1-(2-chlorophenyl)-4-[4-[[6-(2H-pyrrol-5-yl)-2-pyridinyl]oxy]butyl]piperazine;1-(2,3-dichlorophenyl)-4-[4-[[6-(2H-pyrrol-5-yl)-2-pyridinyl]oxy]butyl]piperazine;1-(2-ethoxyphenyl)-4-[4-[[6-(2H-pyrrol-5-yl)-2-pyridinyl]oxy]butyl]piperazine;1-(3-methoxy-2-pyridinyl)-4-[4-[[6-(2H-pyrrol-5-yl)-2-pyridinyl]oxy]butyl]piperazine;2-[4-[4-[[6-(2H-pyrrol-5-yl)-2-pyridinyl]oxy]butyl]piperazin-1-yl]pyridine-3-carbonitrile

C117H140Cl3N23O7 — CID 158609388

IUPAC1-(2-chlorophenyl)-4-[4-[[6-(2H-pyrrol-5-yl)-2-pyridinyl]oxy]butyl]piperazine;1-(2,3-dichlorophenyl)-4-[4-[[6-(2H-pyrrol-5-yl)-2-pyridinyl]oxy]butyl]piperazine;1-(2-ethoxyphenyl)-4-[4-[[6-(2H-pyrrol-5-yl)-2-pyridinyl]oxy]butyl]piperazine;1-(3-methoxy-2-pyridinyl)-4-[4-[[6-(2H-pyrrol-5-yl)-2-pyridinyl]oxy]butyl]piperazine;2-[4-[4-[[6-(2H-pyrrol-5-yl)-2-pyridinyl]oxy]butyl]piperazin-1-yl]pyridine-3-carbonitrile
SMILESCCOc1ccccc1N1CCN(CCCCOc2cccc(C3=NCC=C3)n2)CC1.COc1cccnc1N1CCN(CCCCOc2cccc(C3=NCC=C3)n2)CC1.Clc1cccc(N2CCN(CCCCOc3cccc(C4=NCC=C4)n3)CC2)c1Cl.Clc1ccccc1N1CCN(CCCCOc2cccc(C3=NCC=C3)n2)CC1.N#Cc1cccnc1N1CCN(CCCCOc2cccc(C3=NCC=C3)n2)CC1
InChIInChI=1S/C25H32N4O2.C23H26Cl2N4O.C23H27ClN4O.C23H26N6O.C23H29N5O2/c1-2-30-24-12-4-3-11-23(24)29-18-16-28(17-19-29)15-5-6-20-31-25-13-7-9-22(27-25)21-10-8-14-26-21;24-18-6-3-9-21(23(18)25)29-15-13-28(14-16-29)12-1-2-17-30-22-10-4-7-20(27-22)19-8-5-11-26-19;24-19-7-1-2-10-22(19)28-16-14-27(15-17-28)13-3-4-18-29-23-11-5-8-21(26-23)20-9-6-12-25-20;24-18-19-6-4-11-26-23(19)29-15-13-28(14-16-29)12-1-2-17-30-22-9-3-7-21(27-22)20-8-5-10-25-20;1-29-21-9-6-12-25-23(21)28-16-14-27(15-17-28)13-2-3-18-30-22-10-4-7-20(26-22)19-8-5-11-24-19/h3-4,7-13H,2,5-6,14-20H2,1H3;3-10H,1-2,11-17H2;1-2,5-11H,3-4,12-18H2;3-9,11H,1-2,10,12-17H2;4-10,12H,2-3,11,13-18H2,1H3
InChIKeyHWQINPNQHDFNET-UHFFFAOYSA-N
MW2086.92 g/mol
LogP18.14
Rot. Bonds43

About 1-(2-chlorophenyl)-4-[4-[[6-(2H-pyrrol-5-yl)-2-pyridinyl]oxy]butyl]piperazine;1-(2,3-dichlorophenyl)-4-[4-[[6-(2H-pyrrol-5-yl)-2-pyridinyl]oxy]butyl]piperazine;1-(2-ethoxyphenyl)-4-[4-[[6-(2H-pyrrol-5-yl)-2-pyridinyl]oxy]butyl]piperazine;1-(3-methoxy-2-pyridinyl)-4-[4-[[6-(2H-pyrrol-5-yl)-2-pyridinyl]oxy]butyl]piperazine;2-[4-[4-[[6-(2H-pyrrol-5-yl)-2-pyridinyl]oxy]butyl]piperazin-1-yl]pyridine-3-carbonitrile

1-(2-chlorophenyl)-4-[4-[[6-(2H-pyrrol-5-yl)-2-pyridinyl]oxy]butyl]piperazine;1-(2,3-dichlorophenyl)-4-[4-[[6-(2H-pyrrol-5-yl)-2-pyridinyl]oxy]butyl]piperazine;1-(2-ethoxyphenyl)-4-[4-[[6-(2H-pyrrol-5-yl)-2-pyridinyl]oxy]butyl]piperazine;1-(3-methoxy-2-pyridinyl)-4-[4-[[6-(2H-pyrrol-5-yl)-2-pyridinyl]oxy]butyl]piperazine;2-[4-[4-[[6-(2H-pyrrol-5-yl)-2-pyridinyl]oxy]butyl]piperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 158609388) has the molecular formula C117H140Cl3N23O7 and a molecular weight of 2086.92 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-4-[4-[[6-(2H-pyrrol-5-yl)-2-pyridinyl]oxy]butyl]piperazine;1-(2,3-dichlorophenyl)-4-[4-[[6-(2H-pyrrol-5-yl)-2-pyridinyl]oxy]butyl]piperazine;1-(2-ethoxyphenyl)-4-[4-[[6-(2H-pyrrol-5-yl)-2-pyridinyl]oxy]butyl]piperazine;1-(3-methoxy-2-pyridinyl)-4-[4-[[6-(2H-pyrrol-5-yl)-2-pyridinyl]oxy]butyl]piperazine;2-[4-[4-[[6-(2H-pyrrol-5-yl)-2-pyridinyl]oxy]butyl]piperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name1-(2-chlorophenyl)-4-[4-[[6-(2H-pyrrol-5-yl)-2-pyridinyl]oxy]butyl]piperazine;1-(2,3-dichlorophenyl)-4-[4-[[6-(2H-pyrrol-5-yl)-2-pyridinyl]oxy]butyl]piperazine;1-(2-ethoxyphenyl)-4-[4-[[6-(2H-pyrrol-5-yl)-2-pyridinyl]oxy]butyl]piperazine;1-(3-methoxy-2-pyridinyl)-4-[4-[[6-(2H-pyrrol-5-yl)-2-pyridinyl]oxy]butyl]piperazine;2-[4-[4-[[6-(2H-pyrrol-5-yl)-2-pyridinyl]oxy]butyl]piperazin-1-yl]pyridine-3-carbonitrile
PubChem CID158609388
Molecular FormulaC117H140Cl3N23O7
Molecular Weight2086.92 g/mol
Exact Mass2084.04
IUPAC Name1-(2-chlorophenyl)-4-[4-[[6-(2H-pyrrol-5-yl)-2-pyridinyl]oxy]butyl]piperazine;1-(2,3-dichlorophenyl)-4-[4-[[6-(2H-pyrrol-5-yl)-2-pyridinyl]oxy]butyl]piperazine;1-(2-ethoxyphenyl)-4-[4-[[6-(2H-pyrrol-5-yl)-2-pyridinyl]oxy]butyl]piperazine;1-(3-methoxy-2-pyridinyl)-4-[4-[[6-(2H-pyrrol-5-yl)-2-pyridinyl]oxy]butyl]piperazine;2-[4-[4-[[6-(2H-pyrrol-5-yl)-2-pyridinyl]oxy]butyl]piperazin-1-yl]pyridine-3-carbonitrile
SMILESCCOc1ccccc1N1CCN(CCCCOc2cccc(C3=NCC=C3)n2)CC1.COc1cccnc1N1CCN(CCCCOc2cccc(C3=NCC=C3)n2)CC1.Clc1cccc(N2CCN(CCCCOc3cccc(C4=NCC=C4)n3)CC2)c1Cl.Clc1ccccc1N1CCN(CCCCOc2cccc(C3=NCC=C3)n2)CC1.N#Cc1cccnc1N1CCN(CCCCOc2cccc(C3=NCC=C3)n2)CC1
InChIInChI=1S/C25H32N4O2.C23H26Cl2N4O.C23H27ClN4O.C23H26N6O.C23H29N5O2/c1-2-30-24-12-4-3-11-23(24)29-18-16-28(17-19-29)15-5-6-20-31-25-13-7-9-22(27-25)21-10-8-14-26-21;24-18-6-3-9-21(23(18)25)29-15-13-28(14-16-29)12-1-2-17-30-22-10-4-7-20(27-22)19-8-5-11-26-19;24-19-7-1-2-10-22(19)28-16-14-27(15-17-28)13-3-4-18-29-23-11-5-8-21(26-23)20-9-6-12-25-20;24-18-19-6-4-11-26-23(19)29-15-13-28(14-16-29)12-1-2-17-30-22-9-3-7-21(27-22)20-8-5-10-25-20;1-29-21-9-6-12-25-23(21)28-16-14-27(15-17-28)13-2-3-18-30-22-10-4-7-20(26-22)19-8-5-11-24-19/h3-4,7-13H,2,5-6,14-20H2,1H3;3-10H,1-2,11-17H2;1-2,5-11H,3-4,12-18H2;3-9,11H,1-2,10,12-17H2;4-10,12H,2-3,11,13-18H2,1H3
InChIKeyHWQINPNQHDFNET-UHFFFAOYSA-N
XLogP18.14
TPSA272.83 Ų
H-Bond Donors
H-Bond Acceptors30
Rotatable Bonds43
Heavy Atoms150
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002086.92
LogP ≤ 518.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

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

Analyze 1-(2-chlorophenyl)-4-[4-[[6-(2H-pyrrol-5-yl)-2-pyridinyl]oxy]butyl]piperazine;1-(2,3-dichlorophenyl)-4-[4-[[6-(2H-pyrrol-5-yl)-2-pyridinyl]oxy]butyl]piperazine;1-(2-ethoxyphenyl)-4-[4-[[6-(2H-pyrrol-5-yl)-2-pyridinyl]oxy]butyl]piperazine;1-(3-methoxy-2-pyridinyl)-4-[4-[[6-(2H-pyrrol-5-yl)-2-pyridinyl]oxy]butyl]piperazine;2-[4-[4-[[6-(2H-pyrrol-5-yl)-2-pyridinyl]oxy]butyl]piperazin-1-yl]pyridine-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2,3-dichlorophenyl)-4-[4-[[6-(1H-pyrazol-5-yl)-2-pyridinyl]oxy]butyl]piperazine;1-(2-ethoxyphenyl)-4-[4-[[6-(1H-pyrazol-5-yl)-2-pyridinyl]oxy]butyl]piperazine;1-(3-methoxy-2-pyridinyl)-4-[4-[[6-(1H-pyrazol-5-yl)-2-pyridinyl]oxy]butyl]piperazine;2-[4-[4-[[6-(1H-pyrazol-5-yl)-2-pyridinyl]oxy]butyl]piperazin-1-yl]benzonitrile;2-[4-[4-[[6-(1H-pyrazol-5-yl)-2-pyridinyl]oxy]butyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 157168406
1-(2-chlorophenyl)-4-[4-[[6-(1H-pyrazol-5-yl)-2-pyridinyl]oxy]butyl]piperazine;1-(2,3-dichlorophenyl)-4-[4-[[6-(1H-pyrazol-5-yl)-2-pyridinyl]oxy]butyl]piperazine;1-(2-ethoxyphenyl)-4-[4-[[6-(1H-pyrazol-5-yl)-2-pyridinyl]oxy]butyl]piperazine;1-(3-methoxy-2-pyridinyl)-4-[4-[[6-(1H-pyrazol-5-yl)-2-pyridinyl]oxy]butyl]piperazine;2-[4-[4-[[6-(1H-pyrazol-5-yl)-2-pyridinyl]oxy]butyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 157190646
2-chloro-5-methylpyridine;4,6-dimethyl-2H-1,3-oxazine;2-methoxy-3-methylpyridine;2-methoxy-5-methylpyridine;2-methoxy-6-methylpyridine;5-methoxy-2-methylpyridine;3-methylpyridine;4-methylpyridine;4-(5-methyl-2-pyridinyl)morpholine
CID 158028736
2-[4-[4-(2,3-Dichlorophenyl)piperazin-1-yl]butoxy]quinolin-8-ol;2-[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]butoxy]quinolin-8-ol;2-[4-[4-(3-ethoxy-2-pyridinyl)piperazin-1-yl]butoxy]quinolin-8-ol;2-[4-[4-(8-hydroxyquinolin-2-yl)oxybutyl]piperazin-1-yl]pyridine-3-carbonitrile;2-[4-[4-(3-methoxy-2-pyridinyl)piperazin-1-yl]butoxy]quinolin-8-ol;2-[4-(4-naphthalen-1-ylpiperazin-1-yl)butoxy]quinolin-8-ol;2-[4-[4-(3-propoxy-2-pyridinyl)piperazin-1-yl]butoxy]quinolin-8-ol;2-[4-(4-pyridin-2-ylpiperazin-1-yl)butoxy]quinolin-8-ol
CID 159589152
3-[[3-(4-amino-4-methylpiperidin-1-yl)-5H-pyrrolo[3,4-b]pyrazin-7-yl]oxymethyl]pyridin-2-amine;1-[7-(2-chlorophenoxy)-5H-pyrrolo[3,4-b]pyrazin-3-yl]-4-methylpiperidin-4-amine;1-[7-[(2,3-dimethyl-4-pyridinyl)oxy]-5H-pyrrolo[3,4-b]pyrazin-3-yl]-4-methylpiperidin-4-amine;1-[7-(2-isocyanophenoxy)-5H-pyrrolo[3,4-b]pyrazin-3-yl]-4-methylpiperidin-4-amine;1-[7-[(3-isocyano-2-pyridinyl)oxy]-5H-pyrrolo[3,4-b]pyrazin-3-yl]-4-methylpiperidin-4-amine;methane;4-methyl-1-[7-(1-phenylethoxy)-5H-pyrrolo[3,4-b]pyrazin-3-yl]piperidin-4-amine
CID 160138221
2-chloro-5-methylpyridine;4,6-dimethyl-2H-1,3-oxazine;2-methoxy-3-methylpyridine;2-methoxy-5-methylpyridine;2-methoxy-6-methylpyridine;5-methoxy-2-methylpyridine;5-methyl-2-piperidin-1-ylpyridine;3-methylpyridine;4-methylpyridine;4-(5-methyl-2-pyridinyl)morpholine
CID 160574220

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-4-[4-[[6-(2H-pyrrol-5-yl)-2-pyridinyl]oxy]butyl]piperazine;1-(2,3-dichlorophenyl)-4-[4-[[6-(2H-pyrrol-5-yl)-2-pyridinyl]oxy]butyl]piperazine;1-(2-ethoxyphenyl)-4-[4-[[6-(2H-pyrrol-5-yl)-2-pyridinyl]oxy]butyl]piperazine;1-(3-methoxy-2-pyridinyl)-4-[4-[[6-(2H-pyrrol-5-yl)-2-pyridinyl]oxy]butyl]piperazine;2-[4-[4-[[6-(2H-pyrrol-5-yl)-2-pyridinyl]oxy]butyl]piperazin-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 1-(2-chlorophenyl)-4-[4-[[6-(2H-pyrrol-5-yl)-2-pyridinyl]oxy]butyl]piperazine;1-(2,3-dichlorophenyl)-4-[4-[[6-(2H-pyrrol-5-yl)-2-pyridinyl]oxy]butyl]piperazine;1-(2-ethoxyphenyl)-4-[4-[[6-(2H-pyrrol-5-yl)-2-pyridinyl]oxy]butyl]piperazine;1-(3-methoxy-2-pyridinyl)-4-[4-[[6-(2H-pyrrol-5-yl)-2-pyridinyl]oxy]butyl]piperazine;2-[4-[4-[[6-(2H-pyrrol-5-yl)-2-pyridinyl]oxy]butyl]piperazin-1-yl]pyridine-3-carbonitrile (CID 158609388) is 1-(2-chlorophenyl)-4-[4-[[6-(2H-pyrrol-5-yl)-2-pyridinyl]oxy]butyl]piperazine;1-(2,3-dichlorophenyl)-4-[4-[[6-(2H-pyrrol-5-yl)-2-pyridinyl]oxy]butyl]piperazine;1-(2-ethoxyphenyl)-4-[4-[[6-(2H-pyrrol-5-yl)-2-pyridinyl]oxy]butyl]piperazine;1-(3-methoxy-2-pyridinyl)-4-[4-[[6-(2H-pyrrol-5-yl)-2-pyridinyl]oxy]butyl]piperazine;2-[4-[4-[[6-(2H-pyrrol-5-yl)-2-pyridinyl]oxy]butyl]piperazin-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 1-(2-chlorophenyl)-4-[4-[[6-(2H-pyrrol-5-yl)-2-pyridinyl]oxy]butyl]piperazine;1-(2,3-dichlorophenyl)-4-[4-[[6-(2H-pyrrol-5-yl)-2-pyridinyl]oxy]butyl]piperazine;1-(2-ethoxyphenyl)-4-[4-[[6-(2H-pyrrol-5-yl)-2-pyridinyl]oxy]butyl]piperazine;1-(3-methoxy-2-pyridinyl)-4-[4-[[6-(2H-pyrrol-5-yl)-2-pyridinyl]oxy]butyl]piperazine;2-[4-[4-[[6-(2H-pyrrol-5-yl)-2-pyridinyl]oxy]butyl]piperazin-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 1-(2-chlorophenyl)-4-[4-[[6-(2H-pyrrol-5-yl)-2-pyridinyl]oxy]butyl]piperazine;1-(2,3-dichlorophenyl)-4-[4-[[6-(2H-pyrrol-5-yl)-2-pyridinyl]oxy]butyl]piperazine;1-(2-ethoxyphenyl)-4-[4-[[6-(2H-pyrrol-5-yl)-2-pyridinyl]oxy]butyl]piperazine;1-(3-methoxy-2-pyridinyl)-4-[4-[[6-(2H-pyrrol-5-yl)-2-pyridinyl]oxy]butyl]piperazine;2-[4-[4-[[6-(2H-pyrrol-5-yl)-2-pyridinyl]oxy]butyl]piperazin-1-yl]pyridine-3-carbonitrile is CCOc1ccccc1N1CCN(CCCCOc2cccc(C3=NCC=C3)n2)CC1.COc1cccnc1N1CCN(CCCCOc2cccc(C3=NCC=C3)n2)CC1.Clc1cccc(N2CCN(CCCCOc3cccc(C4=NCC=C4)n3)CC2)c1Cl.Clc1ccccc1N1CCN(CCCCOc2cccc(C3=NCC=C3)n2)CC1.N#Cc1cccnc1N1CCN(CCCCOc2cccc(C3=NCC=C3)n2)CC1.
What is the InChIKey of 1-(2-chlorophenyl)-4-[4-[[6-(2H-pyrrol-5-yl)-2-pyridinyl]oxy]butyl]piperazine;1-(2,3-dichlorophenyl)-4-[4-[[6-(2H-pyrrol-5-yl)-2-pyridinyl]oxy]butyl]piperazine;1-(2-ethoxyphenyl)-4-[4-[[6-(2H-pyrrol-5-yl)-2-pyridinyl]oxy]butyl]piperazine;1-(3-methoxy-2-pyridinyl)-4-[4-[[6-(2H-pyrrol-5-yl)-2-pyridinyl]oxy]butyl]piperazine;2-[4-[4-[[6-(2H-pyrrol-5-yl)-2-pyridinyl]oxy]butyl]piperazin-1-yl]pyridine-3-carbonitrile?
The InChIKey is HWQINPNQHDFNET-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O2.C23H26Cl2N4O.C23H27ClN4O.C23H26N6O.C23H29N5O2/c1-2-30-24-12-4-3-11-23(24)29-18-16-28(17-19-29)15-5-6-20-31-25-13-7-9-22(27-25)21-10-8-14-26-21;24-18-6-3-9-21(23(18)25)29-15-13-28(14-16-29)12-1-2-17-30-22-10-4-7-20(27-22)19-8-5-11-26-19;24-19-7-1-2-10-22(19)28-16-14-27(15-17-28)13-3-4-18-29-23-11-5-8-21(26-23)20-9-6-12-25-20;24-18-19-6-4-11-26-23(19)29-15-13-28(14-16-29)12-1-2-17-30-22-9-3-7-21(27-22)20-8-5-10-25-20;1-29-21-9-6-12-25-23(21)28-16-14-27(15-17-28)13-2-3-18-30-22-10-4-7-20(26-22)19-8-5-11-24-19/h3-4,7-13H,2,5-6,14-20H2,1H3;3-10H,1-2,11-17H2;1-2,5-11H,3-4,12-18H2;3-9,11H,1-2,10,12-17H2;4-10,12H,2-3,11,13-18H2,1H3.
What are the key properties of 1-(2-chlorophenyl)-4-[4-[[6-(2H-pyrrol-5-yl)-2-pyridinyl]oxy]butyl]piperazine;1-(2,3-dichlorophenyl)-4-[4-[[6-(2H-pyrrol-5-yl)-2-pyridinyl]oxy]butyl]piperazine;1-(2-ethoxyphenyl)-4-[4-[[6-(2H-pyrrol-5-yl)-2-pyridinyl]oxy]butyl]piperazine;1-(3-methoxy-2-pyridinyl)-4-[4-[[6-(2H-pyrrol-5-yl)-2-pyridinyl]oxy]butyl]piperazine;2-[4-[4-[[6-(2H-pyrrol-5-yl)-2-pyridinyl]oxy]butyl]piperazin-1-yl]pyridine-3-carbonitrile?
1-(2-chlorophenyl)-4-[4-[[6-(2H-pyrrol-5-yl)-2-pyridinyl]oxy]butyl]piperazine;1-(2,3-dichlorophenyl)-4-[4-[[6-(2H-pyrrol-5-yl)-2-pyridinyl]oxy]butyl]piperazine;1-(2-ethoxyphenyl)-4-[4-[[6-(2H-pyrrol-5-yl)-2-pyridinyl]oxy]butyl]piperazine;1-(3-methoxy-2-pyridinyl)-4-[4-[[6-(2H-pyrrol-5-yl)-2-pyridinyl]oxy]butyl]piperazine;2-[4-[4-[[6-(2H-pyrrol-5-yl)-2-pyridinyl]oxy]butyl]piperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 2086.92 g/mol, XLogP of 18.14, 43 rotatable bonds, 0 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-4-[4-[[6-(2H-pyrrol-5-yl)-2-pyridinyl]oxy]butyl]piperazine;1-(2,3-dichlorophenyl)-4-[4-[[6-(2H-pyrrol-5-yl)-2-pyridinyl]oxy]butyl]piperazine;1-(2-ethoxyphenyl)-4-[4-[[6-(2H-pyrrol-5-yl)-2-pyridinyl]oxy]butyl]piperazine;1-(3-methoxy-2-pyridinyl)-4-[4-[[6-(2H-pyrrol-5-yl)-2-pyridinyl]oxy]butyl]piperazine;2-[4-[4-[[6-(2H-pyrrol-5-yl)-2-pyridinyl]oxy]butyl]piperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 158609388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).