(5R,6S)-2-amino-5-(1-benzofuran-5-yl)-6-[4-(6-methoxy-2-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(5S,6S)-2-amino-6-(2,4-difluorophenyl)-3,6-dimethyl-5-(4-pyrrolidin-1-ylphenyl)-5H-pyrimidin-4-one;(5R,6S)-2-amino-6-(2,4-difluorophenyl)-3,6-dimethyl-5-(4-pyrrolidin-1-ylphenyl)-5H-pyrimidin-4-one;3-[5-[(4S,5S)-2-amino-1,4-dimethyl-5-[1-(2-methylphenyl)piperidin-4-yl]-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile

C97H101F4N17O6S2 — CID 157462146

IUPAC(5R,6S)-2-amino-5-(1-benzofuran-5-yl)-6-[4-(6-methoxy-2-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(5S,6S)-2-amino-6-(2,4-difluorophenyl)-3,6-dimethyl-5-(4-pyrrolidin-1-ylphenyl)-5H-pyrimidin-4-one;(5R,6S)-2-amino-6-(2,4-difluorophenyl)-3,6-dimethyl-5-(4-pyrrolidin-1-ylphenyl)-5H-pyrimidin-4-one;3-[5-[(4S,5S)-2-amino-1,4-dimethyl-5-[1-(2-methylphenyl)piperidin-4-yl]-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile
SMILESCN1C(=O)[C@@H](c2ccc(N3CCCC3)cc2)[C@@](C)(c2ccc(F)cc2F)N=C1N.CN1C(=O)[C@H](c2ccc(N3CCCC3)cc2)[C@@](C)(c2ccc(F)cc2F)N=C1N.COc1cccc(-c2csc([C@@]3(C)N=C(N)N(C)C(=O)[C@@H]3c3ccc4occc4c3)c2)n1.Cc1ccccc1N1CCC([C@@H]2C(=O)N(C)C(N)=N[C@]2(C)c2cc(-c3cccc(C#N)c3)cs2)CC1
InChIInChI=1S/C29H31N5OS.C24H22N4O3S.2C22H24F2N4O/c1-19-7-4-5-10-24(19)34-13-11-21(12-14-34)26-27(35)33(3)28(31)32-29(26,2)25-16-23(18-36-25)22-9-6-8-20(15-22)17-30;1-24(19-12-16(13-32-19)17-5-4-6-20(26-17)30-3)21(22(29)28(2)23(25)27-24)15-7-8-18-14(11-15)9-10-31-18;2*1-22(17-10-7-15(23)13-18(17)24)19(20(29)27(2)21(25)26-22)14-5-8-16(9-6-14)28-11-3-4-12-28/h4-10,15-16,18,21,26H,11-14H2,1-3H3,(H2,31,32);4-13,21H,1-3H3,(H2,25,27);2*5-10,13,19H,3-4,11-12H2,1-2H3,(H2,25,26)/t26-,29-;21-,24+;19-,22+;19-,22-/m1001/s1
InChIKeyBUAYGSYPDYLUJG-AZBHZWGVSA-N
MW1741.11 g/mol
LogP16.18
Rot. Bonds14

About (5R,6S)-2-amino-5-(1-benzofuran-5-yl)-6-[4-(6-methoxy-2-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(5S,6S)-2-amino-6-(2,4-difluorophenyl)-3,6-dimethyl-5-(4-pyrrolidin-1-ylphenyl)-5H-pyrimidin-4-one;(5R,6S)-2-amino-6-(2,4-difluorophenyl)-3,6-dimethyl-5-(4-pyrrolidin-1-ylphenyl)-5H-pyrimidin-4-one;3-[5-[(4S,5S)-2-amino-1,4-dimethyl-5-[1-(2-methylphenyl)piperidin-4-yl]-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile

(5R,6S)-2-amino-5-(1-benzofuran-5-yl)-6-[4-(6-methoxy-2-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(5S,6S)-2-amino-6-(2,4-difluorophenyl)-3,6-dimethyl-5-(4-pyrrolidin-1-ylphenyl)-5H-pyrimidin-4-one;(5R,6S)-2-amino-6-(2,4-difluorophenyl)-3,6-dimethyl-5-(4-pyrrolidin-1-ylphenyl)-5H-pyrimidin-4-one;3-[5-[(4S,5S)-2-amino-1,4-dimethyl-5-[1-(2-methylphenyl)piperidin-4-yl]-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile (PubChem CID 157462146) has the molecular formula C97H101F4N17O6S2 and a molecular weight of 1741.11 g/mol. Its IUPAC name is (5R,6S)-2-amino-5-(1-benzofuran-5-yl)-6-[4-(6-methoxy-2-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(5S,6S)-2-amino-6-(2,4-difluorophenyl)-3,6-dimethyl-5-(4-pyrrolidin-1-ylphenyl)-5H-pyrimidin-4-one;(5R,6S)-2-amino-6-(2,4-difluorophenyl)-3,6-dimethyl-5-(4-pyrrolidin-1-ylphenyl)-5H-pyrimidin-4-one;3-[5-[(4S,5S)-2-amino-1,4-dimethyl-5-[1-(2-methylphenyl)piperidin-4-yl]-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile.

Molecular Properties

Compound Name(5R,6S)-2-amino-5-(1-benzofuran-5-yl)-6-[4-(6-methoxy-2-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(5S,6S)-2-amino-6-(2,4-difluorophenyl)-3,6-dimethyl-5-(4-pyrrolidin-1-ylphenyl)-5H-pyrimidin-4-one;(5R,6S)-2-amino-6-(2,4-difluorophenyl)-3,6-dimethyl-5-(4-pyrrolidin-1-ylphenyl)-5H-pyrimidin-4-one;3-[5-[(4S,5S)-2-amino-1,4-dimethyl-5-[1-(2-methylphenyl)piperidin-4-yl]-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile
PubChem CID157462146
Molecular FormulaC97H101F4N17O6S2
Molecular Weight1741.11 g/mol
Exact Mass1739.75
IUPAC Name(5R,6S)-2-amino-5-(1-benzofuran-5-yl)-6-[4-(6-methoxy-2-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(5S,6S)-2-amino-6-(2,4-difluorophenyl)-3,6-dimethyl-5-(4-pyrrolidin-1-ylphenyl)-5H-pyrimidin-4-one;(5R,6S)-2-amino-6-(2,4-difluorophenyl)-3,6-dimethyl-5-(4-pyrrolidin-1-ylphenyl)-5H-pyrimidin-4-one;3-[5-[(4S,5S)-2-amino-1,4-dimethyl-5-[1-(2-methylphenyl)piperidin-4-yl]-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile
SMILESCN1C(=O)[C@@H](c2ccc(N3CCCC3)cc2)[C@@](C)(c2ccc(F)cc2F)N=C1N.CN1C(=O)[C@H](c2ccc(N3CCCC3)cc2)[C@@](C)(c2ccc(F)cc2F)N=C1N.COc1cccc(-c2csc([C@@]3(C)N=C(N)N(C)C(=O)[C@@H]3c3ccc4occc4c3)c2)n1.Cc1ccccc1N1CCC([C@@H]2C(=O)N(C)C(N)=N[C@]2(C)c2cc(-c3cccc(C#N)c3)cs2)CC1
InChIInChI=1S/C29H31N5OS.C24H22N4O3S.2C22H24F2N4O/c1-19-7-4-5-10-24(19)34-13-11-21(12-14-34)26-27(35)33(3)28(31)32-29(26,2)25-16-23(18-36-25)22-9-6-8-20(15-22)17-30;1-24(19-12-16(13-32-19)17-5-4-6-20(26-17)30-3)21(22(29)28(2)23(25)27-24)15-7-8-18-14(11-15)9-10-31-18;2*1-22(17-10-7-15(23)13-18(17)24)19(20(29)27(2)21(25)26-22)14-5-8-16(9-6-14)28-11-3-4-12-28/h4-10,15-16,18,21,26H,11-14H2,1-3H3,(H2,31,32);4-13,21H,1-3H3,(H2,25,27);2*5-10,13,19H,3-4,11-12H2,1-2H3,(H2,25,26)/t26-,29-;21-,24+;19-,22+;19-,22-/m1001/s1
InChIKeyBUAYGSYPDYLUJG-AZBHZWGVSA-N
XLogP16.18
TPSA303.53 Ų
H-Bond Donors4
H-Bond Acceptors21
Rotatable Bonds14
Heavy Atoms126
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001741.11
LogP ≤ 516.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1021

Analyze (5R,6S)-2-amino-5-(1-benzofuran-5-yl)-6-[4-(6-methoxy-2-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(5S,6S)-2-amino-6-(2,4-difluorophenyl)-3,6-dimethyl-5-(4-pyrrolidin-1-ylphenyl)-5H-pyrimidin-4-one;(5R,6S)-2-amino-6-(2,4-difluorophenyl)-3,6-dimethyl-5-(4-pyrrolidin-1-ylphenyl)-5H-pyrimidin-4-one;3-[5-[(4S,5S)-2-amino-1,4-dimethyl-5-[1-(2-methylphenyl)piperidin-4-yl]-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile with MolForge

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Related Compounds

(5S,6S)-2-amino-5-(1-benzofuran-5-yl)-3,6-dimethyl-6-[4-[6-methyl-4-(trifluoromethyl)pyridin-2-yl]thiophen-2-yl]-5H-pyrimidin-4-one
CID 59386964
(5R,6S)-2-amino-5-(1-benzofuran-5-yl)-3,6-dimethyl-6-[4-[6-methyl-4-(trifluoromethyl)pyridin-2-yl]thiophen-2-yl]-5H-pyrimidin-4-one
CID 68215060
(6S)-2-amino-5-(1-benzofuran-5-yl)-3,6-dimethyl-6-[4-[6-methyl-4-(trifluoromethyl)pyridin-2-yl]thiophen-2-yl]-5H-pyrimidin-4-one
CID 70141881
(6S)-2-amino-5-(1-benzofuran-5-yl)-3,6-dimethyl-6-[4-[5-(trifluoromethyl)-2-pyridinyl]thiophen-2-yl]-5H-pyrimidin-4-one;3-[5-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-(4-propan-2-yloxyphenyl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-(4-propan-2-yloxyphenyl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;2-[4-[(4S,5S)-2-amino-4-[4-(5-fluoro-2-pyridinyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]-2-methylpropanenitrile
CID 158534386
(5S,6S)-2-amino-5-(1-benzofuran-5-yl)-6-[4-(6-methoxy-2-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one
CID 59388519
(5R,6S)-2-amino-5-(1-benzofuran-5-yl)-6-[4-(6-methoxy-2-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one
CID 70142795
(5S,6S)-2-amino-5-(1-benzofuran-5-yl)-6-[4-(6-methoxy-2-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6R)-2-amino-6-[(3-bromophenyl)methyl]-3,6-dimethyl-5H-pyrimidin-4-one;2-amino-3-[[(3S)-1-butanoylpiperidin-3-yl]methyl]-5,5-diphenylimidazol-4-one;3-[(4S,5R)-2-amino-5-(4-cyclopropylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile;2-[3-[3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]phenyl]acetonitrile
CID 157116931
3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-[2-[(cyclohexylamino)methyl]-5-methoxyphenyl]phenyl]-5-methyl-3H-pyrrol-4-one;(6S)-2-amino-5-(1-benzofuran-5-yl)-6-[4-(2-chloro-5-methyl-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-(1-benzylindazol-5-yl)-3,6-dimethyl-5H-pyrimidin-4-one;5-[5-[(4S,5S)-2-amino-1,4,5-trimethyl-6-oxo-5H-pyrimidin-4-yl]-4-fluorothiophen-3-yl]-2-fluorobenzonitrile;5-[5-[(4S,5R)-2-amino-1,4,5-trimethyl-6-oxo-5H-pyrimidin-4-yl]-4-fluorothiophen-3-yl]-2-fluorobenzonitrile
CID 158929947
(6S)-6-[4-(6-acetyl-2-pyridinyl)thiophen-2-yl]-2-amino-5-(1-benzofuran-5-yl)-3,6-dimethyl-5H-pyrimidin-4-one;3-amino-N-[4-(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)butyl]propanamide;1-[4-[(4S)-2-amino-4-(3-chlorothiophen-2-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]cyclobutane-1-carbonitrile;3-[5-[(4S)-2-amino-5-(4-cyclopropylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-5-fluorobenzonitrile;2-amino-3-[(2-methoxyphenyl)methyl]-5,5-diphenylimidazol-4-one
CID 160009087

Frequently Asked Questions

What is the IUPAC name of (5R,6S)-2-amino-5-(1-benzofuran-5-yl)-6-[4-(6-methoxy-2-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(5S,6S)-2-amino-6-(2,4-difluorophenyl)-3,6-dimethyl-5-(4-pyrrolidin-1-ylphenyl)-5H-pyrimidin-4-one;(5R,6S)-2-amino-6-(2,4-difluorophenyl)-3,6-dimethyl-5-(4-pyrrolidin-1-ylphenyl)-5H-pyrimidin-4-one;3-[5-[(4S,5S)-2-amino-1,4-dimethyl-5-[1-(2-methylphenyl)piperidin-4-yl]-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile?
The IUPAC name of (5R,6S)-2-amino-5-(1-benzofuran-5-yl)-6-[4-(6-methoxy-2-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(5S,6S)-2-amino-6-(2,4-difluorophenyl)-3,6-dimethyl-5-(4-pyrrolidin-1-ylphenyl)-5H-pyrimidin-4-one;(5R,6S)-2-amino-6-(2,4-difluorophenyl)-3,6-dimethyl-5-(4-pyrrolidin-1-ylphenyl)-5H-pyrimidin-4-one;3-[5-[(4S,5S)-2-amino-1,4-dimethyl-5-[1-(2-methylphenyl)piperidin-4-yl]-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile (CID 157462146) is (5R,6S)-2-amino-5-(1-benzofuran-5-yl)-6-[4-(6-methoxy-2-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(5S,6S)-2-amino-6-(2,4-difluorophenyl)-3,6-dimethyl-5-(4-pyrrolidin-1-ylphenyl)-5H-pyrimidin-4-one;(5R,6S)-2-amino-6-(2,4-difluorophenyl)-3,6-dimethyl-5-(4-pyrrolidin-1-ylphenyl)-5H-pyrimidin-4-one;3-[5-[(4S,5S)-2-amino-1,4-dimethyl-5-[1-(2-methylphenyl)piperidin-4-yl]-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile.
What is the SMILES notation for (5R,6S)-2-amino-5-(1-benzofuran-5-yl)-6-[4-(6-methoxy-2-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(5S,6S)-2-amino-6-(2,4-difluorophenyl)-3,6-dimethyl-5-(4-pyrrolidin-1-ylphenyl)-5H-pyrimidin-4-one;(5R,6S)-2-amino-6-(2,4-difluorophenyl)-3,6-dimethyl-5-(4-pyrrolidin-1-ylphenyl)-5H-pyrimidin-4-one;3-[5-[(4S,5S)-2-amino-1,4-dimethyl-5-[1-(2-methylphenyl)piperidin-4-yl]-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile?
The canonical SMILES for (5R,6S)-2-amino-5-(1-benzofuran-5-yl)-6-[4-(6-methoxy-2-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(5S,6S)-2-amino-6-(2,4-difluorophenyl)-3,6-dimethyl-5-(4-pyrrolidin-1-ylphenyl)-5H-pyrimidin-4-one;(5R,6S)-2-amino-6-(2,4-difluorophenyl)-3,6-dimethyl-5-(4-pyrrolidin-1-ylphenyl)-5H-pyrimidin-4-one;3-[5-[(4S,5S)-2-amino-1,4-dimethyl-5-[1-(2-methylphenyl)piperidin-4-yl]-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile is CN1C(=O)[C@@H](c2ccc(N3CCCC3)cc2)[C@@](C)(c2ccc(F)cc2F)N=C1N.CN1C(=O)[C@H](c2ccc(N3CCCC3)cc2)[C@@](C)(c2ccc(F)cc2F)N=C1N.COc1cccc(-c2csc([C@@]3(C)N=C(N)N(C)C(=O)[C@@H]3c3ccc4occc4c3)c2)n1.Cc1ccccc1N1CCC([C@@H]2C(=O)N(C)C(N)=N[C@]2(C)c2cc(-c3cccc(C#N)c3)cs2)CC1.
What is the InChIKey of (5R,6S)-2-amino-5-(1-benzofuran-5-yl)-6-[4-(6-methoxy-2-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(5S,6S)-2-amino-6-(2,4-difluorophenyl)-3,6-dimethyl-5-(4-pyrrolidin-1-ylphenyl)-5H-pyrimidin-4-one;(5R,6S)-2-amino-6-(2,4-difluorophenyl)-3,6-dimethyl-5-(4-pyrrolidin-1-ylphenyl)-5H-pyrimidin-4-one;3-[5-[(4S,5S)-2-amino-1,4-dimethyl-5-[1-(2-methylphenyl)piperidin-4-yl]-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile?
The InChIKey is BUAYGSYPDYLUJG-AZBHZWGVSA-N. The full InChI is InChI=1S/C29H31N5OS.C24H22N4O3S.2C22H24F2N4O/c1-19-7-4-5-10-24(19)34-13-11-21(12-14-34)26-27(35)33(3)28(31)32-29(26,2)25-16-23(18-36-25)22-9-6-8-20(15-22)17-30;1-24(19-12-16(13-32-19)17-5-4-6-20(26-17)30-3)21(22(29)28(2)23(25)27-24)15-7-8-18-14(11-15)9-10-31-18;2*1-22(17-10-7-15(23)13-18(17)24)19(20(29)27(2)21(25)26-22)14-5-8-16(9-6-14)28-11-3-4-12-28/h4-10,15-16,18,21,26H,11-14H2,1-3H3,(H2,31,32);4-13,21H,1-3H3,(H2,25,27);2*5-10,13,19H,3-4,11-12H2,1-2H3,(H2,25,26)/t26-,29-;21-,24+;19-,22+;19-,22-/m1001/s1.
What are the key properties of (5R,6S)-2-amino-5-(1-benzofuran-5-yl)-6-[4-(6-methoxy-2-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(5S,6S)-2-amino-6-(2,4-difluorophenyl)-3,6-dimethyl-5-(4-pyrrolidin-1-ylphenyl)-5H-pyrimidin-4-one;(5R,6S)-2-amino-6-(2,4-difluorophenyl)-3,6-dimethyl-5-(4-pyrrolidin-1-ylphenyl)-5H-pyrimidin-4-one;3-[5-[(4S,5S)-2-amino-1,4-dimethyl-5-[1-(2-methylphenyl)piperidin-4-yl]-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile?
(5R,6S)-2-amino-5-(1-benzofuran-5-yl)-6-[4-(6-methoxy-2-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(5S,6S)-2-amino-6-(2,4-difluorophenyl)-3,6-dimethyl-5-(4-pyrrolidin-1-ylphenyl)-5H-pyrimidin-4-one;(5R,6S)-2-amino-6-(2,4-difluorophenyl)-3,6-dimethyl-5-(4-pyrrolidin-1-ylphenyl)-5H-pyrimidin-4-one;3-[5-[(4S,5S)-2-amino-1,4-dimethyl-5-[1-(2-methylphenyl)piperidin-4-yl]-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile has a molecular weight of 1741.11 g/mol, XLogP of 16.18, 14 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-2-amino-5-(1-benzofuran-5-yl)-6-[4-(6-methoxy-2-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(5S,6S)-2-amino-6-(2,4-difluorophenyl)-3,6-dimethyl-5-(4-pyrrolidin-1-ylphenyl)-5H-pyrimidin-4-one;(5R,6S)-2-amino-6-(2,4-difluorophenyl)-3,6-dimethyl-5-(4-pyrrolidin-1-ylphenyl)-5H-pyrimidin-4-one;3-[5-[(4S,5S)-2-amino-1,4-dimethyl-5-[1-(2-methylphenyl)piperidin-4-yl]-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile is sourced from PubChem (CID 157462146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).