-2-yl-N-pyrimidin-2-ylbenzenesulfonamide
SMILESC.C=S(C)(=O)Cc1ccc(C(C)C)cc1.C=S(C)(=O)Nc1cccc(C(C)C)c1.C=S(C)(=O)c1ccc(CC(C)C)cc1.CC(=O)c1ccc(C(C)C)cc1.CC(C)Cc1cc(F)cc(F)c1.CC(C)c1ccc(C#N)c(Cl)c1.CC(C)c1ccc(F)c(Cl)c1.CC(C)c1ccc(N2CCCCC2)cc1.CC(C)c1ccc(S(=O)(=O)Nc2ncccn2)cc1.CC(C)c1ccc(S(N)(=O)=O)cc1.CC(C)c1cccc(CN2CCCCC2)c1.Cc1ccc(CC(C)C)cc1F.Cc1cccc(C(C)C)c1
InChIInChI=1S/C15H23N.C14H21N.C13H15N3O2S.2C12H18OS.C11H15F.C11H17NOS.C11H14O.C10H10ClN.C10H12F2.C10H14.C9H10ClF.C9H13NO2S.CH4/c1-13(2)15-8-6-7-14(11-15)12-16-9-4-3-5-10-16;1-12(2)13-6-8-14(9-7-13)15-10-4-3-5-11-15;1-10(2)11-4-6-12(7-5-11)19(17,18)16-13-14-8-3-9-15-13;1-10(2)12-7-5-11(6-8-12)9-14(3,4)13;1-10(2)9-11-5-7-12(8-6-11)14(3,4)13;1-8(2)6-10-5-4-9(3)11(12)7-10;1-9(2)10-6-5-7-11(8-10)12-14(3,4)13;1-8(2)10-4-6-11(7-5-10)9(3)12;1-7(2)8-3-4-9(6-12)10(11)5-8;1-7(2)3-8-4-9(11)6-10(12)5-8;1-8(2)10-6-4-5-9(3)7-10;1-6(2)7-3-4-9(11)8(10)5-7;1-7(2)8-3-5-9(6-4-8)13(10,11)12;/h6-8,11,13H,3-5,9-10,12H2,1-2H3;6-9,12H,3-5,10-11H2,1-2H3;3-10H,1-2H3,(H,14,15,16);2*5-8,10H,3,9H2,1-2,4H3;4-5,7-8H,6H2,1-3H3;5-9H,3H2,1-2,4H3,(H,12,13);4-8H,1-3H3;3-5,7H,1-2H3;4-7H,3H2,1-2H3;4-8H,1-3H3;3-6H,1-2H3;3-7H,1-2H3,(H2,10,11,12);1H4
InChIKeyZZMDDLJZHNNTJS-UHFFFAOYSA-N
MW2530.54 g/mol
LogP39.38
Rot. Bonds29

About 2-chloro-1-fluoro-4-propan-2-ylbenzene;2-chloro-4-propan-2-ylbenzonitrile;1,3-difluoro-5-(2-methylpropyl)benzene;2-fluoro-1-methyl-4-(2-methylpropyl)benzene;methane;methyl-methylidene-[4-(2-methylpropyl)phenyl]-oxo-λ6-sulfane;N-(methyl-methylidene-oxo-λ6-sulfanyl)-3-propan-2-ylaniline;methyl-methylidene-oxo-[(4-propan-2-ylphenyl)methyl]-λ6-sulfane;1-methyl-3-propan-2-ylbenzene;4-propan-2-ylbenzenesulfonamide;1-(4-propan-2-ylphenyl)ethanone;1-[(3-propan-2-ylphenyl)methyl]piperidine;1-(4-propan-2-ylphenyl)piperidine;4-propan-2-yl-N-pyrimidin-2-ylbenzenesulfonamide

2-chloro-1-fluoro-4-propan-2-ylbenzene;2-chloro-4-propan-2-ylbenzonitrile;1,3-difluoro-5-(2-methylpropyl)benzene;2-fluoro-1-methyl-4-(2-methylpropyl)benzene;methane;methyl-methylidene-[4-(2-methylpropyl)phenyl]-oxo-λ6-sulfane;N-(methyl-methylidene-oxo-λ6-sulfanyl)-3-propan-2-ylaniline;methyl-methylidene-oxo-[(4-propan-2-ylphenyl)methyl]-λ6-sulfane;1-methyl-3-propan-2-ylbenzene;4-propan-2-ylbenzenesulfonamide;1-(4-propan-2-ylphenyl)ethanone;1-[(3-propan-2-ylphenyl)methyl]piperidine;1-(4-propan-2-ylphenyl)piperidine;4-propan-2-yl-N-pyrimidin-2-ylbenzenesulfonamide (PubChem CID 162262803) has the molecular formula C148H204Cl2F4N8O8S5 and a molecular weight of 2530.54 g/mol. Its IUPAC name is 2-chloro-1-fluoro-4-propan-2-ylbenzene;2-chloro-4-propan-2-ylbenzonitrile;1,3-difluoro-5-(2-methylpropyl)benzene;2-fluoro-1-methyl-4-(2-methylpropyl)benzene;methane;methyl-methylidene-[4-(2-methylpropyl)phenyl]-oxo-λ6-sulfane;N-(methyl-methylidene-oxo-λ6-sulfanyl)-3-propan-2-ylaniline;methyl-methylidene-oxo-[(4-propan-2-ylphenyl)methyl]-λ6-sulfane;1-methyl-3-propan-2-ylbenzene;4-propan-2-ylbenzenesulfonamide;1-(4-propan-2-ylphenyl)ethanone;1-[(3-propan-2-ylphenyl)methyl]piperidine;1-(4-propan-2-ylphenyl)piperidine;4-propan-2-yl-N-pyrimidin-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name2-chloro-1-fluoro-4-propan-2-ylbenzene;2-chloro-4-propan-2-ylbenzonitrile;1,3-difluoro-5-(2-methylpropyl)benzene;2-fluoro-1-methyl-4-(2-methylpropyl)benzene;methane;methyl-methylidene-[4-(2-methylpropyl)phenyl]-oxo-λ6-sulfane;N-(methyl-methylidene-oxo-λ6-sulfanyl)-3-propan-2-ylaniline;methyl-methylidene-oxo-[(4-propan-2-ylphenyl)methyl]-λ6-sulfane;1-methyl-3-propan-2-ylbenzene;4-propan-2-ylbenzenesulfonamide;1-(4-propan-2-ylphenyl)ethanone;1-[(3-propan-2-ylphenyl)methyl]piperidine;1-(4-propan-2-ylphenyl)piperidine;4-propan-2-yl-N-pyrimidin-2-ylbenzenesulfonamide
PubChem CID162262803
Molecular FormulaC148H204Cl2F4N8O8S5
Molecular Weight2530.54 g/mol
Exact Mass2527.37
IUPAC Name2-chloro-1-fluoro-4-propan-2-ylbenzene;2-chloro-4-propan-2-ylbenzonitrile;1,3-difluoro-5-(2-methylpropyl)benzene;2-fluoro-1-methyl-4-(2-methylpropyl)benzene;methane;methyl-methylidene-[4-(2-methylpropyl)phenyl]-oxo-λ6-sulfane;N-(methyl-methylidene-oxo-λ6-sulfanyl)-3-propan-2-ylaniline;methyl-methylidene-oxo-[(4-propan-2-ylphenyl)methyl]-λ6-sulfane;1-methyl-3-propan-2-ylbenzene;4-propan-2-ylbenzenesulfonamide;1-(4-propan-2-ylphenyl)ethanone;1-[(3-propan-2-ylphenyl)methyl]piperidine;1-(4-propan-2-ylphenyl)piperidine;4-propan-2-yl-N-pyrimidin-2-ylbenzenesulfonamide
SMILESC.C=S(C)(=O)Cc1ccc(C(C)C)cc1.C=S(C)(=O)Nc1cccc(C(C)C)c1.C=S(C)(=O)c1ccc(CC(C)C)cc1.CC(=O)c1ccc(C(C)C)cc1.CC(C)Cc1cc(F)cc(F)c1.CC(C)c1ccc(C#N)c(Cl)c1.CC(C)c1ccc(F)c(Cl)c1.CC(C)c1ccc(N2CCCCC2)cc1.CC(C)c1ccc(S(=O)(=O)Nc2ncccn2)cc1.CC(C)c1ccc(S(N)(=O)=O)cc1.CC(C)c1cccc(CN2CCCCC2)c1.Cc1ccc(CC(C)C)cc1F.Cc1cccc(C(C)C)c1
InChIInChI=1S/C15H23N.C14H21N.C13H15N3O2S.2C12H18OS.C11H15F.C11H17NOS.C11H14O.C10H10ClN.C10H12F2.C10H14.C9H10ClF.C9H13NO2S.CH4/c1-13(2)15-8-6-7-14(11-15)12-16-9-4-3-5-10-16;1-12(2)13-6-8-14(9-7-13)15-10-4-3-5-11-15;1-10(2)11-4-6-12(7-5-11)19(17,18)16-13-14-8-3-9-15-13;1-10(2)12-7-5-11(6-8-12)9-14(3,4)13;1-10(2)9-11-5-7-12(8-6-11)14(3,4)13;1-8(2)6-10-5-4-9(3)11(12)7-10;1-9(2)10-6-5-7-11(8-10)12-14(3,4)13;1-8(2)10-4-6-11(7-5-10)9(3)12;1-7(2)8-3-4-9(6-12)10(11)5-8;1-7(2)3-8-4-9(11)6-10(12)5-8;1-8(2)10-6-4-5-9(3)7-10;1-6(2)7-3-4-9(11)8(10)5-7;1-7(2)8-3-5-9(6-4-8)13(10,11)12;/h6-8,11,13H,3-5,9-10,12H2,1-2H3;6-9,12H,3-5,10-11H2,1-2H3;3-10H,1-2H3,(H,14,15,16);2*5-8,10H,3,9H2,1-2,4H3;4-5,7-8H,6H2,1-3H3;5-9H,3H2,1-2,4H3,(H,12,13);4-8H,1-3H3;3-5,7H,1-2H3;4-7H,3H2,1-2H3;4-8H,1-3H3;3-6H,1-2H3;3-7H,1-2H3,(H2,10,11,12);1H4
InChIKeyZZMDDLJZHNNTJS-UHFFFAOYSA-N
XLogP39.38
TPSA242.69 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds29
Heavy Atoms175
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002530.54
LogP ≤ 539.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 2-chloro-1-fluoro-4-propan-2-ylbenzene;2-chloro-4-propan-2-ylbenzonitrile;1,3-difluoro-5-(2-methylpropyl)benzene;2-fluoro-1-methyl-4-(2-methylpropyl)benzene;methane;methyl-methylidene-[4-(2-methylpropyl)phenyl]-oxo-λ6-sulfane;N-(methyl-methylidene-oxo-λ6-sulfanyl)-3-propan-2-ylaniline;methyl-methylidene-oxo-[(4-propan-2-ylphenyl)methyl]-λ6-sulfane;1-methyl-3-propan-2-ylbenzene;4-propan-2-ylbenzenesulfonamide;1-(4-propan-2-ylphenyl)ethanone;1-[(3-propan-2-ylphenyl)methyl]piperidine;1-(4-propan-2-ylphenyl)piperidine;4-propan-2-yl-N-pyrimidin-2-ylbenzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-fluoro-4-propan-2-ylbenzene;2-chloro-4-propan-2-ylbenzonitrile;1,3-difluoro-5-(2-methylpropyl)benzene;2-fluoro-1-methyl-4-(2-methylpropyl)benzene;methane;methyl-methylidene-[4-(2-methylpropyl)phenyl]-oxo-λ6-sulfane;N-(methyl-methylidene-oxo-λ6-sulfanyl)-3-propan-2-ylaniline;methyl-methylidene-oxo-[(4-propan-2-ylphenyl)methyl]-λ6-sulfane;1-methyl-3-propan-2-ylbenzene;4-propan-2-ylbenzenesulfonamide;1-(4-propan-2-ylphenyl)ethanone;1-[(3-propan-2-ylphenyl)methyl]piperidine;1-(4-propan-2-ylphenyl)piperidine;4-propan-2-yl-N-pyrimidin-2-ylbenzenesulfonamide?
The IUPAC name of 2-chloro-1-fluoro-4-propan-2-ylbenzene;2-chloro-4-propan-2-ylbenzonitrile;1,3-difluoro-5-(2-methylpropyl)benzene;2-fluoro-1-methyl-4-(2-methylpropyl)benzene;methane;methyl-methylidene-[4-(2-methylpropyl)phenyl]-oxo-λ6-sulfane;N-(methyl-methylidene-oxo-λ6-sulfanyl)-3-propan-2-ylaniline;methyl-methylidene-oxo-[(4-propan-2-ylphenyl)methyl]-λ6-sulfane;1-methyl-3-propan-2-ylbenzene;4-propan-2-ylbenzenesulfonamide;1-(4-propan-2-ylphenyl)ethanone;1-[(3-propan-2-ylphenyl)methyl]piperidine;1-(4-propan-2-ylphenyl)piperidine;4-propan-2-yl-N-pyrimidin-2-ylbenzenesulfonamide (CID 162262803) is 2-chloro-1-fluoro-4-propan-2-ylbenzene;2-chloro-4-propan-2-ylbenzonitrile;1,3-difluoro-5-(2-methylpropyl)benzene;2-fluoro-1-methyl-4-(2-methylpropyl)benzene;methane;methyl-methylidene-[4-(2-methylpropyl)phenyl]-oxo-λ6-sulfane;N-(methyl-methylidene-oxo-λ6-sulfanyl)-3-propan-2-ylaniline;methyl-methylidene-oxo-[(4-propan-2-ylphenyl)methyl]-λ6-sulfane;1-methyl-3-propan-2-ylbenzene;4-propan-2-ylbenzenesulfonamide;1-(4-propan-2-ylphenyl)ethanone;1-[(3-propan-2-ylphenyl)methyl]piperidine;1-(4-propan-2-ylphenyl)piperidine;4-propan-2-yl-N-pyrimidin-2-ylbenzenesulfonamide.
What is the SMILES notation for 2-chloro-1-fluoro-4-propan-2-ylbenzene;2-chloro-4-propan-2-ylbenzonitrile;1,3-difluoro-5-(2-methylpropyl)benzene;2-fluoro-1-methyl-4-(2-methylpropyl)benzene;methane;methyl-methylidene-[4-(2-methylpropyl)phenyl]-oxo-λ6-sulfane;N-(methyl-methylidene-oxo-λ6-sulfanyl)-3-propan-2-ylaniline;methyl-methylidene-oxo-[(4-propan-2-ylphenyl)methyl]-λ6-sulfane;1-methyl-3-propan-2-ylbenzene;4-propan-2-ylbenzenesulfonamide;1-(4-propan-2-ylphenyl)ethanone;1-[(3-propan-2-ylphenyl)methyl]piperidine;1-(4-propan-2-ylphenyl)piperidine;4-propan-2-yl-N-pyrimidin-2-ylbenzenesulfonamide?
The canonical SMILES for 2-chloro-1-fluoro-4-propan-2-ylbenzene;2-chloro-4-propan-2-ylbenzonitrile;1,3-difluoro-5-(2-methylpropyl)benzene;2-fluoro-1-methyl-4-(2-methylpropyl)benzene;methane;methyl-methylidene-[4-(2-methylpropyl)phenyl]-oxo-λ6-sulfane;N-(methyl-methylidene-oxo-λ6-sulfanyl)-3-propan-2-ylaniline;methyl-methylidene-oxo-[(4-propan-2-ylphenyl)methyl]-λ6-sulfane;1-methyl-3-propan-2-ylbenzene;4-propan-2-ylbenzenesulfonamide;1-(4-propan-2-ylphenyl)ethanone;1-[(3-propan-2-ylphenyl)methyl]piperidine;1-(4-propan-2-ylphenyl)piperidine;4-propan-2-yl-N-pyrimidin-2-ylbenzenesulfonamide is C.C=S(C)(=O)Cc1ccc(C(C)C)cc1.C=S(C)(=O)Nc1cccc(C(C)C)c1.C=S(C)(=O)c1ccc(CC(C)C)cc1.CC(=O)c1ccc(C(C)C)cc1.CC(C)Cc1cc(F)cc(F)c1.CC(C)c1ccc(C#N)c(Cl)c1.CC(C)c1ccc(F)c(Cl)c1.CC(C)c1ccc(N2CCCCC2)cc1.CC(C)c1ccc(S(=O)(=O)Nc2ncccn2)cc1.CC(C)c1ccc(S(N)(=O)=O)cc1.CC(C)c1cccc(CN2CCCCC2)c1.Cc1ccc(CC(C)C)cc1F.Cc1cccc(C(C)C)c1.
What is the InChIKey of 2-chloro-1-fluoro-4-propan-2-ylbenzene;2-chloro-4-propan-2-ylbenzonitrile;1,3-difluoro-5-(2-methylpropyl)benzene;2-fluoro-1-methyl-4-(2-methylpropyl)benzene;methane;methyl-methylidene-[4-(2-methylpropyl)phenyl]-oxo-λ6-sulfane;N-(methyl-methylidene-oxo-λ6-sulfanyl)-3-propan-2-ylaniline;methyl-methylidene-oxo-[(4-propan-2-ylphenyl)methyl]-λ6-sulfane;1-methyl-3-propan-2-ylbenzene;4-propan-2-ylbenzenesulfonamide;1-(4-propan-2-ylphenyl)ethanone;1-[(3-propan-2-ylphenyl)methyl]piperidine;1-(4-propan-2-ylphenyl)piperidine;4-propan-2-yl-N-pyrimidin-2-ylbenzenesulfonamide?
The InChIKey is ZZMDDLJZHNNTJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N.C14H21N.C13H15N3O2S.2C12H18OS.C11H15F.C11H17NOS.C11H14O.C10H10ClN.C10H12F2.C10H14.C9H10ClF.C9H13NO2S.CH4/c1-13(2)15-8-6-7-14(11-15)12-16-9-4-3-5-10-16;1-12(2)13-6-8-14(9-7-13)15-10-4-3-5-11-15;1-10(2)11-4-6-12(7-5-11)19(17,18)16-13-14-8-3-9-15-13;1-10(2)12-7-5-11(6-8-12)9-14(3,4)13;1-10(2)9-11-5-7-12(8-6-11)14(3,4)13;1-8(2)6-10-5-4-9(3)11(12)7-10;1-9(2)10-6-5-7-11(8-10)12-14(3,4)13;1-8(2)10-4-6-11(7-5-10)9(3)12;1-7(2)8-3-4-9(6-12)10(11)5-8;1-7(2)3-8-4-9(11)6-10(12)5-8;1-8(2)10-6-4-5-9(3)7-10;1-6(2)7-3-4-9(11)8(10)5-7;1-7(2)8-3-5-9(6-4-8)13(10,11)12;/h6-8,11,13H,3-5,9-10,12H2,1-2H3;6-9,12H,3-5,10-11H2,1-2H3;3-10H,1-2H3,(H,14,15,16);2*5-8,10H,3,9H2,1-2,4H3;4-5,7-8H,6H2,1-3H3;5-9H,3H2,1-2,4H3,(H,12,13);4-8H,1-3H3;3-5,7H,1-2H3;4-7H,3H2,1-2H3;4-8H,1-3H3;3-6H,1-2H3;3-7H,1-2H3,(H2,10,11,12);1H4.
What are the key properties of 2-chloro-1-fluoro-4-propan-2-ylbenzene;2-chloro-4-propan-2-ylbenzonitrile;1,3-difluoro-5-(2-methylpropyl)benzene;2-fluoro-1-methyl-4-(2-methylpropyl)benzene;methane;methyl-methylidene-[4-(2-methylpropyl)phenyl]-oxo-λ6-sulfane;N-(methyl-methylidene-oxo-λ6-sulfanyl)-3-propan-2-ylaniline;methyl-methylidene-oxo-[(4-propan-2-ylphenyl)methyl]-λ6-sulfane;1-methyl-3-propan-2-ylbenzene;4-propan-2-ylbenzenesulfonamide;1-(4-propan-2-ylphenyl)ethanone;1-[(3-propan-2-ylphenyl)methyl]piperidine;1-(4-propan-2-ylphenyl)piperidine;4-propan-2-yl-N-pyrimidin-2-ylbenzenesulfonamide?
2-chloro-1-fluoro-4-propan-2-ylbenzene;2-chloro-4-propan-2-ylbenzonitrile;1,3-difluoro-5-(2-methylpropyl)benzene;2-fluoro-1-methyl-4-(2-methylpropyl)benzene;methane;methyl-methylidene-[4-(2-methylpropyl)phenyl]-oxo-λ6-sulfane;N-(methyl-methylidene-oxo-λ6-sulfanyl)-3-propan-2-ylaniline;methyl-methylidene-oxo-[(4-propan-2-ylphenyl)methyl]-λ6-sulfane;1-methyl-3-propan-2-ylbenzene;4-propan-2-ylbenzenesulfonamide;1-(4-propan-2-ylphenyl)ethanone;1-[(3-propan-2-ylphenyl)methyl]piperidine;1-(4-propan-2-ylphenyl)piperidine;4-propan-2-yl-N-pyrimidin-2-ylbenzenesulfonamide has a molecular weight of 2530.54 g/mol, XLogP of 39.38, 29 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-fluoro-4-propan-2-ylbenzene;2-chloro-4-propan-2-ylbenzonitrile;1,3-difluoro-5-(2-methylpropyl)benzene;2-fluoro-1-methyl-4-(2-methylpropyl)benzene;methane;methyl-methylidene-[4-(2-methylpropyl)phenyl]-oxo-λ6-sulfane;N-(methyl-methylidene-oxo-λ6-sulfanyl)-3-propan-2-ylaniline;methyl-methylidene-oxo-[(4-propan-2-ylphenyl)methyl]-λ6-sulfane;1-methyl-3-propan-2-ylbenzene;4-propan-2-ylbenzenesulfonamide;1-(4-propan-2-ylphenyl)ethanone;1-[(3-propan-2-ylphenyl)methyl]piperidine;1-(4-propan-2-ylphenyl)piperidine;4-propan-2-yl-N-pyrimidin-2-ylbenzenesulfonamide is sourced from PubChem (CID 162262803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).