1-(4-chlorophenyl)-3-(4-pyrazolo[1,5-a]pyrimidin-7-ylcyclohexyl)butan-1-one;bis((3S)-1-(4-chlorophenyl)-3-(4-pyrazolo[1,5-a]pyrimidin-7-ylcyclohexyl)butan-1-one);bis((3R)-1-(4-chlorophenyl)-3-(4-pyrazolo[1,5-a]pyrimidin-7-ylcyclohexyl)butan-1-one)

C110H120Cl5N15O5 — CID 157170940

IUPAC1-(4-chlorophenyl)-3-(4-pyrazolo[1,5-a]pyrimidin-7-ylcyclohexyl)butan-1-one;bis((3S)-1-(4-chlorophenyl)-3-(4-pyrazolo[1,5-a]pyrimidin-7-ylcyclohexyl)butan-1-one);bis((3R)-1-(4-chlorophenyl)-3-(4-pyrazolo[1,5-a]pyrimidin-7-ylcyclohexyl)butan-1-one)
SMILESCC(CC(=O)c1ccc(Cl)cc1)C1CCC(c2ccnc3ccnn23)CC1.C[C@@H](CC(=O)c1ccc(Cl)cc1)C1CCC(c2ccnc3ccnn23)CC1.C[C@@H](CC(=O)c1ccc(Cl)cc1)C1CCC(c2ccnc3ccnn23)CC1.C[C@H](CC(=O)c1ccc(Cl)cc1)C1CCC(c2ccnc3ccnn23)CC1.C[C@H](CC(=O)c1ccc(Cl)cc1)C1CCC(c2ccnc3ccnn23)CC1
InChIInChI=1S/5C22H24ClN3O/c5*1-15(14-21(27)18-6-8-19(23)9-7-18)16-2-4-17(5-3-16)20-10-12-24-22-11-13-25-26(20)22/h5*6-13,15-17H,2-5,14H2,1H3/t4*15-,16?,17?;/m1100./s1
InChIKeyANLMIUGKMBBQPV-CYSNORCMSA-N
MW1909.53 g/mol
LogP27.83
Rot. Bonds25

About 1-(4-chlorophenyl)-3-(4-pyrazolo[1,5-a]pyrimidin-7-ylcyclohexyl)butan-1-one;bis((3S)-1-(4-chlorophenyl)-3-(4-pyrazolo[1,5-a]pyrimidin-7-ylcyclohexyl)butan-1-one);bis((3R)-1-(4-chlorophenyl)-3-(4-pyrazolo[1,5-a]pyrimidin-7-ylcyclohexyl)butan-1-one)

1-(4-chlorophenyl)-3-(4-pyrazolo[1,5-a]pyrimidin-7-ylcyclohexyl)butan-1-one;bis((3S)-1-(4-chlorophenyl)-3-(4-pyrazolo[1,5-a]pyrimidin-7-ylcyclohexyl)butan-1-one);bis((3R)-1-(4-chlorophenyl)-3-(4-pyrazolo[1,5-a]pyrimidin-7-ylcyclohexyl)butan-1-one) (PubChem CID 157170940) has the molecular formula C110H120Cl5N15O5 and a molecular weight of 1909.53 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-(4-pyrazolo[1,5-a]pyrimidin-7-ylcyclohexyl)butan-1-one;bis((3S)-1-(4-chlorophenyl)-3-(4-pyrazolo[1,5-a]pyrimidin-7-ylcyclohexyl)butan-1-one);bis((3R)-1-(4-chlorophenyl)-3-(4-pyrazolo[1,5-a]pyrimidin-7-ylcyclohexyl)butan-1-one).

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-(4-pyrazolo[1,5-a]pyrimidin-7-ylcyclohexyl)butan-1-one;bis((3S)-1-(4-chlorophenyl)-3-(4-pyrazolo[1,5-a]pyrimidin-7-ylcyclohexyl)butan-1-one);bis((3R)-1-(4-chlorophenyl)-3-(4-pyrazolo[1,5-a]pyrimidin-7-ylcyclohexyl)butan-1-one)
PubChem CID157170940
Molecular FormulaC110H120Cl5N15O5
Molecular Weight1909.53 g/mol
Exact Mass1905.80
IUPAC Name1-(4-chlorophenyl)-3-(4-pyrazolo[1,5-a]pyrimidin-7-ylcyclohexyl)butan-1-one;bis((3S)-1-(4-chlorophenyl)-3-(4-pyrazolo[1,5-a]pyrimidin-7-ylcyclohexyl)butan-1-one);bis((3R)-1-(4-chlorophenyl)-3-(4-pyrazolo[1,5-a]pyrimidin-7-ylcyclohexyl)butan-1-one)
SMILESCC(CC(=O)c1ccc(Cl)cc1)C1CCC(c2ccnc3ccnn23)CC1.C[C@@H](CC(=O)c1ccc(Cl)cc1)C1CCC(c2ccnc3ccnn23)CC1.C[C@@H](CC(=O)c1ccc(Cl)cc1)C1CCC(c2ccnc3ccnn23)CC1.C[C@H](CC(=O)c1ccc(Cl)cc1)C1CCC(c2ccnc3ccnn23)CC1.C[C@H](CC(=O)c1ccc(Cl)cc1)C1CCC(c2ccnc3ccnn23)CC1
InChIInChI=1S/5C22H24ClN3O/c5*1-15(14-21(27)18-6-8-19(23)9-7-18)16-2-4-17(5-3-16)20-10-12-24-22-11-13-25-26(20)22/h5*6-13,15-17H,2-5,14H2,1H3/t4*15-,16?,17?;/m1100./s1
InChIKeyANLMIUGKMBBQPV-CYSNORCMSA-N
XLogP27.83
TPSA236.30 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds25
Heavy Atoms135
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001909.53
LogP ≤ 527.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Analyze 1-(4-chlorophenyl)-3-(4-pyrazolo[1,5-a]pyrimidin-7-ylcyclohexyl)butan-1-one;bis((3S)-1-(4-chlorophenyl)-3-(4-pyrazolo[1,5-a]pyrimidin-7-ylcyclohexyl)butan-1-one);bis((3R)-1-(4-chlorophenyl)-3-(4-pyrazolo[1,5-a]pyrimidin-7-ylcyclohexyl)butan-1-one) with MolForge

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Related Compounds

4-chloro-N-(4-chlorophenyl)-3-cyclopropyl-1-phenylpyrazolo[3,4-b]pyridine-5-carboxamide;4-chloro-N-(4-chlorophenyl)-3-ethyl-1-phenylpyrazolo[3,4-b]pyridine-5-carboxamide;4-chloro-N-(4-chlorophenyl)-1-phenyl-3-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxamide;4-chloro-N-(4-chlorophenyl)-1-phenyl-3-(trifluoromethyl)pyrazolo[3,4-b]pyridine-5-carboxamide;4-chloro-3-ethyl-N-(4-methylphenyl)-1-phenylpyrazolo[3,4-b]pyridine-5-carboxamide;4-chloro-N-(4-methylphenyl)-1-phenyl-3-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxamide
CID 157189183
1-[1-(2,4-Dichlorophenyl)ethyl]-6-(3-ethyl-4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine;1-[1-(2,4-dichlorophenyl)ethyl]-3-methyl-6-(3-methyl-4-pyrrolidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine;1-[1-(2,4-dichlorophenyl)ethyl]-6-(3-methyl-4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine;1-[1-[1-(2,4-dichlorophenyl)ethyl]-6-(3-methyl-4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazin-3-yl]ethanone;1-[1-(2,4-dichlorophenyl)ethyl]-6-(3-methyl-4-piperidin-1-ylpiperidin-1-yl)-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazine
CID 157420143
4-chloro-N-(4-chlorophenyl)-1-(1-ethylpiperidin-4-yl)-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide;4-chloro-N-(4-chlorophenyl)-3-methyl-1-(1-propan-2-ylpiperidin-4-yl)pyrazolo[3,4-b]pyridine-5-carboxamide;4-chloro-1-(1-ethylpiperidin-4-yl)-3-methyl-N-(4-methylphenyl)pyrazolo[3,4-b]pyridine-5-carboxamide;4-chloro-3-methyl-N-(4-methylphenyl)-1-(1-propan-2-ylpiperidin-4-yl)pyrazolo[3,4-b]pyridine-5-carboxamide;4-chloro-3-methyl-1-(1-methylpiperidin-4-yl)-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide
CID 157559543
6-[4-(Azetidin-1-yl)-3-methylpiperidin-1-yl]-1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazine;1-[1-(2,4-dichlorophenyl)ethyl]-6-(3-ethyl-4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine;1-[1-(2,4-dichlorophenyl)ethyl]-3-methyl-6-(3-methyl-4-pyrrolidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine;1-[1-(2,4-dichlorophenyl)ethyl]-6-(3-methyl-4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine;1-[1-(2,4-dichlorophenyl)ethyl]-6-(3-methyl-4-piperidin-1-ylpiperidin-1-yl)-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazine;1-[1-[(2,4-dichlorophenyl)methyl]-6-(3-methyl-4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazin-3-yl]ethanone
CID 157712578
6-[4-(Azetidin-1-yl)-3-methylpiperidin-1-yl]-1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazine;1-[1-(2,4-dichlorophenyl)ethyl]-6-(3-ethyl-4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine;1-[1-(2,4-dichlorophenyl)ethyl]-3-methyl-6-(3-methyl-4-pyrrolidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine;1-[1-(2,4-dichlorophenyl)ethyl]-6-(3-methyl-4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine;1-[1-(2,4-dichlorophenyl)ethyl]-6-(3-methyl-4-piperidin-1-ylpiperidin-1-yl)-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazine;1-[1-[(2,4-dichlorophenyl)methyl]-6-(3-methyl-4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazin-3-yl]ethanone;methane
CID 157954621
1-(2-Chloro-6-methyl-4-pyridinyl)-3-[(1,3-dimethyl-4-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl)amino]propan-2-one;4-(2-chloro-6-methyl-4-pyridinyl)-1-(1,3-dimethyl-4-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl)butane-1,3-dione;1-(2-chloro-6-methyl-4-pyridinyl)-3-[(1,3-dimethyl-4-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl)-methylamino]propan-2-one;1-(2-chloro-6-methyl-4-pyridinyl)-3-[(1,4-dimethyl-3-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl)-methylamino]propan-2-one;1-(2-chloro-6-methyl-4-pyridinyl)-3-[[1,3-dimethyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]amino]propan-2-one;1-(2-chloro-6-methyl-4-pyridinyl)-3-[[1,3-dimethyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]-methylamino]propan-2-one
CID 158883394
7-[[4-(3-chloro-5-methylpyrazol-1-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-(5-chloro-3-methylpyrazol-1-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;5-methyl-1-[4-[[6-oxo-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]pyrazole-3-carbonitrile;5-methyl-2-[4-[[6-oxo-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]pyrazole-3-carbonitrile;7-[[4-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 158953961
1-[1-(2,4-Dichlorophenyl)ethyl]-6-(3-ethyl-4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine;1-[1-(2,4-dichlorophenyl)ethyl]-3-methyl-6-(3-methyl-4-pyrrolidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine;1-[1-(2,4-dichlorophenyl)ethyl]-6-(3-methyl-4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazine;1-[1-(2,4-dichlorophenyl)ethyl]-6-(3-methyl-4-piperidin-1-ylpiperidin-1-yl)-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazine;1-[1-[(2,4-dichlorophenyl)methyl]-6-(3-methyl-4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazin-3-yl]ethanone
CID 159645888
1-(2-Chloro-6-methyl-4-pyridinyl)-3-[[3-(dimethylamino)-1,4-dimethylpyrazolo[5,4-b]pyridin-6-yl]-methylamino]propan-2-one;4-(2-chloro-6-methyl-4-pyridinyl)-1-(1,3-dimethyl-4-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl)butane-1,3-dione;1-(2-chloro-6-methyl-4-pyridinyl)-3-[(1,3-dimethyl-4-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl)-ethylamino]propan-2-one;1-(2-chloro-6-methyl-4-pyridinyl)-3-[(1,3-dimethyl-4-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl)-methylamino]propan-2-one;1-(2-chloro-6-methyl-4-pyridinyl)-3-[[1,3-dimethyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]amino]propan-2-one;1-(2-chloro-6-methyl-4-pyridinyl)-3-[[1,3-dimethyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]-methylamino]propan-2-one
CID 160010273
4-chloro-N-(4-chlorophenyl)-3-methyl-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-b]pyridine-5-carboxamide;4-chloro-N-(4-ethynylphenyl)-3-methyl-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-b]pyridine-5-carboxamide;4-chloro-3-methyl-N-(4-methylphenyl)-1-(1-propan-2-ylpiperidin-4-yl)pyrazolo[3,4-b]pyridine-5-carboxamide;4-chloro-3-methyl-1-(1-methylpiperidin-4-yl)-N-(4-propan-2-ylphenyl)pyrazolo[3,4-b]pyridine-5-carboxamide;4-chloro-3-methyl-1-(1-methylpiperidin-4-yl)-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide
CID 160298592
1-(2-Chloro-6-methyl-4-pyridinyl)-3-[[3-(dimethylamino)-1,4-dimethylpyrazolo[5,4-b]pyridin-6-yl]-methylamino]propan-2-one;4-(2-chloro-6-methyl-4-pyridinyl)-1-(1,3-dimethyl-4-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl)butane-1,3-dione;1-(2-chloro-6-methyl-4-pyridinyl)-3-[(1,3-dimethyl-4-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl)-methylamino]propan-2-one;1-(2-chloro-6-methyl-4-pyridinyl)-3-[[1,3-dimethyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]amino]propan-2-one;1-(2-chloro-6-methyl-4-pyridinyl)-3-[[1,3-dimethyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]-methylamino]propan-2-one
CID 160869435
7-[[4-(3-chloro-5-methylpyrazol-1-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-(5-chloro-3-methylpyrazol-1-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;bis(7-[[4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one);methane;7-[[4-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 160887704

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-(4-pyrazolo[1,5-a]pyrimidin-7-ylcyclohexyl)butan-1-one;bis((3S)-1-(4-chlorophenyl)-3-(4-pyrazolo[1,5-a]pyrimidin-7-ylcyclohexyl)butan-1-one);bis((3R)-1-(4-chlorophenyl)-3-(4-pyrazolo[1,5-a]pyrimidin-7-ylcyclohexyl)butan-1-one)?
The IUPAC name of 1-(4-chlorophenyl)-3-(4-pyrazolo[1,5-a]pyrimidin-7-ylcyclohexyl)butan-1-one;bis((3S)-1-(4-chlorophenyl)-3-(4-pyrazolo[1,5-a]pyrimidin-7-ylcyclohexyl)butan-1-one);bis((3R)-1-(4-chlorophenyl)-3-(4-pyrazolo[1,5-a]pyrimidin-7-ylcyclohexyl)butan-1-one) (CID 157170940) is 1-(4-chlorophenyl)-3-(4-pyrazolo[1,5-a]pyrimidin-7-ylcyclohexyl)butan-1-one;bis((3S)-1-(4-chlorophenyl)-3-(4-pyrazolo[1,5-a]pyrimidin-7-ylcyclohexyl)butan-1-one);bis((3R)-1-(4-chlorophenyl)-3-(4-pyrazolo[1,5-a]pyrimidin-7-ylcyclohexyl)butan-1-one).
What is the SMILES notation for 1-(4-chlorophenyl)-3-(4-pyrazolo[1,5-a]pyrimidin-7-ylcyclohexyl)butan-1-one;bis((3S)-1-(4-chlorophenyl)-3-(4-pyrazolo[1,5-a]pyrimidin-7-ylcyclohexyl)butan-1-one);bis((3R)-1-(4-chlorophenyl)-3-(4-pyrazolo[1,5-a]pyrimidin-7-ylcyclohexyl)butan-1-one)?
The canonical SMILES for 1-(4-chlorophenyl)-3-(4-pyrazolo[1,5-a]pyrimidin-7-ylcyclohexyl)butan-1-one;bis((3S)-1-(4-chlorophenyl)-3-(4-pyrazolo[1,5-a]pyrimidin-7-ylcyclohexyl)butan-1-one);bis((3R)-1-(4-chlorophenyl)-3-(4-pyrazolo[1,5-a]pyrimidin-7-ylcyclohexyl)butan-1-one) is CC(CC(=O)c1ccc(Cl)cc1)C1CCC(c2ccnc3ccnn23)CC1.C[C@@H](CC(=O)c1ccc(Cl)cc1)C1CCC(c2ccnc3ccnn23)CC1.C[C@@H](CC(=O)c1ccc(Cl)cc1)C1CCC(c2ccnc3ccnn23)CC1.C[C@H](CC(=O)c1ccc(Cl)cc1)C1CCC(c2ccnc3ccnn23)CC1.C[C@H](CC(=O)c1ccc(Cl)cc1)C1CCC(c2ccnc3ccnn23)CC1.
What is the InChIKey of 1-(4-chlorophenyl)-3-(4-pyrazolo[1,5-a]pyrimidin-7-ylcyclohexyl)butan-1-one;bis((3S)-1-(4-chlorophenyl)-3-(4-pyrazolo[1,5-a]pyrimidin-7-ylcyclohexyl)butan-1-one);bis((3R)-1-(4-chlorophenyl)-3-(4-pyrazolo[1,5-a]pyrimidin-7-ylcyclohexyl)butan-1-one)?
The InChIKey is ANLMIUGKMBBQPV-CYSNORCMSA-N. The full InChI is InChI=1S/5C22H24ClN3O/c5*1-15(14-21(27)18-6-8-19(23)9-7-18)16-2-4-17(5-3-16)20-10-12-24-22-11-13-25-26(20)22/h5*6-13,15-17H,2-5,14H2,1H3/t4*15-,16?,17?;/m1100./s1.
What are the key properties of 1-(4-chlorophenyl)-3-(4-pyrazolo[1,5-a]pyrimidin-7-ylcyclohexyl)butan-1-one;bis((3S)-1-(4-chlorophenyl)-3-(4-pyrazolo[1,5-a]pyrimidin-7-ylcyclohexyl)butan-1-one);bis((3R)-1-(4-chlorophenyl)-3-(4-pyrazolo[1,5-a]pyrimidin-7-ylcyclohexyl)butan-1-one)?
1-(4-chlorophenyl)-3-(4-pyrazolo[1,5-a]pyrimidin-7-ylcyclohexyl)butan-1-one;bis((3S)-1-(4-chlorophenyl)-3-(4-pyrazolo[1,5-a]pyrimidin-7-ylcyclohexyl)butan-1-one);bis((3R)-1-(4-chlorophenyl)-3-(4-pyrazolo[1,5-a]pyrimidin-7-ylcyclohexyl)butan-1-one) has a molecular weight of 1909.53 g/mol, XLogP of 27.83, 25 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-(4-pyrazolo[1,5-a]pyrimidin-7-ylcyclohexyl)butan-1-one;bis((3S)-1-(4-chlorophenyl)-3-(4-pyrazolo[1,5-a]pyrimidin-7-ylcyclohexyl)butan-1-one);bis((3R)-1-(4-chlorophenyl)-3-(4-pyrazolo[1,5-a]pyrimidin-7-ylcyclohexyl)butan-1-one) is sourced from PubChem (CID 157170940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).