lithium;1-[(3-chloroquinolin-6-yl)methyl]-5-methyltriazole-4-carboxylic acid;2-[(3-chloroquinolin-6-yl)methyl]-5-methyltriazole-4-carboxylic acid;3-[(3-chloroquinolin-6-yl)methyl]-5-methyltriazole-4-carboxylic acid;ethyl 1-[(3-chloroquinolin-6-yl)methyl]-5-methyltriazole-4-carboxylate;ethyl 2-[(3-chloroquinolin-6-yl)methyl]-5-methyltriazole-4-carboxylate;ethyl 3-[(3-chloroquinolin-6-yl)methyl]-5-methyltriazole-4-carboxylate;hydroxide

C90H79Cl6LiN24O13 — CID 159246133

IUPAClithium;1-[(3-chloroquinolin-6-yl)methyl]-5-methyltriazole-4-carboxylic acid;2-[(3-chloroquinolin-6-yl)methyl]-5-methyltriazole-4-carboxylic acid;3-[(3-chloroquinolin-6-yl)methyl]-5-methyltriazole-4-carboxylic acid;ethyl 1-[(3-chloroquinolin-6-yl)methyl]-5-methyltriazole-4-carboxylate;ethyl 2-[(3-chloroquinolin-6-yl)methyl]-5-methyltriazole-4-carboxylate;ethyl 3-[(3-chloroquinolin-6-yl)methyl]-5-methyltriazole-4-carboxylate;hydroxide
SMILESCCOC(=O)c1c(C)nnn1Cc1ccc2ncc(Cl)cc2c1.CCOC(=O)c1nn(Cc2ccc3ncc(Cl)cc3c2)nc1C.CCOC(=O)c1nnn(Cc2ccc3ncc(Cl)cc3c2)c1C.Cc1c(C(=O)O)nnn1Cc1ccc2ncc(Cl)cc2c1.Cc1nn(Cc2ccc3ncc(Cl)cc3c2)nc1C(=O)O.Cc1nnn(Cc2ccc3ncc(Cl)cc3c2)c1C(=O)O.[Li+].[OH-]
InChIInChI=1S/3C16H15ClN4O2.3C14H11ClN4O2.Li.H2O/c1-3-23-16(22)15-10(2)21(20-19-15)9-11-4-5-14-12(6-11)7-13(17)8-18-14;1-3-23-16(22)15-10(2)19-20-21(15)9-11-4-5-14-12(6-11)7-13(17)8-18-14;1-3-23-16(22)15-10(2)19-21(20-15)9-11-4-5-14-12(6-11)7-13(17)8-18-14;1-8-13(14(20)21)17-18-19(8)7-9-2-3-12-10(4-9)5-11(15)6-16-12;1-8-13(14(20)21)19(18-17-8)7-9-2-3-12-10(4-9)5-11(15)6-16-12;1-8-13(14(20)21)18-19(17-8)7-9-2-3-12-10(4-9)5-11(15)6-16-12;;/h3*4-8H,3,9H2,1-2H3;3*2-6H,7H2,1H3,(H,20,21);;1H2/q;;;;;;+1;/p-1
InChIKeyKUSANVBVWYVHRF-UHFFFAOYSA-M
MW1924.44 g/mol
LogP13.47
Rot. Bonds21

About lithium;1-[(3-chloroquinolin-6-yl)methyl]-5-methyltriazole-4-carboxylic acid;2-[(3-chloroquinolin-6-yl)methyl]-5-methyltriazole-4-carboxylic acid;3-[(3-chloroquinolin-6-yl)methyl]-5-methyltriazole-4-carboxylic acid;ethyl 1-[(3-chloroquinolin-6-yl)methyl]-5-methyltriazole-4-carboxylate;ethyl 2-[(3-chloroquinolin-6-yl)methyl]-5-methyltriazole-4-carboxylate;ethyl 3-[(3-chloroquinolin-6-yl)methyl]-5-methyltriazole-4-carboxylate;hydroxide

lithium;1-[(3-chloroquinolin-6-yl)methyl]-5-methyltriazole-4-carboxylic acid;2-[(3-chloroquinolin-6-yl)methyl]-5-methyltriazole-4-carboxylic acid;3-[(3-chloroquinolin-6-yl)methyl]-5-methyltriazole-4-carboxylic acid;ethyl 1-[(3-chloroquinolin-6-yl)methyl]-5-methyltriazole-4-carboxylate;ethyl 2-[(3-chloroquinolin-6-yl)methyl]-5-methyltriazole-4-carboxylate;ethyl 3-[(3-chloroquinolin-6-yl)methyl]-5-methyltriazole-4-carboxylate;hydroxide (PubChem CID 159246133) has the molecular formula C90H79Cl6LiN24O13 and a molecular weight of 1924.44 g/mol. Its IUPAC name is lithium;1-[(3-chloroquinolin-6-yl)methyl]-5-methyltriazole-4-carboxylic acid;2-[(3-chloroquinolin-6-yl)methyl]-5-methyltriazole-4-carboxylic acid;3-[(3-chloroquinolin-6-yl)methyl]-5-methyltriazole-4-carboxylic acid;ethyl 1-[(3-chloroquinolin-6-yl)methyl]-5-methyltriazole-4-carboxylate;ethyl 2-[(3-chloroquinolin-6-yl)methyl]-5-methyltriazole-4-carboxylate;ethyl 3-[(3-chloroquinolin-6-yl)methyl]-5-methyltriazole-4-carboxylate;hydroxide.

Molecular Properties

Compound Namelithium;1-[(3-chloroquinolin-6-yl)methyl]-5-methyltriazole-4-carboxylic acid;2-[(3-chloroquinolin-6-yl)methyl]-5-methyltriazole-4-carboxylic acid;3-[(3-chloroquinolin-6-yl)methyl]-5-methyltriazole-4-carboxylic acid;ethyl 1-[(3-chloroquinolin-6-yl)methyl]-5-methyltriazole-4-carboxylate;ethyl 2-[(3-chloroquinolin-6-yl)methyl]-5-methyltriazole-4-carboxylate;ethyl 3-[(3-chloroquinolin-6-yl)methyl]-5-methyltriazole-4-carboxylate;hydroxide
PubChem CID159246133
Molecular FormulaC90H79Cl6LiN24O13
Molecular Weight1924.44 g/mol
Exact Mass1920.45
IUPAC Namelithium;1-[(3-chloroquinolin-6-yl)methyl]-5-methyltriazole-4-carboxylic acid;2-[(3-chloroquinolin-6-yl)methyl]-5-methyltriazole-4-carboxylic acid;3-[(3-chloroquinolin-6-yl)methyl]-5-methyltriazole-4-carboxylic acid;ethyl 1-[(3-chloroquinolin-6-yl)methyl]-5-methyltriazole-4-carboxylate;ethyl 2-[(3-chloroquinolin-6-yl)methyl]-5-methyltriazole-4-carboxylate;ethyl 3-[(3-chloroquinolin-6-yl)methyl]-5-methyltriazole-4-carboxylate;hydroxide
SMILESCCOC(=O)c1c(C)nnn1Cc1ccc2ncc(Cl)cc2c1.CCOC(=O)c1nn(Cc2ccc3ncc(Cl)cc3c2)nc1C.CCOC(=O)c1nnn(Cc2ccc3ncc(Cl)cc3c2)c1C.Cc1c(C(=O)O)nnn1Cc1ccc2ncc(Cl)cc2c1.Cc1nn(Cc2ccc3ncc(Cl)cc3c2)nc1C(=O)O.Cc1nnn(Cc2ccc3ncc(Cl)cc3c2)c1C(=O)O.[Li+].[OH-]
InChIInChI=1S/3C16H15ClN4O2.3C14H11ClN4O2.Li.H2O/c1-3-23-16(22)15-10(2)21(20-19-15)9-11-4-5-14-12(6-11)7-13(17)8-18-14;1-3-23-16(22)15-10(2)19-20-21(15)9-11-4-5-14-12(6-11)7-13(17)8-18-14;1-3-23-16(22)15-10(2)19-21(20-15)9-11-4-5-14-12(6-11)7-13(17)8-18-14;1-8-13(14(20)21)17-18-19(8)7-9-2-3-12-10(4-9)5-11(15)6-16-12;1-8-13(14(20)21)19(18-17-8)7-9-2-3-12-10(4-9)5-11(15)6-16-12;1-8-13(14(20)21)18-19(17-8)7-9-2-3-12-10(4-9)5-11(15)6-16-12;;/h3*4-8H,3,9H2,1-2H3;3*2-6H,7H2,1H3,(H,20,21);;1H2/q;;;;;;+1;/p-1
InChIKeyKUSANVBVWYVHRF-UHFFFAOYSA-M
XLogP13.47
TPSA482.40 Ų
H-Bond Donors3
H-Bond Acceptors34
Rotatable Bonds21
Heavy Atoms134
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001924.44
LogP ≤ 513.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze lithium;1-[(3-chloroquinolin-6-yl)methyl]-5-methyltriazole-4-carboxylic acid;2-[(3-chloroquinolin-6-yl)methyl]-5-methyltriazole-4-carboxylic acid;3-[(3-chloroquinolin-6-yl)methyl]-5-methyltriazole-4-carboxylic acid;ethyl 1-[(3-chloroquinolin-6-yl)methyl]-5-methyltriazole-4-carboxylate;ethyl 2-[(3-chloroquinolin-6-yl)methyl]-5-methyltriazole-4-carboxylate;ethyl 3-[(3-chloroquinolin-6-yl)methyl]-5-methyltriazole-4-carboxylate;hydroxide with MolForge

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Related Compounds

Lithium;1-[(3-chloroquinolin-6-yl)methyl]-5-methyltriazole-4-carboxylic acid;3-[(3-chloroquinolin-6-yl)methyl]-5-methyltriazole-4-carboxylic acid;2-[(3-chloroquinolin-6-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylic acid;ethyl 1-[(3-chloroquinolin-6-yl)methyl]-5-methyltriazole-4-carboxylate;ethyl 3-[(3-chloroquinolin-6-yl)methyl]-5-methyltriazole-4-carboxylate;ethyl 2-[(3-chloroquinolin-6-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylate;hydroxide
CID 157219637
Lithium;1-[(3-chloroquinolin-6-yl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxylic acid;1-[(3-chloroquinolin-6-yl)methyl]-5-(trifluoromethyl)pyrazole-3-carboxylic acid;methane;methyl 1-[(3-chloroquinolin-6-yl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxylate;methyl 1-[(3-chloroquinolin-6-yl)methyl]-5-(trifluoromethyl)pyrazole-3-carboxylate;hydroxide;hydrate
CID 158463475
Lithium;1-[(3-chloroquinolin-6-yl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxylic acid;1-[(3-chloroquinolin-6-yl)methyl]-5-(trifluoromethyl)pyrazole-3-carboxylic acid;methyl 1-[(3-chloroquinolin-6-yl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxylate;methyl 1-[(3-chloroquinolin-6-yl)methyl]-5-(trifluoromethyl)pyrazole-3-carboxylate;hydroxide;hydrate
CID 159481600
disodium;3-chloro-6-(chloromethyl)quinoline;deuterio(fluoro)methane;ethyl 1-[(3-chloroquinolin-6-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylate;ethyl 2-[(3-chloroquinolin-6-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylate;ethyl 3-[(3-chloroquinolin-6-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylate;ethyl 5-(trifluoromethyl)-2H-triazole-4-carboxylate;hydride;oxido formate
CID 160794180
3-chloro-6-phenylpyridazine;2-(2,4-difluorobenzene-6-id-1-yl)-4-phenylquinoline;2-(2H-fluoranthen-2-id-3-yl)pyridine;tetrakis(4-hydroxypent-3-en-2-one);5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;undecakis(iridium);2-(2H-naphthalen-2-id-1-yl)-3-naphthalen-1-ylpyridine;heptakis(3-phenylpyridazine);tris(2-phenylpyridine);pyrazine-2-carboxylic acid;pyridine-2-carboxylic acid
CID 157624410
bis(3-chloro-6-(3-methoxybenzene-6-id-1-yl)-4-methylpyridazine);3-chloro-6-phenylpyridazine;2-(2H-fluoranthen-2-id-3-yl)pyridine;tetrakis(4-hydroxypent-3-en-2-one);bis(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one);tridecakis(iridium);3-methyl-2-(2H-naphthalen-2-id-1-yl)pyridine;2-(2H-naphthalen-2-id-1-yl)-3-naphthalen-1-ylpyridine;heptakis(3-phenylpyridazine);tetrakis(2-phenylpyridine);pyrazine-2-carboxylic acid;pyridine-2-carboxylic acid
CID 159160458
disodium;3-chloro-6-(chloromethyl)quinoline;deuterio(fluoro)methane;ethyl 1-[(3-chloro-7H-quinolin-7-ylium-6-yl)methyl]-5-methyltriazole-4-carboxylate;ethyl 2-[(3-chloroquinolin-6-yl)methyl]-5-methyltriazole-4-carboxylate;ethyl 3-[(3-chloroquinolin-6-yl)methyl]-5-methyltriazole-4-carboxylate;ethyl 5-methyl-2H-triazole-4-carboxylate;hydride;oxido formate
CID 159325035
2-[(3-Chloroquinolin-6-yl)methyl]-5-methoxycarbonyltriazole-4-carboxylic acid;dimethyl 2-[(3-chloroquinolin-6-yl)methyl]triazole-4,5-dicarboxylate;methane
CID 159428758
2-[(3-Chloroquinolin-6-yl)methyl]-5-cyanotriazole-4-carboxylic acid;methyl 2-[(3-chloroquinolin-6-yl)methyl]-5-cyanotriazole-4-carboxylate
CID 159499756
2-[(3-Chloroquinolin-6-yl)methyl]-5-methoxycarbonyltriazole-4-carboxylic acid;dimethyl 2-[(3-chloroquinolin-6-yl)methyl]triazole-4,5-dicarboxylate
CID 159591191
bis(3-chloro-6-(3-methoxybenzene-6-id-1-yl)-4-methylpyridazine);3-chloro-6-phenylpyridazine;2-(2,4-dihydro-1H-acenaphthylen-4-id-5-yl)-3-methylpyridine;2-(2,4-dihydro-1H-acenaphthylen-4-id-5-yl)pyridine-3-carbonitrile;2-(3,5-dimethylbenzene-6-id-1-yl)-6-phenylquinoline;heptakis(4-hydroxypent-3-en-2-one);5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;pentadecakis(iridium);2-(4-methylbenzene-6-id-1-yl)-6-phenylquinoline;3-methyl-2-(2H-naphthalen-2-id-1-yl)pyridine;2-(4-methyl-2H-naphthalen-2-id-1-yl)pyridine-3-carbonitrile;2-(2H-naphthalen-2-id-1-yl)-3-phenylpyridine;2-(2H-naphthalen-2-id-1-yl)pyridine-3-carbonitrile;2-(2-phenylethenyl)quinoline;tetrakis(3-phenylpyridazine);tetrakis(2-phenylpyridine);pyrazine-2-carboxylic acid
CID 159614014
disodium;3-chloro-6-(chloromethyl)quinoline;deuterio(fluoro)methane;ethyl 1-[(3-chloroquinolin-6-yl)methyl]-5-methyltriazole-4-carboxylate;ethyl 2-[(3-chloroquinolin-6-yl)methyl]-5-methyltriazole-4-carboxylate;ethyl 3-[(3-chloroquinolin-6-yl)methyl]-5-methyltriazole-4-carboxylate;ethyl 5-methyl-2H-triazole-4-carboxylate;hydride;oxido formate
CID 160136161

Frequently Asked Questions

What is the IUPAC name of lithium;1-[(3-chloroquinolin-6-yl)methyl]-5-methyltriazole-4-carboxylic acid;2-[(3-chloroquinolin-6-yl)methyl]-5-methyltriazole-4-carboxylic acid;3-[(3-chloroquinolin-6-yl)methyl]-5-methyltriazole-4-carboxylic acid;ethyl 1-[(3-chloroquinolin-6-yl)methyl]-5-methyltriazole-4-carboxylate;ethyl 2-[(3-chloroquinolin-6-yl)methyl]-5-methyltriazole-4-carboxylate;ethyl 3-[(3-chloroquinolin-6-yl)methyl]-5-methyltriazole-4-carboxylate;hydroxide?
The IUPAC name of lithium;1-[(3-chloroquinolin-6-yl)methyl]-5-methyltriazole-4-carboxylic acid;2-[(3-chloroquinolin-6-yl)methyl]-5-methyltriazole-4-carboxylic acid;3-[(3-chloroquinolin-6-yl)methyl]-5-methyltriazole-4-carboxylic acid;ethyl 1-[(3-chloroquinolin-6-yl)methyl]-5-methyltriazole-4-carboxylate;ethyl 2-[(3-chloroquinolin-6-yl)methyl]-5-methyltriazole-4-carboxylate;ethyl 3-[(3-chloroquinolin-6-yl)methyl]-5-methyltriazole-4-carboxylate;hydroxide (CID 159246133) is lithium;1-[(3-chloroquinolin-6-yl)methyl]-5-methyltriazole-4-carboxylic acid;2-[(3-chloroquinolin-6-yl)methyl]-5-methyltriazole-4-carboxylic acid;3-[(3-chloroquinolin-6-yl)methyl]-5-methyltriazole-4-carboxylic acid;ethyl 1-[(3-chloroquinolin-6-yl)methyl]-5-methyltriazole-4-carboxylate;ethyl 2-[(3-chloroquinolin-6-yl)methyl]-5-methyltriazole-4-carboxylate;ethyl 3-[(3-chloroquinolin-6-yl)methyl]-5-methyltriazole-4-carboxylate;hydroxide.
What is the SMILES notation for lithium;1-[(3-chloroquinolin-6-yl)methyl]-5-methyltriazole-4-carboxylic acid;2-[(3-chloroquinolin-6-yl)methyl]-5-methyltriazole-4-carboxylic acid;3-[(3-chloroquinolin-6-yl)methyl]-5-methyltriazole-4-carboxylic acid;ethyl 1-[(3-chloroquinolin-6-yl)methyl]-5-methyltriazole-4-carboxylate;ethyl 2-[(3-chloroquinolin-6-yl)methyl]-5-methyltriazole-4-carboxylate;ethyl 3-[(3-chloroquinolin-6-yl)methyl]-5-methyltriazole-4-carboxylate;hydroxide?
The canonical SMILES for lithium;1-[(3-chloroquinolin-6-yl)methyl]-5-methyltriazole-4-carboxylic acid;2-[(3-chloroquinolin-6-yl)methyl]-5-methyltriazole-4-carboxylic acid;3-[(3-chloroquinolin-6-yl)methyl]-5-methyltriazole-4-carboxylic acid;ethyl 1-[(3-chloroquinolin-6-yl)methyl]-5-methyltriazole-4-carboxylate;ethyl 2-[(3-chloroquinolin-6-yl)methyl]-5-methyltriazole-4-carboxylate;ethyl 3-[(3-chloroquinolin-6-yl)methyl]-5-methyltriazole-4-carboxylate;hydroxide is CCOC(=O)c1c(C)nnn1Cc1ccc2ncc(Cl)cc2c1.CCOC(=O)c1nn(Cc2ccc3ncc(Cl)cc3c2)nc1C.CCOC(=O)c1nnn(Cc2ccc3ncc(Cl)cc3c2)c1C.Cc1c(C(=O)O)nnn1Cc1ccc2ncc(Cl)cc2c1.Cc1nn(Cc2ccc3ncc(Cl)cc3c2)nc1C(=O)O.Cc1nnn(Cc2ccc3ncc(Cl)cc3c2)c1C(=O)O.[Li+].[OH-].
What is the InChIKey of lithium;1-[(3-chloroquinolin-6-yl)methyl]-5-methyltriazole-4-carboxylic acid;2-[(3-chloroquinolin-6-yl)methyl]-5-methyltriazole-4-carboxylic acid;3-[(3-chloroquinolin-6-yl)methyl]-5-methyltriazole-4-carboxylic acid;ethyl 1-[(3-chloroquinolin-6-yl)methyl]-5-methyltriazole-4-carboxylate;ethyl 2-[(3-chloroquinolin-6-yl)methyl]-5-methyltriazole-4-carboxylate;ethyl 3-[(3-chloroquinolin-6-yl)methyl]-5-methyltriazole-4-carboxylate;hydroxide?
The InChIKey is KUSANVBVWYVHRF-UHFFFAOYSA-M. The full InChI is InChI=1S/3C16H15ClN4O2.3C14H11ClN4O2.Li.H2O/c1-3-23-16(22)15-10(2)21(20-19-15)9-11-4-5-14-12(6-11)7-13(17)8-18-14;1-3-23-16(22)15-10(2)19-20-21(15)9-11-4-5-14-12(6-11)7-13(17)8-18-14;1-3-23-16(22)15-10(2)19-21(20-15)9-11-4-5-14-12(6-11)7-13(17)8-18-14;1-8-13(14(20)21)17-18-19(8)7-9-2-3-12-10(4-9)5-11(15)6-16-12;1-8-13(14(20)21)19(18-17-8)7-9-2-3-12-10(4-9)5-11(15)6-16-12;1-8-13(14(20)21)18-19(17-8)7-9-2-3-12-10(4-9)5-11(15)6-16-12;;/h3*4-8H,3,9H2,1-2H3;3*2-6H,7H2,1H3,(H,20,21);;1H2/q;;;;;;+1;/p-1.
What are the key properties of lithium;1-[(3-chloroquinolin-6-yl)methyl]-5-methyltriazole-4-carboxylic acid;2-[(3-chloroquinolin-6-yl)methyl]-5-methyltriazole-4-carboxylic acid;3-[(3-chloroquinolin-6-yl)methyl]-5-methyltriazole-4-carboxylic acid;ethyl 1-[(3-chloroquinolin-6-yl)methyl]-5-methyltriazole-4-carboxylate;ethyl 2-[(3-chloroquinolin-6-yl)methyl]-5-methyltriazole-4-carboxylate;ethyl 3-[(3-chloroquinolin-6-yl)methyl]-5-methyltriazole-4-carboxylate;hydroxide?
lithium;1-[(3-chloroquinolin-6-yl)methyl]-5-methyltriazole-4-carboxylic acid;2-[(3-chloroquinolin-6-yl)methyl]-5-methyltriazole-4-carboxylic acid;3-[(3-chloroquinolin-6-yl)methyl]-5-methyltriazole-4-carboxylic acid;ethyl 1-[(3-chloroquinolin-6-yl)methyl]-5-methyltriazole-4-carboxylate;ethyl 2-[(3-chloroquinolin-6-yl)methyl]-5-methyltriazole-4-carboxylate;ethyl 3-[(3-chloroquinolin-6-yl)methyl]-5-methyltriazole-4-carboxylate;hydroxide has a molecular weight of 1924.44 g/mol, XLogP of 13.47, 21 rotatable bonds, 3 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;1-[(3-chloroquinolin-6-yl)methyl]-5-methyltriazole-4-carboxylic acid;2-[(3-chloroquinolin-6-yl)methyl]-5-methyltriazole-4-carboxylic acid;3-[(3-chloroquinolin-6-yl)methyl]-5-methyltriazole-4-carboxylic acid;ethyl 1-[(3-chloroquinolin-6-yl)methyl]-5-methyltriazole-4-carboxylate;ethyl 2-[(3-chloroquinolin-6-yl)methyl]-5-methyltriazole-4-carboxylate;ethyl 3-[(3-chloroquinolin-6-yl)methyl]-5-methyltriazole-4-carboxylate;hydroxide is sourced from PubChem (CID 159246133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).