1-tert-butyl-3,3-difluoropyrrolidine;4-tert-butyl-2,6-dimethylmorpholine;1-tert-butyl-2,5-dimethylpyrrolidine;1-tert-butyl-3-ethylpiperidine;1-tert-butyl-2-ethylpyrrolidine;1-tert-butyl-4-methylpiperazine;1-tert-butyl-2-methylpiperidine;1-tert-butyl-3-methylpiperidine;1-tert-butyl-2-methylpyrrolidine;4-tert-butylmorpholine;4-tert-butylpiperazin-2-one;1-tert-butylpiperidine;1-tert-butylpiperidin-3-ol;1-tert-butylpiperidin-4-ol;(1-tert-butylpiperidin-2-yl)methanol;1-tert-butylpyrrolidine;1-tert-butylpyrrolidin-3-ol;bis(1-(1-tert-butylpyrrolidin-2-yl)ethanone)

C176H365F2N21O9 — CID 159652068

IUPAC1-tert-butyl-3,3-difluoropyrrolidine;4-tert-butyl-2,6-dimethylmorpholine;1-tert-butyl-2,5-dimethylpyrrolidine;1-tert-butyl-3-ethylpiperidine;1-tert-butyl-2-ethylpyrrolidine;1-tert-butyl-4-methylpiperazine;1-tert-butyl-2-methylpiperidine;1-tert-butyl-3-methylpiperidine;1-tert-butyl-2-methylpyrrolidine;4-tert-butylmorpholine;4-tert-butylpiperazin-2-one;1-tert-butylpiperidine;1-tert-butylpiperidin-3-ol;1-tert-butylpiperidin-4-ol;(1-tert-butylpiperidin-2-yl)methanol;1-tert-butylpyrrolidine;1-tert-butylpyrrolidin-3-ol;bis(1-(1-tert-butylpyrrolidin-2-yl)ethanone)
SMILESCC(=O)C1CCCN1C(C)(C)C.CC(=O)C1CCCN1C(C)(C)C.CC(C)(C)N1CCC(F)(F)C1.CC(C)(C)N1CCC(O)C1.CC(C)(C)N1CCC(O)CC1.CC(C)(C)N1CCCC(O)C1.CC(C)(C)N1CCCC1.CC(C)(C)N1CCCCC1.CC(C)(C)N1CCCCC1CO.CC(C)(C)N1CCNC(=O)C1.CC(C)(C)N1CCOCC1.CC1CCC(C)N1C(C)(C)C.CC1CCCCN1C(C)(C)C.CC1CCCN(C(C)(C)C)C1.CC1CCCN1C(C)(C)C.CC1CN(C(C)(C)C)CC(C)O1.CCC1CCCN(C(C)(C)C)C1.CCC1CCCN1C(C)(C)C.CN1CCN(C(C)(C)C)CC1
InChIInChI=1S/C11H23N.C10H21NO.2C10H19NO.C10H21NO.4C10H21N.C9H20N2.2C9H19NO.2C9H19N.C8H15F2N.C8H16N2O.2C8H17NO.C8H17N/c1-5-10-7-6-8-12(9-10)11(2,3)4;1-8-6-11(10(3,4)5)7-9(2)12-8;2*1-8(12)9-6-5-7-11(9)10(2,3)4;1-10(2,3)11-7-5-4-6-9(11)8-12;1-8-6-7-9(2)11(8)10(3,4)5;1-9-6-5-7-11(8-9)10(2,3)4;1-9-7-5-6-8-11(9)10(2,3)4;1-5-9-7-6-8-11(9)10(2,3)4;1-9(2,3)11-7-5-10(4)6-8-11;1-9(2,3)10-6-4-8(11)5-7-10;1-9(2,3)10-6-4-5-8(11)7-10;1-8-6-5-7-10(8)9(2,3)4;1-9(2,3)10-7-5-4-6-8-10;1-7(2,3)11-5-4-8(9,10)6-11;1-8(2,3)10-5-4-9-7(11)6-10;1-8(2,3)9-4-6-10-7-5-9;1-8(2,3)9-5-4-7(10)6-9;1-8(2,3)9-6-4-5-7-9/h10H,5-9H2,1-4H3;8-9H,6-7H2,1-5H3;2*9H,5-7H2,1-4H3;9,12H,4-8H2,1-3H3;8-9H,6-7H2,1-5H3;3*9H,5-8H2,1-4H3;5-8H2,1-4H3;2*8,11H,4-7H2,1-3H3;8H,5-7H2,1-4H3;4-8H2,1-3H3;4-6H2,1-3H3;4-6H2,1-3H3,(H,9,11);4-7H2,1-3H3;7,10H,4-6H2,1-3H3;4-7H2,1-3H3
InChIKeyMRRSJCLUHFZWJC-UHFFFAOYSA-N
MW2957.99 g/mol
LogP34.85
Rot. Bonds5

About 1-tert-butyl-3,3-difluoropyrrolidine;4-tert-butyl-2,6-dimethylmorpholine;1-tert-butyl-2,5-dimethylpyrrolidine;1-tert-butyl-3-ethylpiperidine;1-tert-butyl-2-ethylpyrrolidine;1-tert-butyl-4-methylpiperazine;1-tert-butyl-2-methylpiperidine;1-tert-butyl-3-methylpiperidine;1-tert-butyl-2-methylpyrrolidine;4-tert-butylmorpholine;4-tert-butylpiperazin-2-one;1-tert-butylpiperidine;1-tert-butylpiperidin-3-ol;1-tert-butylpiperidin-4-ol;(1-tert-butylpiperidin-2-yl)methanol;1-tert-butylpyrrolidine;1-tert-butylpyrrolidin-3-ol;bis(1-(1-tert-butylpyrrolidin-2-yl)ethanone)

1-tert-butyl-3,3-difluoropyrrolidine;4-tert-butyl-2,6-dimethylmorpholine;1-tert-butyl-2,5-dimethylpyrrolidine;1-tert-butyl-3-ethylpiperidine;1-tert-butyl-2-ethylpyrrolidine;1-tert-butyl-4-methylpiperazine;1-tert-butyl-2-methylpiperidine;1-tert-butyl-3-methylpiperidine;1-tert-butyl-2-methylpyrrolidine;4-tert-butylmorpholine;4-tert-butylpiperazin-2-one;1-tert-butylpiperidine;1-tert-butylpiperidin-3-ol;1-tert-butylpiperidin-4-ol;(1-tert-butylpiperidin-2-yl)methanol;1-tert-butylpyrrolidine;1-tert-butylpyrrolidin-3-ol;bis(1-(1-tert-butylpyrrolidin-2-yl)ethanone) (PubChem CID 159652068) has the molecular formula C176H365F2N21O9 and a molecular weight of 2957.99 g/mol. Its IUPAC name is 1-tert-butyl-3,3-difluoropyrrolidine;4-tert-butyl-2,6-dimethylmorpholine;1-tert-butyl-2,5-dimethylpyrrolidine;1-tert-butyl-3-ethylpiperidine;1-tert-butyl-2-ethylpyrrolidine;1-tert-butyl-4-methylpiperazine;1-tert-butyl-2-methylpiperidine;1-tert-butyl-3-methylpiperidine;1-tert-butyl-2-methylpyrrolidine;4-tert-butylmorpholine;4-tert-butylpiperazin-2-one;1-tert-butylpiperidine;1-tert-butylpiperidin-3-ol;1-tert-butylpiperidin-4-ol;(1-tert-butylpiperidin-2-yl)methanol;1-tert-butylpyrrolidine;1-tert-butylpyrrolidin-3-ol;bis(1-(1-tert-butylpyrrolidin-2-yl)ethanone).

Molecular Properties

Compound Name1-tert-butyl-3,3-difluoropyrrolidine;4-tert-butyl-2,6-dimethylmorpholine;1-tert-butyl-2,5-dimethylpyrrolidine;1-tert-butyl-3-ethylpiperidine;1-tert-butyl-2-ethylpyrrolidine;1-tert-butyl-4-methylpiperazine;1-tert-butyl-2-methylpiperidine;1-tert-butyl-3-methylpiperidine;1-tert-butyl-2-methylpyrrolidine;4-tert-butylmorpholine;4-tert-butylpiperazin-2-one;1-tert-butylpiperidine;1-tert-butylpiperidin-3-ol;1-tert-butylpiperidin-4-ol;(1-tert-butylpiperidin-2-yl)methanol;1-tert-butylpyrrolidine;1-tert-butylpyrrolidin-3-ol;bis(1-(1-tert-butylpyrrolidin-2-yl)ethanone)
PubChem CID159652068
Molecular FormulaC176H365F2N21O9
Molecular Weight2957.99 g/mol
Exact Mass2955.87
IUPAC Name1-tert-butyl-3,3-difluoropyrrolidine;4-tert-butyl-2,6-dimethylmorpholine;1-tert-butyl-2,5-dimethylpyrrolidine;1-tert-butyl-3-ethylpiperidine;1-tert-butyl-2-ethylpyrrolidine;1-tert-butyl-4-methylpiperazine;1-tert-butyl-2-methylpiperidine;1-tert-butyl-3-methylpiperidine;1-tert-butyl-2-methylpyrrolidine;4-tert-butylmorpholine;4-tert-butylpiperazin-2-one;1-tert-butylpiperidine;1-tert-butylpiperidin-3-ol;1-tert-butylpiperidin-4-ol;(1-tert-butylpiperidin-2-yl)methanol;1-tert-butylpyrrolidine;1-tert-butylpyrrolidin-3-ol;bis(1-(1-tert-butylpyrrolidin-2-yl)ethanone)
SMILESCC(=O)C1CCCN1C(C)(C)C.CC(=O)C1CCCN1C(C)(C)C.CC(C)(C)N1CCC(F)(F)C1.CC(C)(C)N1CCC(O)C1.CC(C)(C)N1CCC(O)CC1.CC(C)(C)N1CCCC(O)C1.CC(C)(C)N1CCCC1.CC(C)(C)N1CCCCC1.CC(C)(C)N1CCCCC1CO.CC(C)(C)N1CCNC(=O)C1.CC(C)(C)N1CCOCC1.CC1CCC(C)N1C(C)(C)C.CC1CCCCN1C(C)(C)C.CC1CCCN(C(C)(C)C)C1.CC1CCCN1C(C)(C)C.CC1CN(C(C)(C)C)CC(C)O1.CCC1CCCN(C(C)(C)C)C1.CCC1CCCN1C(C)(C)C.CN1CCN(C(C)(C)C)CC1
InChIInChI=1S/C11H23N.C10H21NO.2C10H19NO.C10H21NO.4C10H21N.C9H20N2.2C9H19NO.2C9H19N.C8H15F2N.C8H16N2O.2C8H17NO.C8H17N/c1-5-10-7-6-8-12(9-10)11(2,3)4;1-8-6-11(10(3,4)5)7-9(2)12-8;2*1-8(12)9-6-5-7-11(9)10(2,3)4;1-10(2,3)11-7-5-4-6-9(11)8-12;1-8-6-7-9(2)11(8)10(3,4)5;1-9-6-5-7-11(8-9)10(2,3)4;1-9-7-5-6-8-11(9)10(2,3)4;1-5-9-7-6-8-11(9)10(2,3)4;1-9(2,3)11-7-5-10(4)6-8-11;1-9(2,3)10-6-4-8(11)5-7-10;1-9(2,3)10-6-4-5-8(11)7-10;1-8-6-5-7-10(8)9(2,3)4;1-9(2,3)10-7-5-4-6-8-10;1-7(2,3)11-5-4-8(9,10)6-11;1-8(2,3)10-5-4-9-7(11)6-10;1-8(2,3)9-4-6-10-7-5-9;1-8(2,3)9-5-4-7(10)6-9;1-8(2,3)9-6-4-5-7-9/h10H,5-9H2,1-4H3;8-9H,6-7H2,1-5H3;2*9H,5-7H2,1-4H3;9,12H,4-8H2,1-3H3;8-9H,6-7H2,1-5H3;3*9H,5-8H2,1-4H3;5-8H2,1-4H3;2*8,11H,4-7H2,1-3H3;8H,5-7H2,1-4H3;4-8H2,1-3H3;4-6H2,1-3H3;4-6H2,1-3H3,(H,9,11);4-7H2,1-3H3;7,10H,4-6H2,1-3H3;4-7H2,1-3H3
InChIKeyMRRSJCLUHFZWJC-UHFFFAOYSA-N
XLogP34.85
TPSA227.42 Ų
H-Bond Donors5
H-Bond Acceptors29
Rotatable Bonds5
Heavy Atoms208
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002957.99
LogP ≤ 534.85
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1029

Analyze 1-tert-butyl-3,3-difluoropyrrolidine;4-tert-butyl-2,6-dimethylmorpholine;1-tert-butyl-2,5-dimethylpyrrolidine;1-tert-butyl-3-ethylpiperidine;1-tert-butyl-2-ethylpyrrolidine;1-tert-butyl-4-methylpiperazine;1-tert-butyl-2-methylpiperidine;1-tert-butyl-3-methylpiperidine;1-tert-butyl-2-methylpyrrolidine;4-tert-butylmorpholine;4-tert-butylpiperazin-2-one;1-tert-butylpiperidine;1-tert-butylpiperidin-3-ol;1-tert-butylpiperidin-4-ol;(1-tert-butylpiperidin-2-yl)methanol;1-tert-butylpyrrolidine;1-tert-butylpyrrolidin-3-ol;bis(1-(1-tert-butylpyrrolidin-2-yl)ethanone) 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 1-tert-butyl-3,3-difluoropyrrolidine;4-tert-butyl-2,6-dimethylmorpholine;1-tert-butyl-2,5-dimethylpyrrolidine;1-tert-butyl-3-ethylpiperidine;1-tert-butyl-2-ethylpyrrolidine;1-tert-butyl-4-methylpiperazine;1-tert-butyl-2-methylpiperidine;1-tert-butyl-3-methylpiperidine;1-tert-butyl-2-methylpyrrolidine;4-tert-butylmorpholine;4-tert-butylpiperazin-2-one;1-tert-butylpiperidine;1-tert-butylpiperidin-3-ol;1-tert-butylpiperidin-4-ol;(1-tert-butylpiperidin-2-yl)methanol;1-tert-butylpyrrolidine;1-tert-butylpyrrolidin-3-ol;bis(1-(1-tert-butylpyrrolidin-2-yl)ethanone)?
The IUPAC name of 1-tert-butyl-3,3-difluoropyrrolidine;4-tert-butyl-2,6-dimethylmorpholine;1-tert-butyl-2,5-dimethylpyrrolidine;1-tert-butyl-3-ethylpiperidine;1-tert-butyl-2-ethylpyrrolidine;1-tert-butyl-4-methylpiperazine;1-tert-butyl-2-methylpiperidine;1-tert-butyl-3-methylpiperidine;1-tert-butyl-2-methylpyrrolidine;4-tert-butylmorpholine;4-tert-butylpiperazin-2-one;1-tert-butylpiperidine;1-tert-butylpiperidin-3-ol;1-tert-butylpiperidin-4-ol;(1-tert-butylpiperidin-2-yl)methanol;1-tert-butylpyrrolidine;1-tert-butylpyrrolidin-3-ol;bis(1-(1-tert-butylpyrrolidin-2-yl)ethanone) (CID 159652068) is 1-tert-butyl-3,3-difluoropyrrolidine;4-tert-butyl-2,6-dimethylmorpholine;1-tert-butyl-2,5-dimethylpyrrolidine;1-tert-butyl-3-ethylpiperidine;1-tert-butyl-2-ethylpyrrolidine;1-tert-butyl-4-methylpiperazine;1-tert-butyl-2-methylpiperidine;1-tert-butyl-3-methylpiperidine;1-tert-butyl-2-methylpyrrolidine;4-tert-butylmorpholine;4-tert-butylpiperazin-2-one;1-tert-butylpiperidine;1-tert-butylpiperidin-3-ol;1-tert-butylpiperidin-4-ol;(1-tert-butylpiperidin-2-yl)methanol;1-tert-butylpyrrolidine;1-tert-butylpyrrolidin-3-ol;bis(1-(1-tert-butylpyrrolidin-2-yl)ethanone).
What is the SMILES notation for 1-tert-butyl-3,3-difluoropyrrolidine;4-tert-butyl-2,6-dimethylmorpholine;1-tert-butyl-2,5-dimethylpyrrolidine;1-tert-butyl-3-ethylpiperidine;1-tert-butyl-2-ethylpyrrolidine;1-tert-butyl-4-methylpiperazine;1-tert-butyl-2-methylpiperidine;1-tert-butyl-3-methylpiperidine;1-tert-butyl-2-methylpyrrolidine;4-tert-butylmorpholine;4-tert-butylpiperazin-2-one;1-tert-butylpiperidine;1-tert-butylpiperidin-3-ol;1-tert-butylpiperidin-4-ol;(1-tert-butylpiperidin-2-yl)methanol;1-tert-butylpyrrolidine;1-tert-butylpyrrolidin-3-ol;bis(1-(1-tert-butylpyrrolidin-2-yl)ethanone)?
The canonical SMILES for 1-tert-butyl-3,3-difluoropyrrolidine;4-tert-butyl-2,6-dimethylmorpholine;1-tert-butyl-2,5-dimethylpyrrolidine;1-tert-butyl-3-ethylpiperidine;1-tert-butyl-2-ethylpyrrolidine;1-tert-butyl-4-methylpiperazine;1-tert-butyl-2-methylpiperidine;1-tert-butyl-3-methylpiperidine;1-tert-butyl-2-methylpyrrolidine;4-tert-butylmorpholine;4-tert-butylpiperazin-2-one;1-tert-butylpiperidine;1-tert-butylpiperidin-3-ol;1-tert-butylpiperidin-4-ol;(1-tert-butylpiperidin-2-yl)methanol;1-tert-butylpyrrolidine;1-tert-butylpyrrolidin-3-ol;bis(1-(1-tert-butylpyrrolidin-2-yl)ethanone) is CC(=O)C1CCCN1C(C)(C)C.CC(=O)C1CCCN1C(C)(C)C.CC(C)(C)N1CCC(F)(F)C1.CC(C)(C)N1CCC(O)C1.CC(C)(C)N1CCC(O)CC1.CC(C)(C)N1CCCC(O)C1.CC(C)(C)N1CCCC1.CC(C)(C)N1CCCCC1.CC(C)(C)N1CCCCC1CO.CC(C)(C)N1CCNC(=O)C1.CC(C)(C)N1CCOCC1.CC1CCC(C)N1C(C)(C)C.CC1CCCCN1C(C)(C)C.CC1CCCN(C(C)(C)C)C1.CC1CCCN1C(C)(C)C.CC1CN(C(C)(C)C)CC(C)O1.CCC1CCCN(C(C)(C)C)C1.CCC1CCCN1C(C)(C)C.CN1CCN(C(C)(C)C)CC1.
What is the InChIKey of 1-tert-butyl-3,3-difluoropyrrolidine;4-tert-butyl-2,6-dimethylmorpholine;1-tert-butyl-2,5-dimethylpyrrolidine;1-tert-butyl-3-ethylpiperidine;1-tert-butyl-2-ethylpyrrolidine;1-tert-butyl-4-methylpiperazine;1-tert-butyl-2-methylpiperidine;1-tert-butyl-3-methylpiperidine;1-tert-butyl-2-methylpyrrolidine;4-tert-butylmorpholine;4-tert-butylpiperazin-2-one;1-tert-butylpiperidine;1-tert-butylpiperidin-3-ol;1-tert-butylpiperidin-4-ol;(1-tert-butylpiperidin-2-yl)methanol;1-tert-butylpyrrolidine;1-tert-butylpyrrolidin-3-ol;bis(1-(1-tert-butylpyrrolidin-2-yl)ethanone)?
The InChIKey is MRRSJCLUHFZWJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23N.C10H21NO.2C10H19NO.C10H21NO.4C10H21N.C9H20N2.2C9H19NO.2C9H19N.C8H15F2N.C8H16N2O.2C8H17NO.C8H17N/c1-5-10-7-6-8-12(9-10)11(2,3)4;1-8-6-11(10(3,4)5)7-9(2)12-8;2*1-8(12)9-6-5-7-11(9)10(2,3)4;1-10(2,3)11-7-5-4-6-9(11)8-12;1-8-6-7-9(2)11(8)10(3,4)5;1-9-6-5-7-11(8-9)10(2,3)4;1-9-7-5-6-8-11(9)10(2,3)4;1-5-9-7-6-8-11(9)10(2,3)4;1-9(2,3)11-7-5-10(4)6-8-11;1-9(2,3)10-6-4-8(11)5-7-10;1-9(2,3)10-6-4-5-8(11)7-10;1-8-6-5-7-10(8)9(2,3)4;1-9(2,3)10-7-5-4-6-8-10;1-7(2,3)11-5-4-8(9,10)6-11;1-8(2,3)10-5-4-9-7(11)6-10;1-8(2,3)9-4-6-10-7-5-9;1-8(2,3)9-5-4-7(10)6-9;1-8(2,3)9-6-4-5-7-9/h10H,5-9H2,1-4H3;8-9H,6-7H2,1-5H3;2*9H,5-7H2,1-4H3;9,12H,4-8H2,1-3H3;8-9H,6-7H2,1-5H3;3*9H,5-8H2,1-4H3;5-8H2,1-4H3;2*8,11H,4-7H2,1-3H3;8H,5-7H2,1-4H3;4-8H2,1-3H3;4-6H2,1-3H3;4-6H2,1-3H3,(H,9,11);4-7H2,1-3H3;7,10H,4-6H2,1-3H3;4-7H2,1-3H3.
What are the key properties of 1-tert-butyl-3,3-difluoropyrrolidine;4-tert-butyl-2,6-dimethylmorpholine;1-tert-butyl-2,5-dimethylpyrrolidine;1-tert-butyl-3-ethylpiperidine;1-tert-butyl-2-ethylpyrrolidine;1-tert-butyl-4-methylpiperazine;1-tert-butyl-2-methylpiperidine;1-tert-butyl-3-methylpiperidine;1-tert-butyl-2-methylpyrrolidine;4-tert-butylmorpholine;4-tert-butylpiperazin-2-one;1-tert-butylpiperidine;1-tert-butylpiperidin-3-ol;1-tert-butylpiperidin-4-ol;(1-tert-butylpiperidin-2-yl)methanol;1-tert-butylpyrrolidine;1-tert-butylpyrrolidin-3-ol;bis(1-(1-tert-butylpyrrolidin-2-yl)ethanone)?
1-tert-butyl-3,3-difluoropyrrolidine;4-tert-butyl-2,6-dimethylmorpholine;1-tert-butyl-2,5-dimethylpyrrolidine;1-tert-butyl-3-ethylpiperidine;1-tert-butyl-2-ethylpyrrolidine;1-tert-butyl-4-methylpiperazine;1-tert-butyl-2-methylpiperidine;1-tert-butyl-3-methylpiperidine;1-tert-butyl-2-methylpyrrolidine;4-tert-butylmorpholine;4-tert-butylpiperazin-2-one;1-tert-butylpiperidine;1-tert-butylpiperidin-3-ol;1-tert-butylpiperidin-4-ol;(1-tert-butylpiperidin-2-yl)methanol;1-tert-butylpyrrolidine;1-tert-butylpyrrolidin-3-ol;bis(1-(1-tert-butylpyrrolidin-2-yl)ethanone) has a molecular weight of 2957.99 g/mol, XLogP of 34.85, 5 rotatable bonds, 5 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3,3-difluoropyrrolidine;4-tert-butyl-2,6-dimethylmorpholine;1-tert-butyl-2,5-dimethylpyrrolidine;1-tert-butyl-3-ethylpiperidine;1-tert-butyl-2-ethylpyrrolidine;1-tert-butyl-4-methylpiperazine;1-tert-butyl-2-methylpiperidine;1-tert-butyl-3-methylpiperidine;1-tert-butyl-2-methylpyrrolidine;4-tert-butylmorpholine;4-tert-butylpiperazin-2-one;1-tert-butylpiperidine;1-tert-butylpiperidin-3-ol;1-tert-butylpiperidin-4-ol;(1-tert-butylpiperidin-2-yl)methanol;1-tert-butylpyrrolidine;1-tert-butylpyrrolidin-3-ol;bis(1-(1-tert-butylpyrrolidin-2-yl)ethanone) is sourced from PubChem (CID 159652068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).