2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(naphthalen-2-ylamino)pyrimidine-5-carboxamide;2-(benzotriazol-1-yloxy)-4-(naphthalen-2-ylamino)pyrimidine-5-carboxylic acid;2-chloro-4-(naphthalen-2-ylamino)pyrimidine-5-carboxylic acid;ethyl 2-chloro-4-(naphthalen-2-ylamino)pyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate;methane

C90H104Cl4N20O10 — CID 157439400

IUPAC2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(naphthalen-2-ylamino)pyrimidine-5-carboxamide;2-(benzotriazol-1-yloxy)-4-(naphthalen-2-ylamino)pyrimidine-5-carboxylic acid;2-chloro-4-(naphthalen-2-ylamino)pyrimidine-5-carboxylic acid;ethyl 2-chloro-4-(naphthalen-2-ylamino)pyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate;methane
SMILESC.C.C.C.C.C.C.C.C.CCOC(=O)c1cnc(Cl)nc1Cl.CCOC(=O)c1cnc(Cl)nc1Nc1ccc2ccccc2c1.NC(=O)c1cnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1ccc2ccccc2c1.O=C(O)c1cnc(Cl)nc1Nc1ccc2ccccc2c1.O=C(O)c1cnc(On2nnc3ccccc32)nc1Nc1ccc2ccccc2c1
InChIInChI=1S/C21H14N6O3.C21H24N6O.C17H14ClN3O2.C15H10ClN3O2.C7H6Cl2N2O2.9CH4/c28-20(29)16-12-22-21(30-27-18-8-4-3-7-17(18)25-26-27)24-19(16)23-15-10-9-13-5-1-2-6-14(13)11-15;22-17-7-3-4-8-18(17)26-21-24-12-16(19(23)28)20(27-21)25-15-10-9-13-5-1-2-6-14(13)11-15;1-2-23-16(22)14-10-19-17(18)21-15(14)20-13-8-7-11-5-3-4-6-12(11)9-13;16-15-17-8-12(14(20)21)13(19-15)18-11-6-5-9-3-1-2-4-10(9)7-11;1-2-13-6(12)4-3-10-7(9)11-5(4)8;;;;;;;;;/h1-12H,(H,28,29)(H,22,23,24);1-2,5-6,9-12,17-18H,3-4,7-8,22H2,(H2,23,28)(H2,24,25,26,27);3-10H,2H2,1H3,(H,19,20,21);1-8H,(H,20,21)(H,17,18,19);3H,2H2,1H3;9*1H4/t;17-,18+;;;;;;;;;;;;/m.0............/s1
InChIKeyBRMIGGCMDZCKKG-ILQOHDEESA-N
MW1767.76 g/mol
LogP22.43
Rot. Bonds19

About 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(naphthalen-2-ylamino)pyrimidine-5-carboxamide;2-(benzotriazol-1-yloxy)-4-(naphthalen-2-ylamino)pyrimidine-5-carboxylic acid;2-chloro-4-(naphthalen-2-ylamino)pyrimidine-5-carboxylic acid;ethyl 2-chloro-4-(naphthalen-2-ylamino)pyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate;methane

2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(naphthalen-2-ylamino)pyrimidine-5-carboxamide;2-(benzotriazol-1-yloxy)-4-(naphthalen-2-ylamino)pyrimidine-5-carboxylic acid;2-chloro-4-(naphthalen-2-ylamino)pyrimidine-5-carboxylic acid;ethyl 2-chloro-4-(naphthalen-2-ylamino)pyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate;methane (PubChem CID 157439400) has the molecular formula C90H104Cl4N20O10 and a molecular weight of 1767.76 g/mol. Its IUPAC name is 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(naphthalen-2-ylamino)pyrimidine-5-carboxamide;2-(benzotriazol-1-yloxy)-4-(naphthalen-2-ylamino)pyrimidine-5-carboxylic acid;2-chloro-4-(naphthalen-2-ylamino)pyrimidine-5-carboxylic acid;ethyl 2-chloro-4-(naphthalen-2-ylamino)pyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate;methane.

Molecular Properties

Compound Name2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(naphthalen-2-ylamino)pyrimidine-5-carboxamide;2-(benzotriazol-1-yloxy)-4-(naphthalen-2-ylamino)pyrimidine-5-carboxylic acid;2-chloro-4-(naphthalen-2-ylamino)pyrimidine-5-carboxylic acid;ethyl 2-chloro-4-(naphthalen-2-ylamino)pyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate;methane
PubChem CID157439400
Molecular FormulaC90H104Cl4N20O10
Molecular Weight1767.76 g/mol
Exact Mass1764.70
IUPAC Name2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(naphthalen-2-ylamino)pyrimidine-5-carboxamide;2-(benzotriazol-1-yloxy)-4-(naphthalen-2-ylamino)pyrimidine-5-carboxylic acid;2-chloro-4-(naphthalen-2-ylamino)pyrimidine-5-carboxylic acid;ethyl 2-chloro-4-(naphthalen-2-ylamino)pyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate;methane
SMILESC.C.C.C.C.C.C.C.C.CCOC(=O)c1cnc(Cl)nc1Cl.CCOC(=O)c1cnc(Cl)nc1Nc1ccc2ccccc2c1.NC(=O)c1cnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1ccc2ccccc2c1.O=C(O)c1cnc(Cl)nc1Nc1ccc2ccccc2c1.O=C(O)c1cnc(On2nnc3ccccc32)nc1Nc1ccc2ccccc2c1
InChIInChI=1S/C21H14N6O3.C21H24N6O.C17H14ClN3O2.C15H10ClN3O2.C7H6Cl2N2O2.9CH4/c28-20(29)16-12-22-21(30-27-18-8-4-3-7-17(18)25-26-27)24-19(16)23-15-10-9-13-5-1-2-6-14(13)11-15;22-17-7-3-4-8-18(17)26-21-24-12-16(19(23)28)20(27-21)25-15-10-9-13-5-1-2-6-14(13)11-15;1-2-23-16(22)14-10-19-17(18)21-15(14)20-13-8-7-11-5-3-4-6-12(11)9-13;16-15-17-8-12(14(20)21)13(19-15)18-11-6-5-9-3-1-2-4-10(9)7-11;1-2-13-6(12)4-3-10-7(9)11-5(4)8;;;;;;;;;/h1-12H,(H,28,29)(H,22,23,24);1-2,5-6,9-12,17-18H,3-4,7-8,22H2,(H2,23,28)(H2,24,25,26,27);3-10H,2H2,1H3,(H,19,20,21);1-8H,(H,20,21)(H,17,18,19);3H,2H2,1H3;9*1H4/t;17-,18+;;;;;;;;;;;;/m.0............/s1
InChIKeyBRMIGGCMDZCKKG-ILQOHDEESA-N
XLogP22.43
TPSA425.30 Ų
H-Bond Donors9
H-Bond Acceptors27
Rotatable Bonds19
Heavy Atoms124
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001767.76
LogP ≤ 522.43
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1027

Analyze 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(naphthalen-2-ylamino)pyrimidine-5-carboxamide;2-(benzotriazol-1-yloxy)-4-(naphthalen-2-ylamino)pyrimidine-5-carboxylic acid;2-chloro-4-(naphthalen-2-ylamino)pyrimidine-5-carboxylic acid;ethyl 2-chloro-4-(naphthalen-2-ylamino)pyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate;methane with MolForge

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Related Compounds

2-[4-(4-acetylpiperazin-1-yl)anilino]-4-[4-(aminomethyl)piperidin-1-yl]pyrimidine-5-carboxamide;1-[4-(4-aminophenyl)piperazin-1-yl]ethanone;tert-butyl N-[[1-[2-(benzotriazol-1-yloxy)-5-carbamoylpyrimidin-4-yl]piperidin-4-yl]methyl]carbamate;tert-butyl N-(piperidin-4-ylmethyl)carbamate;2-chloro-4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]pyrimidine-5-carboxylic acid;ethyl 2-chloro-4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]pyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate
CID 157214881
lithium;(2R)-2-amino-3-methylbutanamide;bis(2-[[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-4-(3,5-dimethylanilino)pyrimidine-5-carboxamide);2-(benzotriazol-1-yloxy)-4-(3,5-dimethylanilino)pyrimidine-5-carboxamide;2-chloro-4-(3,5-dimethylanilino)pyrimidine-5-carboxylic acid;3,5-dimethylaniline;ethyl 2-chloro-4-(3,5-dimethylanilino)pyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate;hydroxide
CID 157339232
lithium;(2R)-2-amino-3-methylbutanamide;bis(2-[[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-4-(3,5-dimethylanilino)pyrimidine-5-carboxamide);2-(benzotriazol-1-yloxy)-4-(3,5-dimethylanilino)pyrimidine-5-carboxamide;2-chloro-4-(3,5-dimethylanilino)pyrimidine-5-carboxylic acid;3,5-dimethylaniline;ethyl 2-chloro-4-(3,5-dimethylanilino)pyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate;methane;hydroxide
CID 157460576
2-[4-(4-Acetylpiperazin-1-yl)anilino]-4-(piperidin-4-ylmethylamino)pyrimidine-5-carboxamide;1-[4-(4-aminophenyl)piperazin-1-yl]ethanone;tert-butyl 4-[[[2-[4-(4-acetylpiperazin-1-yl)anilino]-5-carbamoylpyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate;tert-butyl 4-[[[2-(benzotriazol-1-yloxy)-5-carbamoylpyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate;2-chloro-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methylamino]pyrimidine-5-carboxylic acid;ethyl 2-chloro-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methylamino]pyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate;methyl(oxo)borane;piperidin-1-id-4-ylmethanamine
CID 157592329
2-[4-(4-acetylpiperazin-1-yl)anilino]-4-(cyclobutylamino)pyrimidine-5-carboxamide;2-(benzotriazol-1-yloxy)-4-(cyclobutylamino)pyrimidine-5-carboxamide;2-chloro-4-(cyclobutylamino)pyrimidine-5-carboxylic acid;2,4-dioxo-1H-pyrimidine-5-carbonyl chloride;2,4-dioxo-1H-pyrimidine-5-carboxylic acid;ethyl 2-chloro-4-(cyclobutylamino)pyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate;ethyl 2,4-dioxo-1H-pyrimidine-5-carboxylate
CID 157854914
2-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-(quinolin-6-ylamino)pyrimidine-5-carboxamide;2-(benzotriazol-1-yloxy)-4-(quinolin-6-ylamino)pyrimidine-5-carboxamide;2-chloro-4-(quinolin-6-ylamino)pyrimidine-5-carboxylic acid;ethyl 2-chloro-4-(quinolin-6-ylamino)pyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate;quinolin-6-amine
CID 158447686
4-azidoaniline;4-(4-azidoanilino)-2-(benzotriazol-1-yloxy)pyrimidine-5-carboxamide;4-(4-azidoanilino)-2-chloropyrimidine-5-carboxylic acid;tert-butyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;tert-butyl N-[(1S,2R)-2-[[4-(4-azidoanilino)-5-carbamoylpyrimidin-2-yl]amino]cyclohexyl]carbamate;ethyl 4-(4-azidoanilino)-2-chloropyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate
CID 158513243
2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(quinolin-6-ylamino)pyrimidine-5-carboxamide;2-(benzotriazol-1-yloxy)-4-(quinolin-6-ylamino)pyrimidine-5-carboxamide;2-chloro-4-(quinolin-6-ylamino)pyrimidine-5-carboxylic acid;ethyl 2-chloro-4-(quinolin-6-ylamino)pyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate;quinolin-6-amine
CID 158573320
2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-[(aminomethylideneamino)methylideneamino]anilino]pyrimidine-5-carboxamide;4-[4-[(aminomethylideneamino)methylideneamino]anilino]-2-(benzotriazol-1-yloxy)pyrimidine-5-carboxamide;4-[4-[(aminomethylideneamino)methylideneamino]anilino]-2-chloropyrimidine-5-carboxylic acid;cis-(1R,2S)-cyclohexane-1,2-diamine;ethyl 4-[4-[(aminomethylideneamino)methylideneamino]anilino]-2-chloropyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate;4-(1,2,4-triazol-1-yl)aniline
CID 158639892
lithium;acetyl cyanide;2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[(1-methylindol-4-yl)amino]pyrimidine-5-carboxamide;2-(benzotriazol-1-yloxy)-4-[(1-methylindol-4-yl)amino]pyrimidine-5-carboxamide;tert-butyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;2-chloro-4-[(1-methylindol-4-yl)amino]pyrimidine-5-carboxylic acid;ethyl 2-chloro-4-[(1-methylindol-4-yl)amino]pyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate;methane;1-methylindol-4-amine;hydroxide
CID 158828237
2-[4-(4-Acetylpiperazin-1-yl)anilino]-4-(piperidin-3-ylmethylamino)pyrimidine-5-carboxamide;2-[3-(aminomethyl)piperidin-1-yl]-1-phenylethanone;1-[4-(4-aminophenyl)piperazin-1-yl]ethanone;benzyl 3-[[[2-[4-(4-acetylpiperazin-1-yl)anilino]-5-carbamoylpyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate;benzyl 3-[[[2-(benzotriazol-1-yloxy)-5-carbamoylpyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate;carbanide;2-chloro-4-[(1-phenylmethoxycarbonylpiperidin-3-yl)methylamino]pyrimidine-5-carboxylic acid;ethyl 2-chloro-4-[(1-phenylmethoxycarbonylpiperidin-3-yl)methylamino]pyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate;palladium
CID 158858503
2-[[(2S)-2-aminopropyl]amino]-4-(4-methylanilino)pyrimidine-5-carboxamide;2-chloro-4-(4-methylanilino)pyrimidine-5-carboxylic acid;deuterio(fluoro)methane;ethyl 2-chloro-4-(4-methylanilino)pyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate;methane;4-methylaniline;2-methyl-4-(4-methylanilino)pyrimidine-5-carboxamide;2-methylpropan-1-amine
CID 159045508

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(naphthalen-2-ylamino)pyrimidine-5-carboxamide;2-(benzotriazol-1-yloxy)-4-(naphthalen-2-ylamino)pyrimidine-5-carboxylic acid;2-chloro-4-(naphthalen-2-ylamino)pyrimidine-5-carboxylic acid;ethyl 2-chloro-4-(naphthalen-2-ylamino)pyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate;methane?
The IUPAC name of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(naphthalen-2-ylamino)pyrimidine-5-carboxamide;2-(benzotriazol-1-yloxy)-4-(naphthalen-2-ylamino)pyrimidine-5-carboxylic acid;2-chloro-4-(naphthalen-2-ylamino)pyrimidine-5-carboxylic acid;ethyl 2-chloro-4-(naphthalen-2-ylamino)pyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate;methane (CID 157439400) is 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(naphthalen-2-ylamino)pyrimidine-5-carboxamide;2-(benzotriazol-1-yloxy)-4-(naphthalen-2-ylamino)pyrimidine-5-carboxylic acid;2-chloro-4-(naphthalen-2-ylamino)pyrimidine-5-carboxylic acid;ethyl 2-chloro-4-(naphthalen-2-ylamino)pyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate;methane.
What is the SMILES notation for 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(naphthalen-2-ylamino)pyrimidine-5-carboxamide;2-(benzotriazol-1-yloxy)-4-(naphthalen-2-ylamino)pyrimidine-5-carboxylic acid;2-chloro-4-(naphthalen-2-ylamino)pyrimidine-5-carboxylic acid;ethyl 2-chloro-4-(naphthalen-2-ylamino)pyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate;methane?
The canonical SMILES for 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(naphthalen-2-ylamino)pyrimidine-5-carboxamide;2-(benzotriazol-1-yloxy)-4-(naphthalen-2-ylamino)pyrimidine-5-carboxylic acid;2-chloro-4-(naphthalen-2-ylamino)pyrimidine-5-carboxylic acid;ethyl 2-chloro-4-(naphthalen-2-ylamino)pyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate;methane is C.C.C.C.C.C.C.C.C.CCOC(=O)c1cnc(Cl)nc1Cl.CCOC(=O)c1cnc(Cl)nc1Nc1ccc2ccccc2c1.NC(=O)c1cnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1ccc2ccccc2c1.O=C(O)c1cnc(Cl)nc1Nc1ccc2ccccc2c1.O=C(O)c1cnc(On2nnc3ccccc32)nc1Nc1ccc2ccccc2c1.
What is the InChIKey of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(naphthalen-2-ylamino)pyrimidine-5-carboxamide;2-(benzotriazol-1-yloxy)-4-(naphthalen-2-ylamino)pyrimidine-5-carboxylic acid;2-chloro-4-(naphthalen-2-ylamino)pyrimidine-5-carboxylic acid;ethyl 2-chloro-4-(naphthalen-2-ylamino)pyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate;methane?
The InChIKey is BRMIGGCMDZCKKG-ILQOHDEESA-N. The full InChI is InChI=1S/C21H14N6O3.C21H24N6O.C17H14ClN3O2.C15H10ClN3O2.C7H6Cl2N2O2.9CH4/c28-20(29)16-12-22-21(30-27-18-8-4-3-7-17(18)25-26-27)24-19(16)23-15-10-9-13-5-1-2-6-14(13)11-15;22-17-7-3-4-8-18(17)26-21-24-12-16(19(23)28)20(27-21)25-15-10-9-13-5-1-2-6-14(13)11-15;1-2-23-16(22)14-10-19-17(18)21-15(14)20-13-8-7-11-5-3-4-6-12(11)9-13;16-15-17-8-12(14(20)21)13(19-15)18-11-6-5-9-3-1-2-4-10(9)7-11;1-2-13-6(12)4-3-10-7(9)11-5(4)8;;;;;;;;;/h1-12H,(H,28,29)(H,22,23,24);1-2,5-6,9-12,17-18H,3-4,7-8,22H2,(H2,23,28)(H2,24,25,26,27);3-10H,2H2,1H3,(H,19,20,21);1-8H,(H,20,21)(H,17,18,19);3H,2H2,1H3;9*1H4/t;17-,18+;;;;;;;;;;;;/m.0............/s1.
What are the key properties of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(naphthalen-2-ylamino)pyrimidine-5-carboxamide;2-(benzotriazol-1-yloxy)-4-(naphthalen-2-ylamino)pyrimidine-5-carboxylic acid;2-chloro-4-(naphthalen-2-ylamino)pyrimidine-5-carboxylic acid;ethyl 2-chloro-4-(naphthalen-2-ylamino)pyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate;methane?
2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(naphthalen-2-ylamino)pyrimidine-5-carboxamide;2-(benzotriazol-1-yloxy)-4-(naphthalen-2-ylamino)pyrimidine-5-carboxylic acid;2-chloro-4-(naphthalen-2-ylamino)pyrimidine-5-carboxylic acid;ethyl 2-chloro-4-(naphthalen-2-ylamino)pyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate;methane has a molecular weight of 1767.76 g/mol, XLogP of 22.43, 19 rotatable bonds, 9 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(naphthalen-2-ylamino)pyrimidine-5-carboxamide;2-(benzotriazol-1-yloxy)-4-(naphthalen-2-ylamino)pyrimidine-5-carboxylic acid;2-chloro-4-(naphthalen-2-ylamino)pyrimidine-5-carboxylic acid;ethyl 2-chloro-4-(naphthalen-2-ylamino)pyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate;methane is sourced from PubChem (CID 157439400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).