7,8-dimethoxy-3-(4-methoxyphenyl)-3,4-dihydro-1H-isothiochromen-4-ol;3,6-dimethyl-3-phenyl-1,4-dihydroisothiochromen-4-ol;3-(4-hydroxyphenyl)-7,8-dimethoxy-1-methyl-3,4-dihydro-1H-isothiochromen-4-ol;4-methoxy-3-(4-methoxyphenyl)-7-(trifluoromethoxy)-3,4-dihydro-1H-isothiochromene;6-methoxy-3-phenyl-3,4-dihydro-1H-isothiochromen-4-ol

C87H91F3O14S5 — CID 159632150

IUPAC7,8-dimethoxy-3-(4-methoxyphenyl)-3,4-dihydro-1H-isothiochromen-4-ol;3,6-dimethyl-3-phenyl-1,4-dihydroisothiochromen-4-ol;3-(4-hydroxyphenyl)-7,8-dimethoxy-1-methyl-3,4-dihydro-1H-isothiochromen-4-ol;4-methoxy-3-(4-methoxyphenyl)-7-(trifluoromethoxy)-3,4-dihydro-1H-isothiochromene;6-methoxy-3-phenyl-3,4-dihydro-1H-isothiochromen-4-ol
SMILESCOc1ccc(C2SCc3c(ccc(OC)c3OC)C2O)cc1.COc1ccc(C2SCc3cc(OC(F)(F)F)ccc3C2OC)cc1.COc1ccc2c(c1)C(O)C(c1ccccc1)SC2.COc1ccc2c(c1OC)C(C)SC(c1ccc(O)cc1)C2O.Cc1ccc2c(c1)C(O)C(C)(c1ccccc1)SC2
InChIInChI=1S/C18H17F3O3S.2C18H20O4S.C17H18OS.C16H16O2S/c1-22-13-5-3-11(4-6-13)17-16(23-2)15-8-7-14(24-18(19,20)21)9-12(15)10-25-17;1-20-12-6-4-11(5-7-12)18-16(19)13-8-9-15(21-2)17(22-3)14(13)10-23-18;1-10-15-13(8-9-14(21-2)17(15)22-3)16(20)18(23-10)11-4-6-12(19)7-5-11;1-12-8-9-13-11-19-17(2,16(18)15(13)10-12)14-6-4-3-5-7-14;1-18-13-8-7-12-10-19-16(15(17)14(12)9-13)11-5-3-2-4-6-11/h3-9,16-17H,10H2,1-2H3;4-9,16,18-19H,10H2,1-3H3;4-10,16,18-20H,1-3H3;3-10,16,18H,11H2,1-2H3;2-9,15-17H,10H2,1H3
InChIKeyMPGMOAFLJLVVKL-UHFFFAOYSA-N
MW1578.00 g/mol
LogP20.90
Rot. Bonds14

About 7,8-dimethoxy-3-(4-methoxyphenyl)-3,4-dihydro-1H-isothiochromen-4-ol;3,6-dimethyl-3-phenyl-1,4-dihydroisothiochromen-4-ol;3-(4-hydroxyphenyl)-7,8-dimethoxy-1-methyl-3,4-dihydro-1H-isothiochromen-4-ol;4-methoxy-3-(4-methoxyphenyl)-7-(trifluoromethoxy)-3,4-dihydro-1H-isothiochromene;6-methoxy-3-phenyl-3,4-dihydro-1H-isothiochromen-4-ol

7,8-dimethoxy-3-(4-methoxyphenyl)-3,4-dihydro-1H-isothiochromen-4-ol;3,6-dimethyl-3-phenyl-1,4-dihydroisothiochromen-4-ol;3-(4-hydroxyphenyl)-7,8-dimethoxy-1-methyl-3,4-dihydro-1H-isothiochromen-4-ol;4-methoxy-3-(4-methoxyphenyl)-7-(trifluoromethoxy)-3,4-dihydro-1H-isothiochromene;6-methoxy-3-phenyl-3,4-dihydro-1H-isothiochromen-4-ol (PubChem CID 159632150) has the molecular formula C87H91F3O14S5 and a molecular weight of 1578.00 g/mol. Its IUPAC name is 7,8-dimethoxy-3-(4-methoxyphenyl)-3,4-dihydro-1H-isothiochromen-4-ol;3,6-dimethyl-3-phenyl-1,4-dihydroisothiochromen-4-ol;3-(4-hydroxyphenyl)-7,8-dimethoxy-1-methyl-3,4-dihydro-1H-isothiochromen-4-ol;4-methoxy-3-(4-methoxyphenyl)-7-(trifluoromethoxy)-3,4-dihydro-1H-isothiochromene;6-methoxy-3-phenyl-3,4-dihydro-1H-isothiochromen-4-ol.

Molecular Properties

Compound Name7,8-dimethoxy-3-(4-methoxyphenyl)-3,4-dihydro-1H-isothiochromen-4-ol;3,6-dimethyl-3-phenyl-1,4-dihydroisothiochromen-4-ol;3-(4-hydroxyphenyl)-7,8-dimethoxy-1-methyl-3,4-dihydro-1H-isothiochromen-4-ol;4-methoxy-3-(4-methoxyphenyl)-7-(trifluoromethoxy)-3,4-dihydro-1H-isothiochromene;6-methoxy-3-phenyl-3,4-dihydro-1H-isothiochromen-4-ol
PubChem CID159632150
Molecular FormulaC87H91F3O14S5
Molecular Weight1578.00 g/mol
Exact Mass1576.50
IUPAC Name7,8-dimethoxy-3-(4-methoxyphenyl)-3,4-dihydro-1H-isothiochromen-4-ol;3,6-dimethyl-3-phenyl-1,4-dihydroisothiochromen-4-ol;3-(4-hydroxyphenyl)-7,8-dimethoxy-1-methyl-3,4-dihydro-1H-isothiochromen-4-ol;4-methoxy-3-(4-methoxyphenyl)-7-(trifluoromethoxy)-3,4-dihydro-1H-isothiochromene;6-methoxy-3-phenyl-3,4-dihydro-1H-isothiochromen-4-ol
SMILESCOc1ccc(C2SCc3c(ccc(OC)c3OC)C2O)cc1.COc1ccc(C2SCc3cc(OC(F)(F)F)ccc3C2OC)cc1.COc1ccc2c(c1)C(O)C(c1ccccc1)SC2.COc1ccc2c(c1OC)C(C)SC(c1ccc(O)cc1)C2O.Cc1ccc2c(c1)C(O)C(C)(c1ccccc1)SC2
InChIInChI=1S/C18H17F3O3S.2C18H20O4S.C17H18OS.C16H16O2S/c1-22-13-5-3-11(4-6-13)17-16(23-2)15-8-7-14(24-18(19,20)21)9-12(15)10-25-17;1-20-12-6-4-11(5-7-12)18-16(19)13-8-9-15(21-2)17(22-3)14(13)10-23-18;1-10-15-13(8-9-14(21-2)17(15)22-3)16(20)18(23-10)11-4-6-12(19)7-5-11;1-12-8-9-13-11-19-17(2,16(18)15(13)10-12)14-6-4-3-5-7-14;1-18-13-8-7-12-10-19-16(15(17)14(12)9-13)11-5-3-2-4-6-11/h3-9,16-17H,10H2,1-2H3;4-9,16,18-19H,10H2,1-3H3;4-10,16,18-20H,1-3H3;3-10,16,18H,11H2,1-2H3;2-9,15-17H,10H2,1H3
InChIKeyMPGMOAFLJLVVKL-UHFFFAOYSA-N
XLogP20.90
TPSA184.22 Ų
H-Bond Donors5
H-Bond Acceptors19
Rotatable Bonds14
Heavy Atoms109
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001578.00
LogP ≤ 520.90
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1019

Analyze 7,8-dimethoxy-3-(4-methoxyphenyl)-3,4-dihydro-1H-isothiochromen-4-ol;3,6-dimethyl-3-phenyl-1,4-dihydroisothiochromen-4-ol;3-(4-hydroxyphenyl)-7,8-dimethoxy-1-methyl-3,4-dihydro-1H-isothiochromen-4-ol;4-methoxy-3-(4-methoxyphenyl)-7-(trifluoromethoxy)-3,4-dihydro-1H-isothiochromene;6-methoxy-3-phenyl-3,4-dihydro-1H-isothiochromen-4-ol with MolForge

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Related Compounds

(2 S,3R,4R,5S,6R)-2-(5-((2,3-dihydrobenzo[b][1,4]dioxin-6-yl)methyl)-2-hydroxy-4-methylphenyl)-6-(hydroxymethyl)tetrahydro-2H-thiopyran-3,4,5-triol
CID 117946670
5,7-Dimethyl-2,3-dihydro-1,4-benzodioxine;5-methylbenzene-1,2,3-triol;bis(7-methyl-2,3-dihydro-1,4-benzodioxin-5-ol);(7-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)methanol;(7-methyl-2,3-dihydro-1,4-benzodioxin-5-yl) trifluoromethanesulfonate;7-methyl-5-phenylmethoxy-2,3-dihydro-1,4-benzodioxine;(5-phenylmethoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methanol;(6,7,8-trimethyl-2,3-dihydro-1,4-benzodioxin-5-yl)methanol
CID 157070689
4-[(4-Butoxyphenyl)-difluoromethoxy]-2-tert-butyl-6-propan-2-ylphenol;2,6-ditert-butyl-4-[difluoro-(6-heptylthian-3-yl)methoxy]phenol;2,6-ditert-butyl-4-[difluoro-(5-pentyloxan-2-yl)methoxy]phenol;2,6-ditert-butyl-4-[difluoro-(4-pentylphenyl)methoxy]phenol;4-[difluoro-(4-heptylphenyl)methoxy]-2,6-dimethylphenol;4-[difluoro-(4-pentylphenyl)methoxy]-2,6-di(propan-2-yl)phenol;4-[difluoro-(4-propylphenyl)methoxy]-2,6-diethylphenol
CID 157789882
1-(3,4-Dimethylphenyl)-2-[2-hydroxy-2-[3-methyl-4-(trifluoromethyl)phenyl]ethyl]sulfanylethanol;4-[1-hydroxy-2-[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]sulfanylethyl]-2-methylphenol;2-[2-hydroxy-2-[3-(hydroxymethyl)-2-methoxyphenyl]ethyl]sulfanyl-1-(2-methoxy-3-methylphenyl)ethanol;bis(2-[2-hydroxy-2-(4-methylphenyl)ethyl]sulfanyl-1-(4-methylphenyl)ethanol);2-[2-hydroxy-2-[3-methyl-5-(trifluoromethyl)phenyl]ethyl]sulfanyl-1-[3-methyl-5-(trifluoromethyl)phenyl]ethanol;2-(2-hydroxy-2-phenylethyl)sulfanyl-1-phenylethanol;methane
CID 158224110
7,8-dimethoxy-3-(4-methoxyphenyl)-3,4-dihydro-1H-isothiochromen-4-ol;7,8-dimethoxy-3-(4-methoxyphenyl)-1H-isothiochromen-4-ol;3,6-dimethyl-3-phenyl-1,4-dihydroisothiochromen-4-ol;7-fluoro-3-(4-methoxyphenyl)-1H-isothiochromen-4-ol;3-(4-hydroxyphenyl)-7,8-dimethoxy-1-methyl-3,4-dihydro-1H-isothiochromen-4-ol;3-(4-methoxyphenyl)-7-(trifluoromethoxy)-3,4-dihydro-1H-isothiochromen-4-ol;6-methyl-3-phenyl-3,4-dihydro-1H-isothiochromen-4-ol
CID 159653479
3-(4-hydroxyphenyl)-7,8-dimethoxy-1-methyl-3,4-dihydro-1H-isothiochromen-4-ol;4-methoxy-3-(4-methoxyphenyl)-7-(trifluoromethoxy)-3,4-dihydro-1H-isothiochromene;6-methoxy-3-phenyl-3,4-dihydro-1H-isothiochromen-4-ol
CID 160175226
1-(3,4-Dimethylphenyl)-2-[2-hydroxy-2-[4-methyl-3-(trifluoromethyl)phenyl]ethyl]sulfanylethanol;4-[1-hydroxy-2-[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]sulfanylethyl]-2-methylphenol;2-[2-hydroxy-2-[3-(hydroxymethyl)-2-methoxyphenyl]ethyl]sulfanyl-1-(2-methoxy-3-methylphenyl)ethanol;bis(2-[2-hydroxy-2-(4-methylphenyl)ethyl]sulfanyl-1-(4-methylphenyl)ethanol);2-[2-hydroxy-2-[3-methyl-5-(trifluoromethyl)phenyl]ethyl]sulfanyl-1-[3-methyl-5-(trifluoromethyl)phenyl]ethanol;2-(2-hydroxy-2-phenylethyl)sulfanyl-1-phenylethanol
CID 160698672
2-[2-[3,5-Bis(trifluoromethyl)phenyl]-2-propylperoxyethyl]sulfanyl-1-[3-methyl-5-(trifluoromethyl)phenyl]ethanol;1-(3,4-dimethylphenyl)-2-[2-hydroxy-2-[3-methyl-4-(trifluoromethyl)phenyl]ethyl]sulfanylethanol;4-[1-hydroxy-2-[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]sulfanylethyl]-2-methylphenol;2-[2-hydroxy-2-[3-(hydroxymethyl)-2-methoxyphenyl]ethyl]sulfanyl-1-(2-methoxy-3-methylphenyl)ethanol;bis(2-[2-hydroxy-2-(4-methylphenyl)ethyl]sulfanyl-1-(4-methylphenyl)ethanol);2-[2-hydroxy-2-[3-methyl-5-(trifluoromethyl)phenyl]ethyl]sulfanyl-1-[3-methyl-5-(trifluoromethyl)phenyl]ethanol
CID 161169063
1-(3,4-Dimethylphenyl)-2-[2-hydroxy-2-[3-methyl-4-(trifluoromethyl)phenyl]ethyl]sulfanylethanol;4-[1-hydroxy-2-[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]sulfanylethyl]-2-methylphenol;2-[2-hydroxy-2-[3-(hydroxymethyl)-2-methoxyphenyl]ethyl]sulfanyl-1-(2-methoxy-3-methylphenyl)ethanol;bis(2-[2-hydroxy-2-(4-methylphenyl)ethyl]sulfanyl-1-(4-methylphenyl)ethanol);2-[2-hydroxy-2-[3-methyl-5-(trifluoromethyl)phenyl]ethyl]sulfanyl-1-[3-methyl-5-(trifluoromethyl)phenyl]ethanol;2-(2-hydroxy-2-phenylethyl)sulfanyl-1-phenylethanol
CID 161187688
2-[2-[3,5-Bis(trifluoromethyl)phenyl]-2-propylperoxyethyl]sulfanyl-1-[3-methyl-5-(trifluoromethyl)phenyl]ethanol;1-(3,4-dimethylphenyl)-2-[2-hydroxy-2-[3-methyl-4-(trifluoromethyl)phenyl]ethyl]sulfanylethanol;4-[1-hydroxy-2-[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]sulfanylethyl]-2-methylphenol;2-[2-hydroxy-2-[3-(hydroxymethyl)-2-methoxyphenyl]ethyl]sulfanyl-1-(2-methoxy-3-methylphenyl)ethanol;bis(2-[2-hydroxy-2-(4-methylphenyl)ethyl]sulfanyl-1-(4-methylphenyl)ethanol);2-[2-hydroxy-2-[3-methyl-5-(trifluoromethyl)phenyl]ethyl]sulfanyl-1-[3-methyl-5-(trifluoromethyl)phenyl]ethanol;methane
CID 161570466
(3R,4R,5S,6R)-2-[3-[[4-(cyclohexen-1-yl)phenyl]methyl]-4-methylphenyl]-6-methylsulfanyloxane-3,4,5-triol;(3R,4R,5S,6R)-2-[3-[[4-(4,4-difluorocyclohexen-1-yl)phenyl]methyl]-4-ethylphenyl]-6-methylsulfanyloxane-3,4,5-triol;(3R,4R,5S,6R)-2-[3-[[4-(4,4-difluorocyclohexen-1-yl)phenyl]methyl]-4-methoxyphenyl]-6-methylsulfanyloxane-3,4,5-triol;(3R,4R,5S,6R)-2-[3-[[4-(4,4-difluorocyclohexen-1-yl)phenyl]methyl]-4-methylphenyl]-6-methylsulfanyloxane-3,4,5-triol;(3R,4R,5S,6R)-2-[3-[[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]methyl]-4-methylphenyl]-6-methylsulfanyloxane-3,4,5-triol;(3R,4R,5S,6R)-2-[3-[[4-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)phenyl]methyl]-4-methylphenyl]-6-methylsulfanyloxane-3,4,5-triol
CID 162008250
21,21-Diphenyl-2,8,14,22-tetraoxa-5,11-dithiatetracyclo[13.12.0.017,26.018,23]heptacosa-1(15),16,18(23),24,26-pentaen-20-ol
CID 134842898

Frequently Asked Questions

What is the IUPAC name of 7,8-dimethoxy-3-(4-methoxyphenyl)-3,4-dihydro-1H-isothiochromen-4-ol;3,6-dimethyl-3-phenyl-1,4-dihydroisothiochromen-4-ol;3-(4-hydroxyphenyl)-7,8-dimethoxy-1-methyl-3,4-dihydro-1H-isothiochromen-4-ol;4-methoxy-3-(4-methoxyphenyl)-7-(trifluoromethoxy)-3,4-dihydro-1H-isothiochromene;6-methoxy-3-phenyl-3,4-dihydro-1H-isothiochromen-4-ol?
The IUPAC name of 7,8-dimethoxy-3-(4-methoxyphenyl)-3,4-dihydro-1H-isothiochromen-4-ol;3,6-dimethyl-3-phenyl-1,4-dihydroisothiochromen-4-ol;3-(4-hydroxyphenyl)-7,8-dimethoxy-1-methyl-3,4-dihydro-1H-isothiochromen-4-ol;4-methoxy-3-(4-methoxyphenyl)-7-(trifluoromethoxy)-3,4-dihydro-1H-isothiochromene;6-methoxy-3-phenyl-3,4-dihydro-1H-isothiochromen-4-ol (CID 159632150) is 7,8-dimethoxy-3-(4-methoxyphenyl)-3,4-dihydro-1H-isothiochromen-4-ol;3,6-dimethyl-3-phenyl-1,4-dihydroisothiochromen-4-ol;3-(4-hydroxyphenyl)-7,8-dimethoxy-1-methyl-3,4-dihydro-1H-isothiochromen-4-ol;4-methoxy-3-(4-methoxyphenyl)-7-(trifluoromethoxy)-3,4-dihydro-1H-isothiochromene;6-methoxy-3-phenyl-3,4-dihydro-1H-isothiochromen-4-ol.
What is the SMILES notation for 7,8-dimethoxy-3-(4-methoxyphenyl)-3,4-dihydro-1H-isothiochromen-4-ol;3,6-dimethyl-3-phenyl-1,4-dihydroisothiochromen-4-ol;3-(4-hydroxyphenyl)-7,8-dimethoxy-1-methyl-3,4-dihydro-1H-isothiochromen-4-ol;4-methoxy-3-(4-methoxyphenyl)-7-(trifluoromethoxy)-3,4-dihydro-1H-isothiochromene;6-methoxy-3-phenyl-3,4-dihydro-1H-isothiochromen-4-ol?
The canonical SMILES for 7,8-dimethoxy-3-(4-methoxyphenyl)-3,4-dihydro-1H-isothiochromen-4-ol;3,6-dimethyl-3-phenyl-1,4-dihydroisothiochromen-4-ol;3-(4-hydroxyphenyl)-7,8-dimethoxy-1-methyl-3,4-dihydro-1H-isothiochromen-4-ol;4-methoxy-3-(4-methoxyphenyl)-7-(trifluoromethoxy)-3,4-dihydro-1H-isothiochromene;6-methoxy-3-phenyl-3,4-dihydro-1H-isothiochromen-4-ol is COc1ccc(C2SCc3c(ccc(OC)c3OC)C2O)cc1.COc1ccc(C2SCc3cc(OC(F)(F)F)ccc3C2OC)cc1.COc1ccc2c(c1)C(O)C(c1ccccc1)SC2.COc1ccc2c(c1OC)C(C)SC(c1ccc(O)cc1)C2O.Cc1ccc2c(c1)C(O)C(C)(c1ccccc1)SC2.
What is the InChIKey of 7,8-dimethoxy-3-(4-methoxyphenyl)-3,4-dihydro-1H-isothiochromen-4-ol;3,6-dimethyl-3-phenyl-1,4-dihydroisothiochromen-4-ol;3-(4-hydroxyphenyl)-7,8-dimethoxy-1-methyl-3,4-dihydro-1H-isothiochromen-4-ol;4-methoxy-3-(4-methoxyphenyl)-7-(trifluoromethoxy)-3,4-dihydro-1H-isothiochromene;6-methoxy-3-phenyl-3,4-dihydro-1H-isothiochromen-4-ol?
The InChIKey is MPGMOAFLJLVVKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3O3S.2C18H20O4S.C17H18OS.C16H16O2S/c1-22-13-5-3-11(4-6-13)17-16(23-2)15-8-7-14(24-18(19,20)21)9-12(15)10-25-17;1-20-12-6-4-11(5-7-12)18-16(19)13-8-9-15(21-2)17(22-3)14(13)10-23-18;1-10-15-13(8-9-14(21-2)17(15)22-3)16(20)18(23-10)11-4-6-12(19)7-5-11;1-12-8-9-13-11-19-17(2,16(18)15(13)10-12)14-6-4-3-5-7-14;1-18-13-8-7-12-10-19-16(15(17)14(12)9-13)11-5-3-2-4-6-11/h3-9,16-17H,10H2,1-2H3;4-9,16,18-19H,10H2,1-3H3;4-10,16,18-20H,1-3H3;3-10,16,18H,11H2,1-2H3;2-9,15-17H,10H2,1H3.
What are the key properties of 7,8-dimethoxy-3-(4-methoxyphenyl)-3,4-dihydro-1H-isothiochromen-4-ol;3,6-dimethyl-3-phenyl-1,4-dihydroisothiochromen-4-ol;3-(4-hydroxyphenyl)-7,8-dimethoxy-1-methyl-3,4-dihydro-1H-isothiochromen-4-ol;4-methoxy-3-(4-methoxyphenyl)-7-(trifluoromethoxy)-3,4-dihydro-1H-isothiochromene;6-methoxy-3-phenyl-3,4-dihydro-1H-isothiochromen-4-ol?
7,8-dimethoxy-3-(4-methoxyphenyl)-3,4-dihydro-1H-isothiochromen-4-ol;3,6-dimethyl-3-phenyl-1,4-dihydroisothiochromen-4-ol;3-(4-hydroxyphenyl)-7,8-dimethoxy-1-methyl-3,4-dihydro-1H-isothiochromen-4-ol;4-methoxy-3-(4-methoxyphenyl)-7-(trifluoromethoxy)-3,4-dihydro-1H-isothiochromene;6-methoxy-3-phenyl-3,4-dihydro-1H-isothiochromen-4-ol has a molecular weight of 1578.00 g/mol, XLogP of 20.90, 14 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dimethoxy-3-(4-methoxyphenyl)-3,4-dihydro-1H-isothiochromen-4-ol;3,6-dimethyl-3-phenyl-1,4-dihydroisothiochromen-4-ol;3-(4-hydroxyphenyl)-7,8-dimethoxy-1-methyl-3,4-dihydro-1H-isothiochromen-4-ol;4-methoxy-3-(4-methoxyphenyl)-7-(trifluoromethoxy)-3,4-dihydro-1H-isothiochromene;6-methoxy-3-phenyl-3,4-dihydro-1H-isothiochromen-4-ol is sourced from PubChem (CID 159632150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).