3-tert-butylaniline;4-tert-butylaniline;3-tert-butylbenzamide;1-tert-butyl-2-chloro-4-ethylbenzene;4-tert-butyl-2-chloro-1-methylbenzene;(4-tert-butyl-3-chlorophenyl)methanamine;5-tert-butylisoquinolin-1-amine;6-tert-butylisoquinoline;(3-tert-butyl-4-methoxyphenyl)methanamine;7-tert-butyl-2-methylquinazolin-4-amine;1-tert-butyl-3-methylsulfanylbenzene;2-tert-butylnaphthalene;(3-tert-butylphenyl)methanamine;5-(4-tert-butylphenyl)-1,3-oxazole;6-tert-butylquinazoline-2,4-diamine;7-tert-butyl-1,2,3,4-tetrahydroisoquinoline

C190H259Cl3N18O3S — CID 162215387

IUPAC3-tert-butylaniline;4-tert-butylaniline;3-tert-butylbenzamide;1-tert-butyl-2-chloro-4-ethylbenzene;4-tert-butyl-2-chloro-1-methylbenzene;(4-tert-butyl-3-chlorophenyl)methanamine;5-tert-butylisoquinolin-1-amine;6-tert-butylisoquinoline;(3-tert-butyl-4-methoxyphenyl)methanamine;7-tert-butyl-2-methylquinazolin-4-amine;1-tert-butyl-3-methylsulfanylbenzene;2-tert-butylnaphthalene;(3-tert-butylphenyl)methanamine;5-(4-tert-butylphenyl)-1,3-oxazole;6-tert-butylquinazoline-2,4-diamine;7-tert-butyl-1,2,3,4-tetrahydroisoquinoline
SMILESCC(C)(C)c1ccc(-c2cnco2)cc1.CC(C)(C)c1ccc(CN)cc1Cl.CC(C)(C)c1ccc(N)cc1.CC(C)(C)c1ccc2c(c1)CNCC2.CC(C)(C)c1ccc2ccccc2c1.CC(C)(C)c1ccc2cnccc2c1.CC(C)(C)c1ccc2nc(N)nc(N)c2c1.CC(C)(C)c1cccc(C(N)=O)c1.CC(C)(C)c1cccc(CN)c1.CC(C)(C)c1cccc(N)c1.CC(C)(C)c1cccc2c(N)nccc12.CCc1ccc(C(C)(C)C)c(Cl)c1.COc1ccc(CN)cc1C(C)(C)C.CSc1cccc(C(C)(C)C)c1.Cc1ccc(C(C)(C)C)cc1Cl.Cc1nc(N)c2ccc(C(C)(C)C)cc2n1
InChIInChI=1S/C14H16.C13H17N3.C13H16N2.C13H15NO.C13H15N.C13H19N.C12H17Cl.C12H16N4.C12H19NO.C11H16ClN.C11H15Cl.C11H15NO.C11H17N.C11H16S.2C10H15N/c1-14(2,3)13-9-8-11-6-4-5-7-12(11)10-13;1-8-15-11-7-9(13(2,3)4)5-6-10(11)12(14)16-8;1-13(2,3)11-6-4-5-10-9(11)7-8-15-12(10)14;1-13(2,3)11-6-4-10(5-7-11)12-8-14-9-15-12;1-13(2,3)12-5-4-11-9-14-7-6-10(11)8-12;1-13(2,3)12-5-4-10-6-7-14-9-11(10)8-12;1-5-9-6-7-10(11(13)8-9)12(2,3)4;1-12(2,3)7-4-5-9-8(6-7)10(13)16-11(14)15-9;1-12(2,3)10-7-9(8-13)5-6-11(10)14-4;1-11(2,3)9-5-4-8(7-13)6-10(9)12;1-8-5-6-9(7-10(8)12)11(2,3)4;1-11(2,3)9-6-4-5-8(7-9)10(12)13;1-11(2,3)10-6-4-5-9(7-10)8-12;1-11(2,3)9-6-5-7-10(8-9)12-4;1-10(2,3)8-4-6-9(11)7-5-8;1-10(2,3)8-5-4-6-9(11)7-8/h4-10H,1-3H3;5-7H,1-4H3,(H2,14,15,16);4-8H,1-3H3,(H2,14,15);4-9H,1-3H3;4-9H,1-3H3;4-5,8,14H,6-7,9H2,1-3H3;6-8H,5H2,1-4H3;4-6H,1-3H3,(H4,13,14,15,16);5-7H,8,13H2,1-4H3;4-6H,7,13H2,1-3H3;5-7H,1-4H3;4-7H,1-3H3,(H2,12,13);4-7H,8,12H2,1-3H3;5-8H,1-4H3;2*4-7H,11H2,1-3H3
InChIKeyZTJVKGJXUPACLQ-UHFFFAOYSA-N
MW2981.71 g/mol
LogP49.02
Rot. Bonds8

About 3-tert-butylaniline;4-tert-butylaniline;3-tert-butylbenzamide;1-tert-butyl-2-chloro-4-ethylbenzene;4-tert-butyl-2-chloro-1-methylbenzene;(4-tert-butyl-3-chlorophenyl)methanamine;5-tert-butylisoquinolin-1-amine;6-tert-butylisoquinoline;(3-tert-butyl-4-methoxyphenyl)methanamine;7-tert-butyl-2-methylquinazolin-4-amine;1-tert-butyl-3-methylsulfanylbenzene;2-tert-butylnaphthalene;(3-tert-butylphenyl)methanamine;5-(4-tert-butylphenyl)-1,3-oxazole;6-tert-butylquinazoline-2,4-diamine;7-tert-butyl-1,2,3,4-tetrahydroisoquinoline

3-tert-butylaniline;4-tert-butylaniline;3-tert-butylbenzamide;1-tert-butyl-2-chloro-4-ethylbenzene;4-tert-butyl-2-chloro-1-methylbenzene;(4-tert-butyl-3-chlorophenyl)methanamine;5-tert-butylisoquinolin-1-amine;6-tert-butylisoquinoline;(3-tert-butyl-4-methoxyphenyl)methanamine;7-tert-butyl-2-methylquinazolin-4-amine;1-tert-butyl-3-methylsulfanylbenzene;2-tert-butylnaphthalene;(3-tert-butylphenyl)methanamine;5-(4-tert-butylphenyl)-1,3-oxazole;6-tert-butylquinazoline-2,4-diamine;7-tert-butyl-1,2,3,4-tetrahydroisoquinoline (PubChem CID 162215387) has the molecular formula C190H259Cl3N18O3S and a molecular weight of 2981.71 g/mol. Its IUPAC name is 3-tert-butylaniline;4-tert-butylaniline;3-tert-butylbenzamide;1-tert-butyl-2-chloro-4-ethylbenzene;4-tert-butyl-2-chloro-1-methylbenzene;(4-tert-butyl-3-chlorophenyl)methanamine;5-tert-butylisoquinolin-1-amine;6-tert-butylisoquinoline;(3-tert-butyl-4-methoxyphenyl)methanamine;7-tert-butyl-2-methylquinazolin-4-amine;1-tert-butyl-3-methylsulfanylbenzene;2-tert-butylnaphthalene;(3-tert-butylphenyl)methanamine;5-(4-tert-butylphenyl)-1,3-oxazole;6-tert-butylquinazoline-2,4-diamine;7-tert-butyl-1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

Compound Name3-tert-butylaniline;4-tert-butylaniline;3-tert-butylbenzamide;1-tert-butyl-2-chloro-4-ethylbenzene;4-tert-butyl-2-chloro-1-methylbenzene;(4-tert-butyl-3-chlorophenyl)methanamine;5-tert-butylisoquinolin-1-amine;6-tert-butylisoquinoline;(3-tert-butyl-4-methoxyphenyl)methanamine;7-tert-butyl-2-methylquinazolin-4-amine;1-tert-butyl-3-methylsulfanylbenzene;2-tert-butylnaphthalene;(3-tert-butylphenyl)methanamine;5-(4-tert-butylphenyl)-1,3-oxazole;6-tert-butylquinazoline-2,4-diamine;7-tert-butyl-1,2,3,4-tetrahydroisoquinoline
PubChem CID162215387
Molecular FormulaC190H259Cl3N18O3S
Molecular Weight2981.71 g/mol
Exact Mass2977.95
IUPAC Name3-tert-butylaniline;4-tert-butylaniline;3-tert-butylbenzamide;1-tert-butyl-2-chloro-4-ethylbenzene;4-tert-butyl-2-chloro-1-methylbenzene;(4-tert-butyl-3-chlorophenyl)methanamine;5-tert-butylisoquinolin-1-amine;6-tert-butylisoquinoline;(3-tert-butyl-4-methoxyphenyl)methanamine;7-tert-butyl-2-methylquinazolin-4-amine;1-tert-butyl-3-methylsulfanylbenzene;2-tert-butylnaphthalene;(3-tert-butylphenyl)methanamine;5-(4-tert-butylphenyl)-1,3-oxazole;6-tert-butylquinazoline-2,4-diamine;7-tert-butyl-1,2,3,4-tetrahydroisoquinoline
SMILESCC(C)(C)c1ccc(-c2cnco2)cc1.CC(C)(C)c1ccc(CN)cc1Cl.CC(C)(C)c1ccc(N)cc1.CC(C)(C)c1ccc2c(c1)CNCC2.CC(C)(C)c1ccc2ccccc2c1.CC(C)(C)c1ccc2cnccc2c1.CC(C)(C)c1ccc2nc(N)nc(N)c2c1.CC(C)(C)c1cccc(C(N)=O)c1.CC(C)(C)c1cccc(CN)c1.CC(C)(C)c1cccc(N)c1.CC(C)(C)c1cccc2c(N)nccc12.CCc1ccc(C(C)(C)C)c(Cl)c1.COc1ccc(CN)cc1C(C)(C)C.CSc1cccc(C(C)(C)C)c1.Cc1ccc(C(C)(C)C)cc1Cl.Cc1nc(N)c2ccc(C(C)(C)C)cc2n1
InChIInChI=1S/C14H16.C13H17N3.C13H16N2.C13H15NO.C13H15N.C13H19N.C12H17Cl.C12H16N4.C12H19NO.C11H16ClN.C11H15Cl.C11H15NO.C11H17N.C11H16S.2C10H15N/c1-14(2,3)13-9-8-11-6-4-5-7-12(11)10-13;1-8-15-11-7-9(13(2,3)4)5-6-10(11)12(14)16-8;1-13(2,3)11-6-4-5-10-9(11)7-8-15-12(10)14;1-13(2,3)11-6-4-10(5-7-11)12-8-14-9-15-12;1-13(2,3)12-5-4-11-9-14-7-6-10(11)8-12;1-13(2,3)12-5-4-10-6-7-14-9-11(10)8-12;1-5-9-6-7-10(11(13)8-9)12(2,3)4;1-12(2,3)7-4-5-9-8(6-7)10(13)16-11(14)15-9;1-12(2,3)10-7-9(8-13)5-6-11(10)14-4;1-11(2,3)9-5-4-8(7-13)6-10(9)12;1-8-5-6-9(7-10(8)12)11(2,3)4;1-11(2,3)9-6-4-5-8(7-9)10(12)13;1-11(2,3)10-6-4-5-9(7-10)8-12;1-11(2,3)9-6-5-7-10(8-9)12-4;1-10(2,3)8-4-6-9(11)7-5-8;1-10(2,3)8-5-4-6-9(11)7-8/h4-10H,1-3H3;5-7H,1-4H3,(H2,14,15,16);4-8H,1-3H3,(H2,14,15);4-9H,1-3H3;4-9H,1-3H3;4-5,8,14H,6-7,9H2,1-3H3;6-8H,5H2,1-4H3;4-6H,1-3H3,(H4,13,14,15,16);5-7H,8,13H2,1-4H3;4-6H,7,13H2,1-3H3;5-7H,1-4H3;4-7H,1-3H3,(H2,12,13);4-7H,8,12H2,1-3H3;5-8H,1-4H3;2*4-7H,11H2,1-3H3
InChIKeyZTJVKGJXUPACLQ-UHFFFAOYSA-N
XLogP49.02
TPSA401.90 Ų
H-Bond Donors11
H-Bond Acceptors21
Rotatable Bonds8
Heavy Atoms215
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002981.71
LogP ≤ 549.02
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze 3-tert-butylaniline;4-tert-butylaniline;3-tert-butylbenzamide;1-tert-butyl-2-chloro-4-ethylbenzene;4-tert-butyl-2-chloro-1-methylbenzene;(4-tert-butyl-3-chlorophenyl)methanamine;5-tert-butylisoquinolin-1-amine;6-tert-butylisoquinoline;(3-tert-butyl-4-methoxyphenyl)methanamine;7-tert-butyl-2-methylquinazolin-4-amine;1-tert-butyl-3-methylsulfanylbenzene;2-tert-butylnaphthalene;(3-tert-butylphenyl)methanamine;5-(4-tert-butylphenyl)-1,3-oxazole;6-tert-butylquinazoline-2,4-diamine;7-tert-butyl-1,2,3,4-tetrahydroisoquinoline with MolForge

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Launch Full Analysis

Related Compounds

1-Tert-butyl-2-chloro-4-ethylbenzene;tert-butylcyclohexane;(4-tert-butylcyclohexyl)methanamine;(3-tert-butyl-4-methoxyphenyl)methanamine;(3-tert-butyl-4-methylphenyl)methanamine;1-(4-tert-butylphenyl)ethanone;5-(4-tert-butylphenyl)-1,3-oxazole;3-tert-butylpiperidine;4-tert-butylpiperidine;(1-tert-butylpiperidin-3-yl)methanamine;1-tert-butyl-4-propylbenzene;3-tert-butylpyridin-2-amine;5-tert-butylpyridin-2-amine;bis(6-tert-butylpyridin-2-amine);5-tert-butylpyrimidine-2,4-diamine;4-tert-butyl-1,3-thiazol-2-amine;5-tert-butylthiophene-2-carboxamide
CID 162192224

Frequently Asked Questions

What is the IUPAC name of 3-tert-butylaniline;4-tert-butylaniline;3-tert-butylbenzamide;1-tert-butyl-2-chloro-4-ethylbenzene;4-tert-butyl-2-chloro-1-methylbenzene;(4-tert-butyl-3-chlorophenyl)methanamine;5-tert-butylisoquinolin-1-amine;6-tert-butylisoquinoline;(3-tert-butyl-4-methoxyphenyl)methanamine;7-tert-butyl-2-methylquinazolin-4-amine;1-tert-butyl-3-methylsulfanylbenzene;2-tert-butylnaphthalene;(3-tert-butylphenyl)methanamine;5-(4-tert-butylphenyl)-1,3-oxazole;6-tert-butylquinazoline-2,4-diamine;7-tert-butyl-1,2,3,4-tetrahydroisoquinoline?
The IUPAC name of 3-tert-butylaniline;4-tert-butylaniline;3-tert-butylbenzamide;1-tert-butyl-2-chloro-4-ethylbenzene;4-tert-butyl-2-chloro-1-methylbenzene;(4-tert-butyl-3-chlorophenyl)methanamine;5-tert-butylisoquinolin-1-amine;6-tert-butylisoquinoline;(3-tert-butyl-4-methoxyphenyl)methanamine;7-tert-butyl-2-methylquinazolin-4-amine;1-tert-butyl-3-methylsulfanylbenzene;2-tert-butylnaphthalene;(3-tert-butylphenyl)methanamine;5-(4-tert-butylphenyl)-1,3-oxazole;6-tert-butylquinazoline-2,4-diamine;7-tert-butyl-1,2,3,4-tetrahydroisoquinoline (CID 162215387) is 3-tert-butylaniline;4-tert-butylaniline;3-tert-butylbenzamide;1-tert-butyl-2-chloro-4-ethylbenzene;4-tert-butyl-2-chloro-1-methylbenzene;(4-tert-butyl-3-chlorophenyl)methanamine;5-tert-butylisoquinolin-1-amine;6-tert-butylisoquinoline;(3-tert-butyl-4-methoxyphenyl)methanamine;7-tert-butyl-2-methylquinazolin-4-amine;1-tert-butyl-3-methylsulfanylbenzene;2-tert-butylnaphthalene;(3-tert-butylphenyl)methanamine;5-(4-tert-butylphenyl)-1,3-oxazole;6-tert-butylquinazoline-2,4-diamine;7-tert-butyl-1,2,3,4-tetrahydroisoquinoline.
What is the SMILES notation for 3-tert-butylaniline;4-tert-butylaniline;3-tert-butylbenzamide;1-tert-butyl-2-chloro-4-ethylbenzene;4-tert-butyl-2-chloro-1-methylbenzene;(4-tert-butyl-3-chlorophenyl)methanamine;5-tert-butylisoquinolin-1-amine;6-tert-butylisoquinoline;(3-tert-butyl-4-methoxyphenyl)methanamine;7-tert-butyl-2-methylquinazolin-4-amine;1-tert-butyl-3-methylsulfanylbenzene;2-tert-butylnaphthalene;(3-tert-butylphenyl)methanamine;5-(4-tert-butylphenyl)-1,3-oxazole;6-tert-butylquinazoline-2,4-diamine;7-tert-butyl-1,2,3,4-tetrahydroisoquinoline?
The canonical SMILES for 3-tert-butylaniline;4-tert-butylaniline;3-tert-butylbenzamide;1-tert-butyl-2-chloro-4-ethylbenzene;4-tert-butyl-2-chloro-1-methylbenzene;(4-tert-butyl-3-chlorophenyl)methanamine;5-tert-butylisoquinolin-1-amine;6-tert-butylisoquinoline;(3-tert-butyl-4-methoxyphenyl)methanamine;7-tert-butyl-2-methylquinazolin-4-amine;1-tert-butyl-3-methylsulfanylbenzene;2-tert-butylnaphthalene;(3-tert-butylphenyl)methanamine;5-(4-tert-butylphenyl)-1,3-oxazole;6-tert-butylquinazoline-2,4-diamine;7-tert-butyl-1,2,3,4-tetrahydroisoquinoline is CC(C)(C)c1ccc(-c2cnco2)cc1.CC(C)(C)c1ccc(CN)cc1Cl.CC(C)(C)c1ccc(N)cc1.CC(C)(C)c1ccc2c(c1)CNCC2.CC(C)(C)c1ccc2ccccc2c1.CC(C)(C)c1ccc2cnccc2c1.CC(C)(C)c1ccc2nc(N)nc(N)c2c1.CC(C)(C)c1cccc(C(N)=O)c1.CC(C)(C)c1cccc(CN)c1.CC(C)(C)c1cccc(N)c1.CC(C)(C)c1cccc2c(N)nccc12.CCc1ccc(C(C)(C)C)c(Cl)c1.COc1ccc(CN)cc1C(C)(C)C.CSc1cccc(C(C)(C)C)c1.Cc1ccc(C(C)(C)C)cc1Cl.Cc1nc(N)c2ccc(C(C)(C)C)cc2n1.
What is the InChIKey of 3-tert-butylaniline;4-tert-butylaniline;3-tert-butylbenzamide;1-tert-butyl-2-chloro-4-ethylbenzene;4-tert-butyl-2-chloro-1-methylbenzene;(4-tert-butyl-3-chlorophenyl)methanamine;5-tert-butylisoquinolin-1-amine;6-tert-butylisoquinoline;(3-tert-butyl-4-methoxyphenyl)methanamine;7-tert-butyl-2-methylquinazolin-4-amine;1-tert-butyl-3-methylsulfanylbenzene;2-tert-butylnaphthalene;(3-tert-butylphenyl)methanamine;5-(4-tert-butylphenyl)-1,3-oxazole;6-tert-butylquinazoline-2,4-diamine;7-tert-butyl-1,2,3,4-tetrahydroisoquinoline?
The InChIKey is ZTJVKGJXUPACLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16.C13H17N3.C13H16N2.C13H15NO.C13H15N.C13H19N.C12H17Cl.C12H16N4.C12H19NO.C11H16ClN.C11H15Cl.C11H15NO.C11H17N.C11H16S.2C10H15N/c1-14(2,3)13-9-8-11-6-4-5-7-12(11)10-13;1-8-15-11-7-9(13(2,3)4)5-6-10(11)12(14)16-8;1-13(2,3)11-6-4-5-10-9(11)7-8-15-12(10)14;1-13(2,3)11-6-4-10(5-7-11)12-8-14-9-15-12;1-13(2,3)12-5-4-11-9-14-7-6-10(11)8-12;1-13(2,3)12-5-4-10-6-7-14-9-11(10)8-12;1-5-9-6-7-10(11(13)8-9)12(2,3)4;1-12(2,3)7-4-5-9-8(6-7)10(13)16-11(14)15-9;1-12(2,3)10-7-9(8-13)5-6-11(10)14-4;1-11(2,3)9-5-4-8(7-13)6-10(9)12;1-8-5-6-9(7-10(8)12)11(2,3)4;1-11(2,3)9-6-4-5-8(7-9)10(12)13;1-11(2,3)10-6-4-5-9(7-10)8-12;1-11(2,3)9-6-5-7-10(8-9)12-4;1-10(2,3)8-4-6-9(11)7-5-8;1-10(2,3)8-5-4-6-9(11)7-8/h4-10H,1-3H3;5-7H,1-4H3,(H2,14,15,16);4-8H,1-3H3,(H2,14,15);4-9H,1-3H3;4-9H,1-3H3;4-5,8,14H,6-7,9H2,1-3H3;6-8H,5H2,1-4H3;4-6H,1-3H3,(H4,13,14,15,16);5-7H,8,13H2,1-4H3;4-6H,7,13H2,1-3H3;5-7H,1-4H3;4-7H,1-3H3,(H2,12,13);4-7H,8,12H2,1-3H3;5-8H,1-4H3;2*4-7H,11H2,1-3H3.
What are the key properties of 3-tert-butylaniline;4-tert-butylaniline;3-tert-butylbenzamide;1-tert-butyl-2-chloro-4-ethylbenzene;4-tert-butyl-2-chloro-1-methylbenzene;(4-tert-butyl-3-chlorophenyl)methanamine;5-tert-butylisoquinolin-1-amine;6-tert-butylisoquinoline;(3-tert-butyl-4-methoxyphenyl)methanamine;7-tert-butyl-2-methylquinazolin-4-amine;1-tert-butyl-3-methylsulfanylbenzene;2-tert-butylnaphthalene;(3-tert-butylphenyl)methanamine;5-(4-tert-butylphenyl)-1,3-oxazole;6-tert-butylquinazoline-2,4-diamine;7-tert-butyl-1,2,3,4-tetrahydroisoquinoline?
3-tert-butylaniline;4-tert-butylaniline;3-tert-butylbenzamide;1-tert-butyl-2-chloro-4-ethylbenzene;4-tert-butyl-2-chloro-1-methylbenzene;(4-tert-butyl-3-chlorophenyl)methanamine;5-tert-butylisoquinolin-1-amine;6-tert-butylisoquinoline;(3-tert-butyl-4-methoxyphenyl)methanamine;7-tert-butyl-2-methylquinazolin-4-amine;1-tert-butyl-3-methylsulfanylbenzene;2-tert-butylnaphthalene;(3-tert-butylphenyl)methanamine;5-(4-tert-butylphenyl)-1,3-oxazole;6-tert-butylquinazoline-2,4-diamine;7-tert-butyl-1,2,3,4-tetrahydroisoquinoline has a molecular weight of 2981.71 g/mol, XLogP of 49.02, 8 rotatable bonds, 11 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butylaniline;4-tert-butylaniline;3-tert-butylbenzamide;1-tert-butyl-2-chloro-4-ethylbenzene;4-tert-butyl-2-chloro-1-methylbenzene;(4-tert-butyl-3-chlorophenyl)methanamine;5-tert-butylisoquinolin-1-amine;6-tert-butylisoquinoline;(3-tert-butyl-4-methoxyphenyl)methanamine;7-tert-butyl-2-methylquinazolin-4-amine;1-tert-butyl-3-methylsulfanylbenzene;2-tert-butylnaphthalene;(3-tert-butylphenyl)methanamine;5-(4-tert-butylphenyl)-1,3-oxazole;6-tert-butylquinazoline-2,4-diamine;7-tert-butyl-1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 162215387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).