6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-(hydroxymethyl)oxan-3-ol;2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4-diol;2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,5-diol;6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-2-(hydroxymethyl)oxane-3,4-diol;2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-methyloxane-3,4,5-triol

C117H125ClF4O20S4 — CID 161005413

IUPAC6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-(hydroxymethyl)oxan-3-ol;2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4-diol;2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,5-diol;6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-2-(hydroxymethyl)oxane-3,4-diol;2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-methyloxane-3,4,5-triol
SMILESCCOc1ccc(Cc2cc(C3CCC(O)C(CO)O3)ccc2Cl)cc1.Cc1ccc(C2CC(O)C(O)C(CO)O2)cc1Cc1ccc(-c2ccc(F)cc2)s1.Cc1ccc(C2OC(C)C(O)C(O)C2O)cc1Cc1ccc(-c2ccc(F)cc2)s1.Cc1ccc(C2OC(CO)C(O)CC2O)cc1Cc1ccc(-c2ccc(F)cc2)s1.Cc1ccc(C2OC(CO)CC(O)C2O)cc1Cc1ccc(-c2ccc(F)cc2)s1
InChIInChI=1S/4C24H25FO4S.C21H25ClO4/c1-13-3-4-16(24-23(28)22(27)21(26)14(2)29-24)11-17(13)12-19-9-10-20(30-19)15-5-7-18(25)8-6-15;1-14-2-3-16(24-23(28)21(27)12-19(13-26)29-24)10-17(14)11-20-8-9-22(30-20)15-4-6-18(25)7-5-15;1-14-2-3-16(24-21(28)12-20(27)22(13-26)29-24)10-17(14)11-19-8-9-23(30-19)15-4-6-18(25)7-5-15;1-14-2-3-16(21-12-20(27)24(28)22(13-26)29-21)10-17(14)11-19-8-9-23(30-19)15-4-6-18(25)7-5-15;1-2-25-17-6-3-14(4-7-17)11-16-12-15(5-8-18(16)22)20-10-9-19(24)21(13-23)26-20/h3-11,14,21-24,26-28H,12H2,1-2H3;2-10,19,21,23-24,26-28H,11-13H2,1H3;2*2-10,20-22,24,26-28H,11-13H2,1H3;3-8,12,19-21,23-24H,2,9-11,13H2,1H3
InChIKeyTWKYLPZTHIBOSM-UHFFFAOYSA-N
MW2090.98 g/mol
LogP19.89
Rot. Bonds25

About 6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-(hydroxymethyl)oxan-3-ol;2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4-diol;2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,5-diol;6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-2-(hydroxymethyl)oxane-3,4-diol;2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-methyloxane-3,4,5-triol

6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-(hydroxymethyl)oxan-3-ol;2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4-diol;2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,5-diol;6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-2-(hydroxymethyl)oxane-3,4-diol;2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-methyloxane-3,4,5-triol (PubChem CID 161005413) has the molecular formula C117H125ClF4O20S4 and a molecular weight of 2090.98 g/mol. Its IUPAC name is 6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-(hydroxymethyl)oxan-3-ol;2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4-diol;2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,5-diol;6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-2-(hydroxymethyl)oxane-3,4-diol;2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-methyloxane-3,4,5-triol.

Molecular Properties

Compound Name6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-(hydroxymethyl)oxan-3-ol;2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4-diol;2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,5-diol;6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-2-(hydroxymethyl)oxane-3,4-diol;2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-methyloxane-3,4,5-triol
PubChem CID161005413
Molecular FormulaC117H125ClF4O20S4
Molecular Weight2090.98 g/mol
Exact Mass2088.73
IUPAC Name6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-(hydroxymethyl)oxan-3-ol;2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4-diol;2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,5-diol;6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-2-(hydroxymethyl)oxane-3,4-diol;2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-methyloxane-3,4,5-triol
SMILESCCOc1ccc(Cc2cc(C3CCC(O)C(CO)O3)ccc2Cl)cc1.Cc1ccc(C2CC(O)C(O)C(CO)O2)cc1Cc1ccc(-c2ccc(F)cc2)s1.Cc1ccc(C2OC(C)C(O)C(O)C2O)cc1Cc1ccc(-c2ccc(F)cc2)s1.Cc1ccc(C2OC(CO)C(O)CC2O)cc1Cc1ccc(-c2ccc(F)cc2)s1.Cc1ccc(C2OC(CO)CC(O)C2O)cc1Cc1ccc(-c2ccc(F)cc2)s1
InChIInChI=1S/4C24H25FO4S.C21H25ClO4/c1-13-3-4-16(24-23(28)22(27)21(26)14(2)29-24)11-17(13)12-19-9-10-20(30-19)15-5-7-18(25)8-6-15;1-14-2-3-16(24-23(28)21(27)12-19(13-26)29-24)10-17(14)11-20-8-9-22(30-20)15-4-6-18(25)7-5-15;1-14-2-3-16(24-21(28)12-20(27)22(13-26)29-24)10-17(14)11-19-8-9-23(30-19)15-4-6-18(25)7-5-15;1-14-2-3-16(21-12-20(27)24(28)22(13-26)29-21)10-17(14)11-19-8-9-23(30-19)15-4-6-18(25)7-5-15;1-2-25-17-6-3-14(4-7-17)11-16-12-15(5-8-18(16)22)20-10-9-19(24)21(13-23)26-20/h3-11,14,21-24,26-28H,12H2,1-2H3;2-10,19,21,23-24,26-28H,11-13H2,1H3;2*2-10,20-22,24,26-28H,11-13H2,1H3;3-8,12,19-21,23-24H,2,9-11,13H2,1H3
InChIKeyTWKYLPZTHIBOSM-UHFFFAOYSA-N
XLogP19.89
TPSA338.60 Ų
H-Bond Donors14
H-Bond Acceptors24
Rotatable Bonds25
Heavy Atoms146
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002090.98
LogP ≤ 519.89
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1024

Analyze 6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-(hydroxymethyl)oxan-3-ol;2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4-diol;2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,5-diol;6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-2-(hydroxymethyl)oxane-3,4-diol;2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-methyloxane-3,4,5-triol with MolForge

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Related Compounds

2-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-6-(hydroxymethyl)oxane-3,4-diol;2-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-6-(hydroxymethyl)oxane-3,5-diol;6-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-2-(hydroxymethyl)oxane-3,4-diol;2-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-6-methyloxane-3,4,5-triol;2-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4-diol;2-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,5-diol;6-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-2-(hydroxymethyl)oxane-3,4-diol;6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-2-(hydroxymethyl)oxane-3,4-diol
CID 159351916
(2S,3R,4S,6S)-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4-diol;formaldehyde
CID 144864989
(2S,3R,5R)-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 169435610
(2S,3S,4S,5R,6R)-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 124604763
(2S,3R,5S)-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 70971378
(2S,4R,5S,6R)-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 66576978
2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;hydrate
CID 77158882
(3R,5S)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,5-diol
CID 134256527
(2R,3S,4R,6R)-4-ethyl-6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-2-(hydroxymethyl)oxan-3-ol
CID 144753931
2-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-6-methyloxane;[6-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]oxan-2-yl]methanol;2-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4-diol;2-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,5-diol;6-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-2-(hydroxymethyl)oxane-3,4-diol;2-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-6-methyloxane-3,4-diol;2-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-6-methyloxane-3,5-diol;2-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-6-methyloxane-3,4,5-triol
CID 158757965
(2S,3R,4S,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methyloxane-3,4,5-triol
CID 67891757
(2R)-2-[3-[(4-ethoxyphenyl)methyl]-4-methylphenyl]-6-methyloxane-3,4,5-triol
CID 175600530

Frequently Asked Questions

What is the IUPAC name of 6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-(hydroxymethyl)oxan-3-ol;2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4-diol;2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,5-diol;6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-2-(hydroxymethyl)oxane-3,4-diol;2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-methyloxane-3,4,5-triol?
The IUPAC name of 6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-(hydroxymethyl)oxan-3-ol;2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4-diol;2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,5-diol;6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-2-(hydroxymethyl)oxane-3,4-diol;2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-methyloxane-3,4,5-triol (CID 161005413) is 6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-(hydroxymethyl)oxan-3-ol;2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4-diol;2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,5-diol;6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-2-(hydroxymethyl)oxane-3,4-diol;2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-methyloxane-3,4,5-triol.
What is the SMILES notation for 6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-(hydroxymethyl)oxan-3-ol;2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4-diol;2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,5-diol;6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-2-(hydroxymethyl)oxane-3,4-diol;2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-methyloxane-3,4,5-triol?
The canonical SMILES for 6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-(hydroxymethyl)oxan-3-ol;2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4-diol;2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,5-diol;6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-2-(hydroxymethyl)oxane-3,4-diol;2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-methyloxane-3,4,5-triol is CCOc1ccc(Cc2cc(C3CCC(O)C(CO)O3)ccc2Cl)cc1.Cc1ccc(C2CC(O)C(O)C(CO)O2)cc1Cc1ccc(-c2ccc(F)cc2)s1.Cc1ccc(C2OC(C)C(O)C(O)C2O)cc1Cc1ccc(-c2ccc(F)cc2)s1.Cc1ccc(C2OC(CO)C(O)CC2O)cc1Cc1ccc(-c2ccc(F)cc2)s1.Cc1ccc(C2OC(CO)CC(O)C2O)cc1Cc1ccc(-c2ccc(F)cc2)s1.
What is the InChIKey of 6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-(hydroxymethyl)oxan-3-ol;2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4-diol;2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,5-diol;6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-2-(hydroxymethyl)oxane-3,4-diol;2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-methyloxane-3,4,5-triol?
The InChIKey is TWKYLPZTHIBOSM-UHFFFAOYSA-N. The full InChI is InChI=1S/4C24H25FO4S.C21H25ClO4/c1-13-3-4-16(24-23(28)22(27)21(26)14(2)29-24)11-17(13)12-19-9-10-20(30-19)15-5-7-18(25)8-6-15;1-14-2-3-16(24-23(28)21(27)12-19(13-26)29-24)10-17(14)11-20-8-9-22(30-20)15-4-6-18(25)7-5-15;1-14-2-3-16(24-21(28)12-20(27)22(13-26)29-24)10-17(14)11-19-8-9-23(30-19)15-4-6-18(25)7-5-15;1-14-2-3-16(21-12-20(27)24(28)22(13-26)29-21)10-17(14)11-19-8-9-23(30-19)15-4-6-18(25)7-5-15;1-2-25-17-6-3-14(4-7-17)11-16-12-15(5-8-18(16)22)20-10-9-19(24)21(13-23)26-20/h3-11,14,21-24,26-28H,12H2,1-2H3;2-10,19,21,23-24,26-28H,11-13H2,1H3;2*2-10,20-22,24,26-28H,11-13H2,1H3;3-8,12,19-21,23-24H,2,9-11,13H2,1H3.
What are the key properties of 6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-(hydroxymethyl)oxan-3-ol;2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4-diol;2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,5-diol;6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-2-(hydroxymethyl)oxane-3,4-diol;2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-methyloxane-3,4,5-triol?
6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-(hydroxymethyl)oxan-3-ol;2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4-diol;2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,5-diol;6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-2-(hydroxymethyl)oxane-3,4-diol;2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-methyloxane-3,4,5-triol has a molecular weight of 2090.98 g/mol, XLogP of 19.89, 25 rotatable bonds, 14 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-(hydroxymethyl)oxan-3-ol;2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4-diol;2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,5-diol;6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-2-(hydroxymethyl)oxane-3,4-diol;2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-methyloxane-3,4,5-triol is sourced from PubChem (CID 161005413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).