4-propan-2-ylcinnoline;1-propan-2-yl-2,3-dihydroindole;4-propan-2-yl-2,3-dihydro-1H-indole;1-propan-2-ylimidazo[4,5-b]pyridine;3-propan-2-ylimidazo[4,5-b]pyridine;1-propan-2-ylimidazo[4,5-c]pyridine;3-propan-2-ylimidazo[4,5-c]pyridine;3-propan-2-ylimidazo[4,5-d]pyridazine;1-propan-2-ylindole;3-propan-2-yl-1H-indole;4-propan-2-yl-1H-indole;7-propan-2-yl-1H-indole;4-propan-2-yl-1H-isoindole;4-propan-2-yl-2H-isoquinolin-1-one;7-propan-2-ylpurine;bis(9-propan-2-ylpurine);4-propan-2-yl-1H-pyrrolo[2,3-b]pyridine;4-propan-2-yl-1H-quinolin-2-one

C190H229N41O2 — CID 157277182

IUPAC4-propan-2-ylcinnoline;1-propan-2-yl-2,3-dihydroindole;4-propan-2-yl-2,3-dihydro-1H-indole;1-propan-2-ylimidazo[4,5-b]pyridine;3-propan-2-ylimidazo[4,5-b]pyridine;1-propan-2-ylimidazo[4,5-c]pyridine;3-propan-2-ylimidazo[4,5-c]pyridine;3-propan-2-ylimidazo[4,5-d]pyridazine;1-propan-2-ylindole;3-propan-2-yl-1H-indole;4-propan-2-yl-1H-indole;7-propan-2-yl-1H-indole;4-propan-2-yl-1H-isoindole;4-propan-2-yl-2H-isoquinolin-1-one;7-propan-2-ylpurine;bis(9-propan-2-ylpurine);4-propan-2-yl-1H-pyrrolo[2,3-b]pyridine;4-propan-2-yl-1H-quinolin-2-one
SMILESCC(C)N1CCc2ccccc21.CC(C)c1c[nH]c(=O)c2ccccc12.CC(C)c1c[nH]c2ccccc12.CC(C)c1cc(=O)[nH]c2ccccc12.CC(C)c1cccc2[nH]ccc12.CC(C)c1cccc2c1C=NC2.CC(C)c1cccc2c1CCN2.CC(C)c1cccc2cc[nH]c12.CC(C)c1ccnc2[nH]ccc12.CC(C)c1cnnc2ccccc12.CC(C)n1ccc2ccccc21.CC(C)n1cnc2cccnc21.CC(C)n1cnc2ccncc21.CC(C)n1cnc2cnccc21.CC(C)n1cnc2cncnc21.CC(C)n1cnc2cncnc21.CC(C)n1cnc2cnncc21.CC(C)n1cnc2ncccc21.CC(C)n1cnc2ncncc21
InChIInChI=1S/2C12H13NO.C11H12N2.C11H13N.C11H15N.2C11H13N.C11H15N.2C11H13N.C10H12N2.4C9H11N3.4C8H10N4/c1-8(2)10-7-12(14)13-11-6-4-3-5-9(10)11;1-8(2)11-7-13-12(14)10-6-4-3-5-9(10)11;1-8(2)10-7-12-13-11-6-4-3-5-9(10)11;1-8(2)10-5-3-4-9-6-12-7-11(9)10;2*1-8(2)9-4-3-5-11-10(9)6-7-12-11;1-8(2)10-5-3-4-9-6-7-12-11(9)10;2*1-9(2)12-8-7-10-5-3-4-6-11(10)12;1-8(2)10-7-12-11-6-4-3-5-9(10)11;1-7(2)8-3-5-11-10-9(8)4-6-12-10;1-7(2)12-6-11-8-5-10-4-3-9(8)12;1-7(2)12-6-11-8-3-4-10-5-9(8)12;1-7(2)12-6-11-9-8(12)4-3-5-10-9;1-7(2)12-6-11-8-4-3-5-10-9(8)12;1-6(2)12-5-11-8-7(12)3-9-4-10-8;2*1-6(2)12-5-11-7-3-9-4-10-8(7)12;1-6(2)12-5-9-7-3-10-11-4-8(7)12/h2*3-8H,1-2H3,(H,13,14);3-8H,1-2H3;3-5,7-8H,6H2,1-2H3;3-5,8,12H,6-7H2,1-2H3;2*3-8,12H,1-2H3;3-6,9H,7-8H2,1-2H3;3-9H,1-2H3;3-8,12H,1-2H3;3-7H,1-2H3,(H,11,12);4*3-7H,1-2H3;4*3-6H,1-2H3
InChIKeyAZFYDQBGXNYRJQ-UHFFFAOYSA-N
MW3119.21 g/mol
LogP45.49
Rot. Bonds19

About 4-propan-2-ylcinnoline;1-propan-2-yl-2,3-dihydroindole;4-propan-2-yl-2,3-dihydro-1H-indole;1-propan-2-ylimidazo[4,5-b]pyridine;3-propan-2-ylimidazo[4,5-b]pyridine;1-propan-2-ylimidazo[4,5-c]pyridine;3-propan-2-ylimidazo[4,5-c]pyridine;3-propan-2-ylimidazo[4,5-d]pyridazine;1-propan-2-ylindole;3-propan-2-yl-1H-indole;4-propan-2-yl-1H-indole;7-propan-2-yl-1H-indole;4-propan-2-yl-1H-isoindole;4-propan-2-yl-2H-isoquinolin-1-one;7-propan-2-ylpurine;bis(9-propan-2-ylpurine);4-propan-2-yl-1H-pyrrolo[2,3-b]pyridine;4-propan-2-yl-1H-quinolin-2-one

4-propan-2-ylcinnoline;1-propan-2-yl-2,3-dihydroindole;4-propan-2-yl-2,3-dihydro-1H-indole;1-propan-2-ylimidazo[4,5-b]pyridine;3-propan-2-ylimidazo[4,5-b]pyridine;1-propan-2-ylimidazo[4,5-c]pyridine;3-propan-2-ylimidazo[4,5-c]pyridine;3-propan-2-ylimidazo[4,5-d]pyridazine;1-propan-2-ylindole;3-propan-2-yl-1H-indole;4-propan-2-yl-1H-indole;7-propan-2-yl-1H-indole;4-propan-2-yl-1H-isoindole;4-propan-2-yl-2H-isoquinolin-1-one;7-propan-2-ylpurine;bis(9-propan-2-ylpurine);4-propan-2-yl-1H-pyrrolo[2,3-b]pyridine;4-propan-2-yl-1H-quinolin-2-one (PubChem CID 157277182) has the molecular formula C190H229N41O2 and a molecular weight of 3119.21 g/mol. Its IUPAC name is 4-propan-2-ylcinnoline;1-propan-2-yl-2,3-dihydroindole;4-propan-2-yl-2,3-dihydro-1H-indole;1-propan-2-ylimidazo[4,5-b]pyridine;3-propan-2-ylimidazo[4,5-b]pyridine;1-propan-2-ylimidazo[4,5-c]pyridine;3-propan-2-ylimidazo[4,5-c]pyridine;3-propan-2-ylimidazo[4,5-d]pyridazine;1-propan-2-ylindole;3-propan-2-yl-1H-indole;4-propan-2-yl-1H-indole;7-propan-2-yl-1H-indole;4-propan-2-yl-1H-isoindole;4-propan-2-yl-2H-isoquinolin-1-one;7-propan-2-ylpurine;bis(9-propan-2-ylpurine);4-propan-2-yl-1H-pyrrolo[2,3-b]pyridine;4-propan-2-yl-1H-quinolin-2-one.

Molecular Properties

Compound Name4-propan-2-ylcinnoline;1-propan-2-yl-2,3-dihydroindole;4-propan-2-yl-2,3-dihydro-1H-indole;1-propan-2-ylimidazo[4,5-b]pyridine;3-propan-2-ylimidazo[4,5-b]pyridine;1-propan-2-ylimidazo[4,5-c]pyridine;3-propan-2-ylimidazo[4,5-c]pyridine;3-propan-2-ylimidazo[4,5-d]pyridazine;1-propan-2-ylindole;3-propan-2-yl-1H-indole;4-propan-2-yl-1H-indole;7-propan-2-yl-1H-indole;4-propan-2-yl-1H-isoindole;4-propan-2-yl-2H-isoquinolin-1-one;7-propan-2-ylpurine;bis(9-propan-2-ylpurine);4-propan-2-yl-1H-pyrrolo[2,3-b]pyridine;4-propan-2-yl-1H-quinolin-2-one
PubChem CID157277182
Molecular FormulaC190H229N41O2
Molecular Weight3119.21 g/mol
Exact Mass3116.91
IUPAC Name4-propan-2-ylcinnoline;1-propan-2-yl-2,3-dihydroindole;4-propan-2-yl-2,3-dihydro-1H-indole;1-propan-2-ylimidazo[4,5-b]pyridine;3-propan-2-ylimidazo[4,5-b]pyridine;1-propan-2-ylimidazo[4,5-c]pyridine;3-propan-2-ylimidazo[4,5-c]pyridine;3-propan-2-ylimidazo[4,5-d]pyridazine;1-propan-2-ylindole;3-propan-2-yl-1H-indole;4-propan-2-yl-1H-indole;7-propan-2-yl-1H-indole;4-propan-2-yl-1H-isoindole;4-propan-2-yl-2H-isoquinolin-1-one;7-propan-2-ylpurine;bis(9-propan-2-ylpurine);4-propan-2-yl-1H-pyrrolo[2,3-b]pyridine;4-propan-2-yl-1H-quinolin-2-one
SMILESCC(C)N1CCc2ccccc21.CC(C)c1c[nH]c(=O)c2ccccc12.CC(C)c1c[nH]c2ccccc12.CC(C)c1cc(=O)[nH]c2ccccc12.CC(C)c1cccc2[nH]ccc12.CC(C)c1cccc2c1C=NC2.CC(C)c1cccc2c1CCN2.CC(C)c1cccc2cc[nH]c12.CC(C)c1ccnc2[nH]ccc12.CC(C)c1cnnc2ccccc12.CC(C)n1ccc2ccccc21.CC(C)n1cnc2cccnc21.CC(C)n1cnc2ccncc21.CC(C)n1cnc2cnccc21.CC(C)n1cnc2cncnc21.CC(C)n1cnc2cncnc21.CC(C)n1cnc2cnncc21.CC(C)n1cnc2ncccc21.CC(C)n1cnc2ncncc21
InChIInChI=1S/2C12H13NO.C11H12N2.C11H13N.C11H15N.2C11H13N.C11H15N.2C11H13N.C10H12N2.4C9H11N3.4C8H10N4/c1-8(2)10-7-12(14)13-11-6-4-3-5-9(10)11;1-8(2)11-7-13-12(14)10-6-4-3-5-9(10)11;1-8(2)10-7-12-13-11-6-4-3-5-9(10)11;1-8(2)10-5-3-4-9-6-12-7-11(9)10;2*1-8(2)9-4-3-5-11-10(9)6-7-12-11;1-8(2)10-5-3-4-9-6-7-12-11(9)10;2*1-9(2)12-8-7-10-5-3-4-6-11(10)12;1-8(2)10-7-12-11-6-4-3-5-9(10)11;1-7(2)8-3-5-11-10-9(8)4-6-12-10;1-7(2)12-6-11-8-5-10-4-3-9(8)12;1-7(2)12-6-11-8-3-4-10-5-9(8)12;1-7(2)12-6-11-9-8(12)4-3-5-10-9;1-7(2)12-6-11-8-4-3-5-10-9(8)12;1-6(2)12-5-11-8-7(12)3-9-4-10-8;2*1-6(2)12-5-11-7-3-9-4-10-8(7)12;1-6(2)12-5-9-7-3-10-11-4-8(7)12/h2*3-8H,1-2H3,(H,13,14);3-8H,1-2H3;3-5,7-8H,6H2,1-2H3;3-5,8,12H,6-7H2,1-2H3;2*3-8,12H,1-2H3;3-6,9H,7-8H2,1-2H3;3-9H,1-2H3;3-8,12H,1-2H3;3-7H,1-2H3,(H,11,12);4*3-7H,1-2H3;4*3-6H,1-2H3
InChIKeyAZFYDQBGXNYRJQ-UHFFFAOYSA-N
XLogP45.49
TPSA497.35 Ų
H-Bond Donors7
H-Bond Acceptors37
Rotatable Bonds19
Heavy Atoms233
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003119.21
LogP ≤ 545.49
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1037

Analyze 4-propan-2-ylcinnoline;1-propan-2-yl-2,3-dihydroindole;4-propan-2-yl-2,3-dihydro-1H-indole;1-propan-2-ylimidazo[4,5-b]pyridine;3-propan-2-ylimidazo[4,5-b]pyridine;1-propan-2-ylimidazo[4,5-c]pyridine;3-propan-2-ylimidazo[4,5-c]pyridine;3-propan-2-ylimidazo[4,5-d]pyridazine;1-propan-2-ylindole;3-propan-2-yl-1H-indole;4-propan-2-yl-1H-indole;7-propan-2-yl-1H-indole;4-propan-2-yl-1H-isoindole;4-propan-2-yl-2H-isoquinolin-1-one;7-propan-2-ylpurine;bis(9-propan-2-ylpurine);4-propan-2-yl-1H-pyrrolo[2,3-b]pyridine;4-propan-2-yl-1H-quinolin-2-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-propan-2-ylcinnoline;1-propan-2-yl-2,3-dihydroindole;4-propan-2-yl-2,3-dihydro-1H-indole;1-propan-2-ylimidazo[4,5-b]pyridine;3-propan-2-ylimidazo[4,5-b]pyridine;1-propan-2-ylimidazo[4,5-c]pyridine;3-propan-2-ylimidazo[4,5-c]pyridine;3-propan-2-ylimidazo[4,5-d]pyridazine;1-propan-2-ylindole;3-propan-2-yl-1H-indole;4-propan-2-yl-1H-indole;7-propan-2-yl-1H-indole;4-propan-2-yl-1H-isoindole;4-propan-2-yl-2H-isoquinolin-1-one;7-propan-2-ylpurine;bis(9-propan-2-ylpurine);4-propan-2-yl-1H-pyrrolo[2,3-b]pyridine;4-propan-2-yl-1H-quinolin-2-one?
The IUPAC name of 4-propan-2-ylcinnoline;1-propan-2-yl-2,3-dihydroindole;4-propan-2-yl-2,3-dihydro-1H-indole;1-propan-2-ylimidazo[4,5-b]pyridine;3-propan-2-ylimidazo[4,5-b]pyridine;1-propan-2-ylimidazo[4,5-c]pyridine;3-propan-2-ylimidazo[4,5-c]pyridine;3-propan-2-ylimidazo[4,5-d]pyridazine;1-propan-2-ylindole;3-propan-2-yl-1H-indole;4-propan-2-yl-1H-indole;7-propan-2-yl-1H-indole;4-propan-2-yl-1H-isoindole;4-propan-2-yl-2H-isoquinolin-1-one;7-propan-2-ylpurine;bis(9-propan-2-ylpurine);4-propan-2-yl-1H-pyrrolo[2,3-b]pyridine;4-propan-2-yl-1H-quinolin-2-one (CID 157277182) is 4-propan-2-ylcinnoline;1-propan-2-yl-2,3-dihydroindole;4-propan-2-yl-2,3-dihydro-1H-indole;1-propan-2-ylimidazo[4,5-b]pyridine;3-propan-2-ylimidazo[4,5-b]pyridine;1-propan-2-ylimidazo[4,5-c]pyridine;3-propan-2-ylimidazo[4,5-c]pyridine;3-propan-2-ylimidazo[4,5-d]pyridazine;1-propan-2-ylindole;3-propan-2-yl-1H-indole;4-propan-2-yl-1H-indole;7-propan-2-yl-1H-indole;4-propan-2-yl-1H-isoindole;4-propan-2-yl-2H-isoquinolin-1-one;7-propan-2-ylpurine;bis(9-propan-2-ylpurine);4-propan-2-yl-1H-pyrrolo[2,3-b]pyridine;4-propan-2-yl-1H-quinolin-2-one.
What is the SMILES notation for 4-propan-2-ylcinnoline;1-propan-2-yl-2,3-dihydroindole;4-propan-2-yl-2,3-dihydro-1H-indole;1-propan-2-ylimidazo[4,5-b]pyridine;3-propan-2-ylimidazo[4,5-b]pyridine;1-propan-2-ylimidazo[4,5-c]pyridine;3-propan-2-ylimidazo[4,5-c]pyridine;3-propan-2-ylimidazo[4,5-d]pyridazine;1-propan-2-ylindole;3-propan-2-yl-1H-indole;4-propan-2-yl-1H-indole;7-propan-2-yl-1H-indole;4-propan-2-yl-1H-isoindole;4-propan-2-yl-2H-isoquinolin-1-one;7-propan-2-ylpurine;bis(9-propan-2-ylpurine);4-propan-2-yl-1H-pyrrolo[2,3-b]pyridine;4-propan-2-yl-1H-quinolin-2-one?
The canonical SMILES for 4-propan-2-ylcinnoline;1-propan-2-yl-2,3-dihydroindole;4-propan-2-yl-2,3-dihydro-1H-indole;1-propan-2-ylimidazo[4,5-b]pyridine;3-propan-2-ylimidazo[4,5-b]pyridine;1-propan-2-ylimidazo[4,5-c]pyridine;3-propan-2-ylimidazo[4,5-c]pyridine;3-propan-2-ylimidazo[4,5-d]pyridazine;1-propan-2-ylindole;3-propan-2-yl-1H-indole;4-propan-2-yl-1H-indole;7-propan-2-yl-1H-indole;4-propan-2-yl-1H-isoindole;4-propan-2-yl-2H-isoquinolin-1-one;7-propan-2-ylpurine;bis(9-propan-2-ylpurine);4-propan-2-yl-1H-pyrrolo[2,3-b]pyridine;4-propan-2-yl-1H-quinolin-2-one is CC(C)N1CCc2ccccc21.CC(C)c1c[nH]c(=O)c2ccccc12.CC(C)c1c[nH]c2ccccc12.CC(C)c1cc(=O)[nH]c2ccccc12.CC(C)c1cccc2[nH]ccc12.CC(C)c1cccc2c1C=NC2.CC(C)c1cccc2c1CCN2.CC(C)c1cccc2cc[nH]c12.CC(C)c1ccnc2[nH]ccc12.CC(C)c1cnnc2ccccc12.CC(C)n1ccc2ccccc21.CC(C)n1cnc2cccnc21.CC(C)n1cnc2ccncc21.CC(C)n1cnc2cnccc21.CC(C)n1cnc2cncnc21.CC(C)n1cnc2cncnc21.CC(C)n1cnc2cnncc21.CC(C)n1cnc2ncccc21.CC(C)n1cnc2ncncc21.
What is the InChIKey of 4-propan-2-ylcinnoline;1-propan-2-yl-2,3-dihydroindole;4-propan-2-yl-2,3-dihydro-1H-indole;1-propan-2-ylimidazo[4,5-b]pyridine;3-propan-2-ylimidazo[4,5-b]pyridine;1-propan-2-ylimidazo[4,5-c]pyridine;3-propan-2-ylimidazo[4,5-c]pyridine;3-propan-2-ylimidazo[4,5-d]pyridazine;1-propan-2-ylindole;3-propan-2-yl-1H-indole;4-propan-2-yl-1H-indole;7-propan-2-yl-1H-indole;4-propan-2-yl-1H-isoindole;4-propan-2-yl-2H-isoquinolin-1-one;7-propan-2-ylpurine;bis(9-propan-2-ylpurine);4-propan-2-yl-1H-pyrrolo[2,3-b]pyridine;4-propan-2-yl-1H-quinolin-2-one?
The InChIKey is AZFYDQBGXNYRJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H13NO.C11H12N2.C11H13N.C11H15N.2C11H13N.C11H15N.2C11H13N.C10H12N2.4C9H11N3.4C8H10N4/c1-8(2)10-7-12(14)13-11-6-4-3-5-9(10)11;1-8(2)11-7-13-12(14)10-6-4-3-5-9(10)11;1-8(2)10-7-12-13-11-6-4-3-5-9(10)11;1-8(2)10-5-3-4-9-6-12-7-11(9)10;2*1-8(2)9-4-3-5-11-10(9)6-7-12-11;1-8(2)10-5-3-4-9-6-7-12-11(9)10;2*1-9(2)12-8-7-10-5-3-4-6-11(10)12;1-8(2)10-7-12-11-6-4-3-5-9(10)11;1-7(2)8-3-5-11-10-9(8)4-6-12-10;1-7(2)12-6-11-8-5-10-4-3-9(8)12;1-7(2)12-6-11-8-3-4-10-5-9(8)12;1-7(2)12-6-11-9-8(12)4-3-5-10-9;1-7(2)12-6-11-8-4-3-5-10-9(8)12;1-6(2)12-5-11-8-7(12)3-9-4-10-8;2*1-6(2)12-5-11-7-3-9-4-10-8(7)12;1-6(2)12-5-9-7-3-10-11-4-8(7)12/h2*3-8H,1-2H3,(H,13,14);3-8H,1-2H3;3-5,7-8H,6H2,1-2H3;3-5,8,12H,6-7H2,1-2H3;2*3-8,12H,1-2H3;3-6,9H,7-8H2,1-2H3;3-9H,1-2H3;3-8,12H,1-2H3;3-7H,1-2H3,(H,11,12);4*3-7H,1-2H3;4*3-6H,1-2H3.
What are the key properties of 4-propan-2-ylcinnoline;1-propan-2-yl-2,3-dihydroindole;4-propan-2-yl-2,3-dihydro-1H-indole;1-propan-2-ylimidazo[4,5-b]pyridine;3-propan-2-ylimidazo[4,5-b]pyridine;1-propan-2-ylimidazo[4,5-c]pyridine;3-propan-2-ylimidazo[4,5-c]pyridine;3-propan-2-ylimidazo[4,5-d]pyridazine;1-propan-2-ylindole;3-propan-2-yl-1H-indole;4-propan-2-yl-1H-indole;7-propan-2-yl-1H-indole;4-propan-2-yl-1H-isoindole;4-propan-2-yl-2H-isoquinolin-1-one;7-propan-2-ylpurine;bis(9-propan-2-ylpurine);4-propan-2-yl-1H-pyrrolo[2,3-b]pyridine;4-propan-2-yl-1H-quinolin-2-one?
4-propan-2-ylcinnoline;1-propan-2-yl-2,3-dihydroindole;4-propan-2-yl-2,3-dihydro-1H-indole;1-propan-2-ylimidazo[4,5-b]pyridine;3-propan-2-ylimidazo[4,5-b]pyridine;1-propan-2-ylimidazo[4,5-c]pyridine;3-propan-2-ylimidazo[4,5-c]pyridine;3-propan-2-ylimidazo[4,5-d]pyridazine;1-propan-2-ylindole;3-propan-2-yl-1H-indole;4-propan-2-yl-1H-indole;7-propan-2-yl-1H-indole;4-propan-2-yl-1H-isoindole;4-propan-2-yl-2H-isoquinolin-1-one;7-propan-2-ylpurine;bis(9-propan-2-ylpurine);4-propan-2-yl-1H-pyrrolo[2,3-b]pyridine;4-propan-2-yl-1H-quinolin-2-one has a molecular weight of 3119.21 g/mol, XLogP of 45.49, 19 rotatable bonds, 7 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-ylcinnoline;1-propan-2-yl-2,3-dihydroindole;4-propan-2-yl-2,3-dihydro-1H-indole;1-propan-2-ylimidazo[4,5-b]pyridine;3-propan-2-ylimidazo[4,5-b]pyridine;1-propan-2-ylimidazo[4,5-c]pyridine;3-propan-2-ylimidazo[4,5-c]pyridine;3-propan-2-ylimidazo[4,5-d]pyridazine;1-propan-2-ylindole;3-propan-2-yl-1H-indole;4-propan-2-yl-1H-indole;7-propan-2-yl-1H-indole;4-propan-2-yl-1H-isoindole;4-propan-2-yl-2H-isoquinolin-1-one;7-propan-2-ylpurine;bis(9-propan-2-ylpurine);4-propan-2-yl-1H-pyrrolo[2,3-b]pyridine;4-propan-2-yl-1H-quinolin-2-one is sourced from PubChem (CID 157277182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).