2-tert-butyl-4-chloro-1-benzofuran;2-tert-butyl-7-chloro-1-benzofuran;2-tert-butyl-7-chloro-1-benzothiophene;2-tert-butyl-4-chloro-1-methylpyrrolo[3,2-c]pyridine;2-tert-butyl-7-chloro-1-methylpyrrolo[3,2-c]pyridine;2-tert-butyl-4-chloro-1H-pyrrolo[3,2-c]pyridine;2-tert-butyl-7-chloro-1H-pyrrolo[3,2-c]pyridine;2-tert-butyl-3-methylfuro[3,2-c]pyridine;2-tert-butyl-1-methylpyrrolo[3,2-b]pyridin-5-amine;2-tert-butyl-1-methylpyrrolo[3,2-b]pyridine;2-tert-butyl-1-methylpyrrolo[3,2-c]pyridin-4-amine;2-tert-butyl-1-methylpyrrolo[3,2-c]pyridine;2-tert-butyl-3-methylthieno[3,2-c]pyridine;5-tert-butylpyridin-2-amine;2-tert-butyl-1H-pyrrolo[3,2-b]pyridin-5-amine;2-tert-butyl-1H-pyrrolo[3,2-c]pyridin-4-amine

C185H235Cl7N28O3S2 — CID 158084383

About 2-tert-butyl-4-chloro-1-benzofuran;2-tert-butyl-7-chloro-1-benzofuran;2-tert-butyl-7-chloro-1-benzothiophene;2-tert-butyl-4-chloro-1-methylpyrrolo[3,2-c]pyridine;2-tert-butyl-7-chloro-1-methylpyrrolo[3,2-c]pyridine;2-tert-butyl-4-chloro-1H-pyrrolo[3,2-c]pyridine;2-tert-butyl-7-chloro-1H-pyrrolo[3,2-c]pyridine;2-tert-butyl-3-methylfuro[3,2-c]pyridine;2-tert-butyl-1-methylpyrrolo[3,2-b]pyridin-5-amine;2-tert-butyl-1-methylpyrrolo[3,2-b]pyridine;2-tert-butyl-1-methylpyrrolo[3,2-c]pyridin-4-amine;2-tert-butyl-1-methylpyrrolo[3,2-c]pyridine;2-tert-butyl-3-methylthieno[3,2-c]pyridine;5-tert-butylpyridin-2-amine;2-tert-butyl-1H-pyrrolo[3,2-b]pyridin-5-amine;2-tert-butyl-1H-pyrrolo[3,2-c]pyridin-4-amine

2-tert-butyl-4-chloro-1-benzofuran;2-tert-butyl-7-chloro-1-benzofuran;2-tert-butyl-7-chloro-1-benzothiophene;2-tert-butyl-4-chloro-1-methylpyrrolo[3,2-c]pyridine;2-tert-butyl-7-chloro-1-methylpyrrolo[3,2-c]pyridine;2-tert-butyl-4-chloro-1H-pyrrolo[3,2-c]pyridine;2-tert-butyl-7-chloro-1H-pyrrolo[3,2-c]pyridine;2-tert-butyl-3-methylfuro[3,2-c]pyridine;2-tert-butyl-1-methylpyrrolo[3,2-b]pyridin-5-amine;2-tert-butyl-1-methylpyrrolo[3,2-b]pyridine;2-tert-butyl-1-methylpyrrolo[3,2-c]pyridin-4-amine;2-tert-butyl-1-methylpyrrolo[3,2-c]pyridine;2-tert-butyl-3-methylthieno[3,2-c]pyridine;5-tert-butylpyridin-2-amine;2-tert-butyl-1H-pyrrolo[3,2-b]pyridin-5-amine;2-tert-butyl-1H-pyrrolo[3,2-c]pyridin-4-amine (PubChem CID 158084383) has the molecular formula C185H235Cl7N28O3S2 and a molecular weight of 3211.41 g/mol. Its IUPAC name is 2-tert-butyl-4-chloro-1-benzofuran;2-tert-butyl-7-chloro-1-benzofuran;2-tert-butyl-7-chloro-1-benzothiophene;2-tert-butyl-4-chloro-1-methylpyrrolo[3,2-c]pyridine;2-tert-butyl-7-chloro-1-methylpyrrolo[3,2-c]pyridine;2-tert-butyl-4-chloro-1H-pyrrolo[3,2-c]pyridine;2-tert-butyl-7-chloro-1H-pyrrolo[3,2-c]pyridine;2-tert-butyl-3-methylfuro[3,2-c]pyridine;2-tert-butyl-1-methylpyrrolo[3,2-b]pyridin-5-amine;2-tert-butyl-1-methylpyrrolo[3,2-b]pyridine;2-tert-butyl-1-methylpyrrolo[3,2-c]pyridin-4-amine;2-tert-butyl-1-methylpyrrolo[3,2-c]pyridine;2-tert-butyl-3-methylthieno[3,2-c]pyridine;5-tert-butylpyridin-2-amine;2-tert-butyl-1H-pyrrolo[3,2-b]pyridin-5-amine;2-tert-butyl-1H-pyrrolo[3,2-c]pyridin-4-amine.

Molecular Properties

• Compound Name: 2-tert-butyl-4-chloro-1-benzofuran;2-tert-butyl-7-chloro-1-benzofuran;2-tert-butyl-7-chloro-1-benzothiophene;2-tert-butyl-4-chloro-1-methylpyrrolo[3,2-c]pyridine;2-tert-butyl-7-chloro-1-methylpyrrolo[3,2-c]pyridine;2-tert-butyl-4-chloro-1H-pyrrolo[3,2-c]pyridine;2-tert-butyl-7-chloro-1H-pyrrolo[3,2-c]pyridine;2-tert-butyl-3-methylfuro[3,2-c]pyridine;2-tert-butyl-1-methylpyrrolo[3,2-b]pyridin-5-amine;2-tert-butyl-1-methylpyrrolo[3,2-b]pyridine;2-tert-butyl-1-methylpyrrolo[3,2-c]pyridin-4-amine;2-tert-butyl-1-methylpyrrolo[3,2-c]pyridine;2-tert-butyl-3-methylthieno[3,2-c]pyridine;5-tert-butylpyridin-2-amine;2-tert-butyl-1H-pyrrolo[3,2-b]pyridin-5-amine;2-tert-butyl-1H-pyrrolo[3,2-c]pyridin-4-amine
• PubChem CID: 158084383
• Molecular Formula: C185H235Cl7N28O3S2
• Molecular Weight: 3211.41 g/mol
• Exact Mass: 3205.64
• IUPAC Name: 2-tert-butyl-4-chloro-1-benzofuran;2-tert-butyl-7-chloro-1-benzofuran;2-tert-butyl-7-chloro-1-benzothiophene;2-tert-butyl-4-chloro-1-methylpyrrolo[3,2-c]pyridine;2-tert-butyl-7-chloro-1-methylpyrrolo[3,2-c]pyridine;2-tert-butyl-4-chloro-1H-pyrrolo[3,2-c]pyridine;2-tert-butyl-7-chloro-1H-pyrrolo[3,2-c]pyridine;2-tert-butyl-3-methylfuro[3,2-c]pyridine;2-tert-butyl-1-methylpyrrolo[3,2-b]pyridin-5-amine;2-tert-butyl-1-methylpyrrolo[3,2-b]pyridine;2-tert-butyl-1-methylpyrrolo[3,2-c]pyridin-4-amine;2-tert-butyl-1-methylpyrrolo[3,2-c]pyridine;2-tert-butyl-3-methylthieno[3,2-c]pyridine;5-tert-butylpyridin-2-amine;2-tert-butyl-1H-pyrrolo[3,2-b]pyridin-5-amine;2-tert-butyl-1H-pyrrolo[3,2-c]pyridin-4-amine
• SMILES: CC(C)(C)c1cc2c(Cl)cccc2o1.CC(C)(C)c1cc2c(Cl)nccc2[nH]1.CC(C)(C)c1cc2c(N)nccc2[nH]1.CC(C)(C)c1cc2cccc(Cl)c2o1.CC(C)(C)c1cc2cccc(Cl)c2s1.CC(C)(C)c1cc2cncc(Cl)c2[nH]1.CC(C)(C)c1cc2nc(N)ccc2[nH]1.CC(C)(C)c1ccc(N)nc1.Cc1c(C(C)(C)C)oc2ccncc12.Cc1c(C(C)(C)C)sc2ccncc12.Cn1c(C(C)(C)C)cc2c(Cl)nccc21.Cn1c(C(C)(C)C)cc2c(N)nccc21.Cn1c(C(C)(C)C)cc2cncc(Cl)c21.Cn1c(C(C)(C)C)cc2cnccc21.Cn1c(C(C)(C)C)cc2nc(N)ccc21.Cn1c(C(C)(C)C)cc2ncccc21
• InChI: InChI=1S/2C12H15ClN2.2C12H13ClO.C12H13ClS.2C12H17N3.2C12H16N2.C12H15NO.C12H15NS.2C11H13ClN2.2C11H15N3.C9H14N2/c1-12(2,3)10-5-8-6-14-7-9(13)11(8)15(10)4;1-12(2,3)10-7-8-9(15(10)4)5-6-14-11(8)13;1-12(2,3)11-7-8-9(13)5-4-6-10(8)14-11;2*1-12(2,3)10-7-8-5-4-6-9(13)11(8)14-10;1-12(2,3)10-7-8-9(15(10)4)5-6-14-11(8)13;1-12(2,3)10-7-8-9(15(10)4)5-6-11(13)14-8;1-12(2,3)11-7-9-8-13-6-5-10(9)14(11)4;1-12(2,3)11-8-9-10(14(11)4)6-5-7-13-9;2*1-8-9-7-13-6-5-10(9)14-11(8)12(2,3)4;1-11(2,3)9-4-7-5-13-6-8(12)10(7)14-9;2*1-11(2,3)9-6-7-8(14-9)4-5-13-10(7)12;1-11(2,3)9-6-8-7(13-9)4-5-10(12)14-8;1-9(2,3)7-4-5-8(10)11-6-7/h2*5-7H,1-4H3;3*4-7H,1-3H3;2*5-7H,1-4H3,(H2,13,14);2*5-8H,1-4H3;2*5-7H,1-4H3;2*4-6,14H,1-3H3;4-6,14H,1-3H3,(H2,12,13);4-6,13H,1-3H3,(H2,12,14);4-6H,1-3H3,(H2,10,11)
• InChIKey: FNIIJFXZPCWVGH-UHFFFAOYSA-N
• XLogP: 52.53
• TPSA: 429.83 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 29
• Heavy Atoms: 225
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3211.41
LogP ≤ 5	52.53
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-chloro-1-benzofuran;2-tert-butyl-7-chloro-1-benzofuran;2-tert-butyl-7-chloro-1-benzothiophene;2-tert-butyl-4-chloro-1-methylpyrrolo[3,2-c]pyridine;2-tert-butyl-7-chloro-1-methylpyrrolo[3,2-c]pyridine;2-tert-butyl-4-chloro-1H-pyrrolo[3,2-c]pyridine;2-tert-butyl-7-chloro-1H-pyrrolo[3,2-c]pyridine;2-tert-butyl-3-methylfuro[3,2-c]pyridine;2-tert-butyl-1-methylpyrrolo[3,2-b]pyridin-5-amine;2-tert-butyl-1-methylpyrrolo[3,2-b]pyridine;2-tert-butyl-1-methylpyrrolo[3,2-c]pyridin-4-amine;2-tert-butyl-1-methylpyrrolo[3,2-c]pyridine;2-tert-butyl-3-methylthieno[3,2-c]pyridine;5-tert-butylpyridin-2-amine;2-tert-butyl-1H-pyrrolo[3,2-b]pyridin-5-amine;2-tert-butyl-1H-pyrrolo[3,2-c]pyridin-4-amine?

The IUPAC name of 2-tert-butyl-4-chloro-1-benzofuran;2-tert-butyl-7-chloro-1-benzofuran;2-tert-butyl-7-chloro-1-benzothiophene;2-tert-butyl-4-chloro-1-methylpyrrolo[3,2-c]pyridine;2-tert-butyl-7-chloro-1-methylpyrrolo[3,2-c]pyridine;2-tert-butyl-4-chloro-1H-pyrrolo[3,2-c]pyridine;2-tert-butyl-7-chloro-1H-pyrrolo[3,2-c]pyridine;2-tert-butyl-3-methylfuro[3,2-c]pyridine;2-tert-butyl-1-methylpyrrolo[3,2-b]pyridin-5-amine;2-tert-butyl-1-methylpyrrolo[3,2-b]pyridine;2-tert-butyl-1-methylpyrrolo[3,2-c]pyridin-4-amine;2-tert-butyl-1-methylpyrrolo[3,2-c]pyridine;2-tert-butyl-3-methylthieno[3,2-c]pyridine;5-tert-butylpyridin-2-amine;2-tert-butyl-1H-pyrrolo[3,2-b]pyridin-5-amine;2-tert-butyl-1H-pyrrolo[3,2-c]pyridin-4-amine (CID 158084383) is 2-tert-butyl-4-chloro-1-benzofuran;2-tert-butyl-7-chloro-1-benzofuran;2-tert-butyl-7-chloro-1-benzothiophene;2-tert-butyl-4-chloro-1-methylpyrrolo[3,2-c]pyridine;2-tert-butyl-7-chloro-1-methylpyrrolo[3,2-c]pyridine;2-tert-butyl-4-chloro-1H-pyrrolo[3,2-c]pyridine;2-tert-butyl-7-chloro-1H-pyrrolo[3,2-c]pyridine;2-tert-butyl-3-methylfuro[3,2-c]pyridine;2-tert-butyl-1-methylpyrrolo[3,2-b]pyridin-5-amine;2-tert-butyl-1-methylpyrrolo[3,2-b]pyridine;2-tert-butyl-1-methylpyrrolo[3,2-c]pyridin-4-amine;2-tert-butyl-1-methylpyrrolo[3,2-c]pyridine;2-tert-butyl-3-methylthieno[3,2-c]pyridine;5-tert-butylpyridin-2-amine;2-tert-butyl-1H-pyrrolo[3,2-b]pyridin-5-amine;2-tert-butyl-1H-pyrrolo[3,2-c]pyridin-4-amine.

What is the SMILES notation for 2-tert-butyl-4-chloro-1-benzofuran;2-tert-butyl-7-chloro-1-benzofuran;2-tert-butyl-7-chloro-1-benzothiophene;2-tert-butyl-4-chloro-1-methylpyrrolo[3,2-c]pyridine;2-tert-butyl-7-chloro-1-methylpyrrolo[3,2-c]pyridine;2-tert-butyl-4-chloro-1H-pyrrolo[3,2-c]pyridine;2-tert-butyl-7-chloro-1H-pyrrolo[3,2-c]pyridine;2-tert-butyl-3-methylfuro[3,2-c]pyridine;2-tert-butyl-1-methylpyrrolo[3,2-b]pyridin-5-amine;2-tert-butyl-1-methylpyrrolo[3,2-b]pyridine;2-tert-butyl-1-methylpyrrolo[3,2-c]pyridin-4-amine;2-tert-butyl-1-methylpyrrolo[3,2-c]pyridine;2-tert-butyl-3-methylthieno[3,2-c]pyridine;5-tert-butylpyridin-2-amine;2-tert-butyl-1H-pyrrolo[3,2-b]pyridin-5-amine;2-tert-butyl-1H-pyrrolo[3,2-c]pyridin-4-amine?

The canonical SMILES for 2-tert-butyl-4-chloro-1-benzofuran;2-tert-butyl-7-chloro-1-benzofuran;2-tert-butyl-7-chloro-1-benzothiophene;2-tert-butyl-4-chloro-1-methylpyrrolo[3,2-c]pyridine;2-tert-butyl-7-chloro-1-methylpyrrolo[3,2-c]pyridine;2-tert-butyl-4-chloro-1H-pyrrolo[3,2-c]pyridine;2-tert-butyl-7-chloro-1H-pyrrolo[3,2-c]pyridine;2-tert-butyl-3-methylfuro[3,2-c]pyridine;2-tert-butyl-1-methylpyrrolo[3,2-b]pyridin-5-amine;2-tert-butyl-1-methylpyrrolo[3,2-b]pyridine;2-tert-butyl-1-methylpyrrolo[3,2-c]pyridin-4-amine;2-tert-butyl-1-methylpyrrolo[3,2-c]pyridine;2-tert-butyl-3-methylthieno[3,2-c]pyridine;5-tert-butylpyridin-2-amine;2-tert-butyl-1H-pyrrolo[3,2-b]pyridin-5-amine;2-tert-butyl-1H-pyrrolo[3,2-c]pyridin-4-amine is CC(C)(C)c1cc2c(Cl)cccc2o1.CC(C)(C)c1cc2c(Cl)nccc2[nH]1.CC(C)(C)c1cc2c(N)nccc2[nH]1.CC(C)(C)c1cc2cccc(Cl)c2o1.CC(C)(C)c1cc2cccc(Cl)c2s1.CC(C)(C)c1cc2cncc(Cl)c2[nH]1.CC(C)(C)c1cc2nc(N)ccc2[nH]1.CC(C)(C)c1ccc(N)nc1.Cc1c(C(C)(C)C)oc2ccncc12.Cc1c(C(C)(C)C)sc2ccncc12.Cn1c(C(C)(C)C)cc2c(Cl)nccc21.Cn1c(C(C)(C)C)cc2c(N)nccc21.Cn1c(C(C)(C)C)cc2cncc(Cl)c21.Cn1c(C(C)(C)C)cc2cnccc21.Cn1c(C(C)(C)C)cc2nc(N)ccc21.Cn1c(C(C)(C)C)cc2ncccc21.

What is the InChIKey of 2-tert-butyl-4-chloro-1-benzofuran;2-tert-butyl-7-chloro-1-benzofuran;2-tert-butyl-7-chloro-1-benzothiophene;2-tert-butyl-4-chloro-1-methylpyrrolo[3,2-c]pyridine;2-tert-butyl-7-chloro-1-methylpyrrolo[3,2-c]pyridine;2-tert-butyl-4-chloro-1H-pyrrolo[3,2-c]pyridine;2-tert-butyl-7-chloro-1H-pyrrolo[3,2-c]pyridine;2-tert-butyl-3-methylfuro[3,2-c]pyridine;2-tert-butyl-1-methylpyrrolo[3,2-b]pyridin-5-amine;2-tert-butyl-1-methylpyrrolo[3,2-b]pyridine;2-tert-butyl-1-methylpyrrolo[3,2-c]pyridin-4-amine;2-tert-butyl-1-methylpyrrolo[3,2-c]pyridine;2-tert-butyl-3-methylthieno[3,2-c]pyridine;5-tert-butylpyridin-2-amine;2-tert-butyl-1H-pyrrolo[3,2-b]pyridin-5-amine;2-tert-butyl-1H-pyrrolo[3,2-c]pyridin-4-amine?

The InChIKey is FNIIJFXZPCWVGH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H15ClN2.2C12H13ClO.C12H13ClS.2C12H17N3.2C12H16N2.C12H15NO.C12H15NS.2C11H13ClN2.2C11H15N3.C9H14N2/c1-12(2,3)10-5-8-6-14-7-9(13)11(8)15(10)4;1-12(2,3)10-7-8-9(15(10)4)5-6-14-11(8)13;1-12(2,3)11-7-8-9(13)5-4-6-10(8)14-11;2*1-12(2,3)10-7-8-5-4-6-9(13)11(8)14-10;1-12(2,3)10-7-8-9(15(10)4)5-6-14-11(8)13;1-12(2,3)10-7-8-9(15(10)4)5-6-11(13)14-8;1-12(2,3)11-7-9-8-13-6-5-10(9)14(11)4;1-12(2,3)11-8-9-10(14(11)4)6-5-7-13-9;2*1-8-9-7-13-6-5-10(9)14-11(8)12(2,3)4;1-11(2,3)9-4-7-5-13-6-8(12)10(7)14-9;2*1-11(2,3)9-6-7-8(14-9)4-5-13-10(7)12;1-11(2,3)9-6-8-7(13-9)4-5-10(12)14-8;1-9(2,3)7-4-5-8(10)11-6-7/h2*5-7H,1-4H3;3*4-7H,1-3H3;2*5-7H,1-4H3,(H2,13,14);2*5-8H,1-4H3;2*5-7H,1-4H3;2*4-6,14H,1-3H3;4-6,14H,1-3H3,(H2,12,13);4-6,13H,1-3H3,(H2,12,14);4-6H,1-3H3,(H2,10,11).

What are the key properties of 2-tert-butyl-4-chloro-1-benzofuran;2-tert-butyl-7-chloro-1-benzofuran;2-tert-butyl-7-chloro-1-benzothiophene;2-tert-butyl-4-chloro-1-methylpyrrolo[3,2-c]pyridine;2-tert-butyl-7-chloro-1-methylpyrrolo[3,2-c]pyridine;2-tert-butyl-4-chloro-1H-pyrrolo[3,2-c]pyridine;2-tert-butyl-7-chloro-1H-pyrrolo[3,2-c]pyridine;2-tert-butyl-3-methylfuro[3,2-c]pyridine;2-tert-butyl-1-methylpyrrolo[3,2-b]pyridin-5-amine;2-tert-butyl-1-methylpyrrolo[3,2-b]pyridine;2-tert-butyl-1-methylpyrrolo[3,2-c]pyridin-4-amine;2-tert-butyl-1-methylpyrrolo[3,2-c]pyridine;2-tert-butyl-3-methylthieno[3,2-c]pyridine;5-tert-butylpyridin-2-amine;2-tert-butyl-1H-pyrrolo[3,2-b]pyridin-5-amine;2-tert-butyl-1H-pyrrolo[3,2-c]pyridin-4-amine?

2-tert-butyl-4-chloro-1-benzofuran;2-tert-butyl-7-chloro-1-benzofuran;2-tert-butyl-7-chloro-1-benzothiophene;2-tert-butyl-4-chloro-1-methylpyrrolo[3,2-c]pyridine;2-tert-butyl-7-chloro-1-methylpyrrolo[3,2-c]pyridine;2-tert-butyl-4-chloro-1H-pyrrolo[3,2-c]pyridine;2-tert-butyl-7-chloro-1H-pyrrolo[3,2-c]pyridine;2-tert-butyl-3-methylfuro[3,2-c]pyridine;2-tert-butyl-1-methylpyrrolo[3,2-b]pyridin-5-amine;2-tert-butyl-1-methylpyrrolo[3,2-b]pyridine;2-tert-butyl-1-methylpyrrolo[3,2-c]pyridin-4-amine;2-tert-butyl-1-methylpyrrolo[3,2-c]pyridine;2-tert-butyl-3-methylthieno[3,2-c]pyridine;5-tert-butylpyridin-2-amine;2-tert-butyl-1H-pyrrolo[3,2-b]pyridin-5-amine;2-tert-butyl-1H-pyrrolo[3,2-c]pyridin-4-amine has a molecular weight of 3211.41 g/mol, XLogP of 52.53, 0 rotatable bonds, 9 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 2-tert-butyl-4-chloro-1-benzofuran;2-tert-butyl-7-chloro-1-benzofuran;2-tert-butyl-7-chloro-1-benzothiophene;2-tert-butyl-4-chloro-1-methylpyrrolo[3,2-c]pyridine;2-tert-butyl-7-chloro-1-methylpyrrolo[3,2-c]pyridine;2-tert-butyl-4-chloro-1H-pyrrolo[3,2-c]pyridine;2-tert-butyl-7-chloro-1H-pyrrolo[3,2-c]pyridine;2-tert-butyl-3-methylfuro[3,2-c]pyridine;2-tert-butyl-1-methylpyrrolo[3,2-b]pyridin-5-amine;2-tert-butyl-1-methylpyrrolo[3,2-b]pyridine;2-tert-butyl-1-methylpyrrolo[3,2-c]pyridin-4-amine;2-tert-butyl-1-methylpyrrolo[3,2-c]pyridine;2-tert-butyl-3-methylthieno[3,2-c]pyridine;5-tert-butylpyridin-2-amine;2-tert-butyl-1H-pyrrolo[3,2-b]pyridin-5-amine;2-tert-butyl-1H-pyrrolo[3,2-c]pyridin-4-amine is sourced from PubChem (CID 158084383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).