2-(6-acetyl-3-pyridinyl)-2-[4-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propylcarbamoyl]piperidin-1-yl]acetic acid;3,3-difluoro-1-(2-oxopropyl)-N-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]piperidine-4-carboxamide;N-[3-(6-ethyl-2-pyridinyl)propyl]-1-(2-oxopropyl)piperidine-4-carboxamide;2-(6-methyl-3-pyridinyl)-2-[4-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propylcarbamoyl]piperidin-1-yl]acetic acid;1-(2-oxopropyl)-N-(5-pyridin-2-ylpentyl)piperidine-4-carboxamide;1-[1-(2-oxo-1-pyridin-2-ylpropyl)piperidin-4-yl]-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentan-1-one;1-[1-(2-oxo-1-pyridin-3-ylpropyl)piperidin-4-yl]-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentan-1-one

C164H223F2N25O17 — CID 160953004

About 2-(6-acetyl-3-pyridinyl)-2-[4-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propylcarbamoyl]piperidin-1-yl]acetic acid;3,3-difluoro-1-(2-oxopropyl)-N-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]piperidine-4-carboxamide;N-[3-(6-ethyl-2-pyridinyl)propyl]-1-(2-oxopropyl)piperidine-4-carboxamide;2-(6-methyl-3-pyridinyl)-2-[4-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propylcarbamoyl]piperidin-1-yl]acetic acid;1-(2-oxopropyl)-N-(5-pyridin-2-ylpentyl)piperidine-4-carboxamide;1-[1-(2-oxo-1-pyridin-2-ylpropyl)piperidin-4-yl]-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentan-1-one;1-[1-(2-oxo-1-pyridin-3-ylpropyl)piperidin-4-yl]-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentan-1-one

2-(6-acetyl-3-pyridinyl)-2-[4-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propylcarbamoyl]piperidin-1-yl]acetic acid;3,3-difluoro-1-(2-oxopropyl)-N-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]piperidine-4-carboxamide;N-[3-(6-ethyl-2-pyridinyl)propyl]-1-(2-oxopropyl)piperidine-4-carboxamide;2-(6-methyl-3-pyridinyl)-2-[4-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propylcarbamoyl]piperidin-1-yl]acetic acid;1-(2-oxopropyl)-N-(5-pyridin-2-ylpentyl)piperidine-4-carboxamide;1-[1-(2-oxo-1-pyridin-2-ylpropyl)piperidin-4-yl]-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentan-1-one;1-[1-(2-oxo-1-pyridin-3-ylpropyl)piperidin-4-yl]-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentan-1-one (PubChem CID 160953004) has the molecular formula C164H223F2N25O17 and a molecular weight of 2854.74 g/mol. Its IUPAC name is 2-(6-acetyl-3-pyridinyl)-2-[4-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propylcarbamoyl]piperidin-1-yl]acetic acid;3,3-difluoro-1-(2-oxopropyl)-N-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]piperidine-4-carboxamide;N-[3-(6-ethyl-2-pyridinyl)propyl]-1-(2-oxopropyl)piperidine-4-carboxamide;2-(6-methyl-3-pyridinyl)-2-[4-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propylcarbamoyl]piperidin-1-yl]acetic acid;1-(2-oxopropyl)-N-(5-pyridin-2-ylpentyl)piperidine-4-carboxamide;1-[1-(2-oxo-1-pyridin-2-ylpropyl)piperidin-4-yl]-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentan-1-one;1-[1-(2-oxo-1-pyridin-3-ylpropyl)piperidin-4-yl]-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentan-1-one.

Molecular Properties

• Compound Name: 2-(6-acetyl-3-pyridinyl)-2-[4-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propylcarbamoyl]piperidin-1-yl]acetic acid;3,3-difluoro-1-(2-oxopropyl)-N-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]piperidine-4-carboxamide;N-[3-(6-ethyl-2-pyridinyl)propyl]-1-(2-oxopropyl)piperidine-4-carboxamide;2-(6-methyl-3-pyridinyl)-2-[4-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propylcarbamoyl]piperidin-1-yl]acetic acid;1-(2-oxopropyl)-N-(5-pyridin-2-ylpentyl)piperidine-4-carboxamide;1-[1-(2-oxo-1-pyridin-2-ylpropyl)piperidin-4-yl]-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentan-1-one;1-[1-(2-oxo-1-pyridin-3-ylpropyl)piperidin-4-yl]-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentan-1-one
• PubChem CID: 160953004
• Molecular Formula: C164H223F2N25O17
• Molecular Weight: 2854.74 g/mol
• Exact Mass: 2852.73
• IUPAC Name: 2-(6-acetyl-3-pyridinyl)-2-[4-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propylcarbamoyl]piperidin-1-yl]acetic acid;3,3-difluoro-1-(2-oxopropyl)-N-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]piperidine-4-carboxamide;N-[3-(6-ethyl-2-pyridinyl)propyl]-1-(2-oxopropyl)piperidine-4-carboxamide;2-(6-methyl-3-pyridinyl)-2-[4-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propylcarbamoyl]piperidin-1-yl]acetic acid;1-(2-oxopropyl)-N-(5-pyridin-2-ylpentyl)piperidine-4-carboxamide;1-[1-(2-oxo-1-pyridin-2-ylpropyl)piperidin-4-yl]-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentan-1-one;1-[1-(2-oxo-1-pyridin-3-ylpropyl)piperidin-4-yl]-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentan-1-one
• SMILES: CC(=O)C(c1ccccn1)N1CCC(C(=O)CCCCc2ccc3c(n2)NCCC3)CC1.CC(=O)C(c1cccnc1)N1CCC(C(=O)CCCCc2ccc3c(n2)NCCC3)CC1.CC(=O)CN1CCC(C(=O)NCCCCCc2ccccn2)CC1.CC(=O)CN1CCC(C(=O)NCCCc2ccc3c(n2)CCCC3)C(F)(F)C1.CC(=O)c1ccc(C(C(=O)O)N2CCC(C(=O)NCCCc3ccc4c(n3)CCCC4)CC2)cn1.CCc1cccc(CCCNC(=O)C2CCN(CC(C)=O)CC2)n1.Cc1ccc(C(C(=O)O)N2CCC(C(=O)NCCCc3ccc4c(n3)CCCC4)CC2)cn1
• InChI: InChI=1S/C27H34N4O4.C26H34N4O3.2C26H34N4O2.C21H29F2N3O2.2C19H29N3O2/c1-18(32)23-11-9-21(17-29-23)25(27(34)35)31-15-12-20(13-16-31)26(33)28-14-4-6-22-10-8-19-5-2-3-7-24(19)30-22;1-18-8-9-21(17-28-18)24(26(32)33)30-15-12-20(13-16-30)25(31)27-14-4-6-22-11-10-19-5-2-3-7-23(19)29-22;1-19(31)25(22-7-4-14-27-18-22)30-16-12-20(13-17-30)24(32)9-3-2-8-23-11-10-21-6-5-15-28-26(21)29-23;1-19(31)25(23-9-4-5-15-27-23)30-17-13-20(14-18-30)24(32)10-3-2-8-22-12-11-21-7-6-16-28-26(21)29-22;1-15(27)13-26-12-10-18(21(22,23)14-26)20(28)24-11-4-6-17-9-8-16-5-2-3-7-19(16)25-17;1-16(23)15-22-13-9-17(10-14-22)19(24)21-12-5-2-3-7-18-8-4-6-11-20-18;1-3-17-6-4-7-18(21-17)8-5-11-20-19(24)16-9-12-22(13-10-16)14-15(2)23/h8-11,17,20,25H,2-7,12-16H2,1H3,(H,28,33)(H,34,35);8-11,17,20,24H,2-7,12-16H2,1H3,(H,27,31)(H,32,33);4,7,10-11,14,18,20,25H,2-3,5-6,8-9,12-13,15-17H2,1H3,(H,28,29);4-5,9,11-12,15,20,25H,2-3,6-8,10,13-14,16-18H2,1H3,(H,28,29);8-9,18H,2-7,10-14H2,1H3,(H,24,28);4,6,8,11,17H,2-3,5,7,9-10,12-15H2,1H3,(H,21,24);4,6-7,16H,3,5,8-14H2,1-2H3,(H,20,24)
• InChIKey: SVZXTGNXGQJBSU-UHFFFAOYSA-N
• XLogP: 21.47
• TPSA: 545.19 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 35
• Rotatable Bonds: 59
• Heavy Atoms: 208
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2854.74
LogP ≤ 5	21.47
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(6-acetyl-3-pyridinyl)-2-[4-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propylcarbamoyl]piperidin-1-yl]acetic acid;3,3-difluoro-1-(2-oxopropyl)-N-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]piperidine-4-carboxamide;N-[3-(6-ethyl-2-pyridinyl)propyl]-1-(2-oxopropyl)piperidine-4-carboxamide;2-(6-methyl-3-pyridinyl)-2-[4-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propylcarbamoyl]piperidin-1-yl]acetic acid;1-(2-oxopropyl)-N-(5-pyridin-2-ylpentyl)piperidine-4-carboxamide;1-[1-(2-oxo-1-pyridin-2-ylpropyl)piperidin-4-yl]-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentan-1-one;1-[1-(2-oxo-1-pyridin-3-ylpropyl)piperidin-4-yl]-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentan-1-one?

The IUPAC name of 2-(6-acetyl-3-pyridinyl)-2-[4-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propylcarbamoyl]piperidin-1-yl]acetic acid;3,3-difluoro-1-(2-oxopropyl)-N-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]piperidine-4-carboxamide;N-[3-(6-ethyl-2-pyridinyl)propyl]-1-(2-oxopropyl)piperidine-4-carboxamide;2-(6-methyl-3-pyridinyl)-2-[4-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propylcarbamoyl]piperidin-1-yl]acetic acid;1-(2-oxopropyl)-N-(5-pyridin-2-ylpentyl)piperidine-4-carboxamide;1-[1-(2-oxo-1-pyridin-2-ylpropyl)piperidin-4-yl]-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentan-1-one;1-[1-(2-oxo-1-pyridin-3-ylpropyl)piperidin-4-yl]-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentan-1-one (CID 160953004) is 2-(6-acetyl-3-pyridinyl)-2-[4-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propylcarbamoyl]piperidin-1-yl]acetic acid;3,3-difluoro-1-(2-oxopropyl)-N-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]piperidine-4-carboxamide;N-[3-(6-ethyl-2-pyridinyl)propyl]-1-(2-oxopropyl)piperidine-4-carboxamide;2-(6-methyl-3-pyridinyl)-2-[4-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propylcarbamoyl]piperidin-1-yl]acetic acid;1-(2-oxopropyl)-N-(5-pyridin-2-ylpentyl)piperidine-4-carboxamide;1-[1-(2-oxo-1-pyridin-2-ylpropyl)piperidin-4-yl]-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentan-1-one;1-[1-(2-oxo-1-pyridin-3-ylpropyl)piperidin-4-yl]-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentan-1-one.

What is the SMILES notation for 2-(6-acetyl-3-pyridinyl)-2-[4-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propylcarbamoyl]piperidin-1-yl]acetic acid;3,3-difluoro-1-(2-oxopropyl)-N-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]piperidine-4-carboxamide;N-[3-(6-ethyl-2-pyridinyl)propyl]-1-(2-oxopropyl)piperidine-4-carboxamide;2-(6-methyl-3-pyridinyl)-2-[4-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propylcarbamoyl]piperidin-1-yl]acetic acid;1-(2-oxopropyl)-N-(5-pyridin-2-ylpentyl)piperidine-4-carboxamide;1-[1-(2-oxo-1-pyridin-2-ylpropyl)piperidin-4-yl]-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentan-1-one;1-[1-(2-oxo-1-pyridin-3-ylpropyl)piperidin-4-yl]-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentan-1-one?

The canonical SMILES for 2-(6-acetyl-3-pyridinyl)-2-[4-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propylcarbamoyl]piperidin-1-yl]acetic acid;3,3-difluoro-1-(2-oxopropyl)-N-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]piperidine-4-carboxamide;N-[3-(6-ethyl-2-pyridinyl)propyl]-1-(2-oxopropyl)piperidine-4-carboxamide;2-(6-methyl-3-pyridinyl)-2-[4-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propylcarbamoyl]piperidin-1-yl]acetic acid;1-(2-oxopropyl)-N-(5-pyridin-2-ylpentyl)piperidine-4-carboxamide;1-[1-(2-oxo-1-pyridin-2-ylpropyl)piperidin-4-yl]-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentan-1-one;1-[1-(2-oxo-1-pyridin-3-ylpropyl)piperidin-4-yl]-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentan-1-one is CC(=O)C(c1ccccn1)N1CCC(C(=O)CCCCc2ccc3c(n2)NCCC3)CC1.CC(=O)C(c1cccnc1)N1CCC(C(=O)CCCCc2ccc3c(n2)NCCC3)CC1.CC(=O)CN1CCC(C(=O)NCCCCCc2ccccn2)CC1.CC(=O)CN1CCC(C(=O)NCCCc2ccc3c(n2)CCCC3)C(F)(F)C1.CC(=O)c1ccc(C(C(=O)O)N2CCC(C(=O)NCCCc3ccc4c(n3)CCCC4)CC2)cn1.CCc1cccc(CCCNC(=O)C2CCN(CC(C)=O)CC2)n1.Cc1ccc(C(C(=O)O)N2CCC(C(=O)NCCCc3ccc4c(n3)CCCC4)CC2)cn1.

What is the InChIKey of 2-(6-acetyl-3-pyridinyl)-2-[4-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propylcarbamoyl]piperidin-1-yl]acetic acid;3,3-difluoro-1-(2-oxopropyl)-N-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]piperidine-4-carboxamide;N-[3-(6-ethyl-2-pyridinyl)propyl]-1-(2-oxopropyl)piperidine-4-carboxamide;2-(6-methyl-3-pyridinyl)-2-[4-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propylcarbamoyl]piperidin-1-yl]acetic acid;1-(2-oxopropyl)-N-(5-pyridin-2-ylpentyl)piperidine-4-carboxamide;1-[1-(2-oxo-1-pyridin-2-ylpropyl)piperidin-4-yl]-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentan-1-one;1-[1-(2-oxo-1-pyridin-3-ylpropyl)piperidin-4-yl]-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentan-1-one?

The InChIKey is SVZXTGNXGQJBSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O4.C26H34N4O3.2C26H34N4O2.C21H29F2N3O2.2C19H29N3O2/c1-18(32)23-11-9-21(17-29-23)25(27(34)35)31-15-12-20(13-16-31)26(33)28-14-4-6-22-10-8-19-5-2-3-7-24(19)30-22;1-18-8-9-21(17-28-18)24(26(32)33)30-15-12-20(13-16-30)25(31)27-14-4-6-22-11-10-19-5-2-3-7-23(19)29-22;1-19(31)25(22-7-4-14-27-18-22)30-16-12-20(13-17-30)24(32)9-3-2-8-23-11-10-21-6-5-15-28-26(21)29-23;1-19(31)25(23-9-4-5-15-27-23)30-17-13-20(14-18-30)24(32)10-3-2-8-22-12-11-21-7-6-16-28-26(21)29-22;1-15(27)13-26-12-10-18(21(22,23)14-26)20(28)24-11-4-6-17-9-8-16-5-2-3-7-19(16)25-17;1-16(23)15-22-13-9-17(10-14-22)19(24)21-12-5-2-3-7-18-8-4-6-11-20-18;1-3-17-6-4-7-18(21-17)8-5-11-20-19(24)16-9-12-22(13-10-16)14-15(2)23/h8-11,17,20,25H,2-7,12-16H2,1H3,(H,28,33)(H,34,35);8-11,17,20,24H,2-7,12-16H2,1H3,(H,27,31)(H,32,33);4,7,10-11,14,18,20,25H,2-3,5-6,8-9,12-13,15-17H2,1H3,(H,28,29);4-5,9,11-12,15,20,25H,2-3,6-8,10,13-14,16-18H2,1H3,(H,28,29);8-9,18H,2-7,10-14H2,1H3,(H,24,28);4,6,8,11,17H,2-3,5,7,9-10,12-15H2,1H3,(H,21,24);4,6-7,16H,3,5,8-14H2,1-2H3,(H,20,24).

What are the key properties of 2-(6-acetyl-3-pyridinyl)-2-[4-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propylcarbamoyl]piperidin-1-yl]acetic acid;3,3-difluoro-1-(2-oxopropyl)-N-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]piperidine-4-carboxamide;N-[3-(6-ethyl-2-pyridinyl)propyl]-1-(2-oxopropyl)piperidine-4-carboxamide;2-(6-methyl-3-pyridinyl)-2-[4-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propylcarbamoyl]piperidin-1-yl]acetic acid;1-(2-oxopropyl)-N-(5-pyridin-2-ylpentyl)piperidine-4-carboxamide;1-[1-(2-oxo-1-pyridin-2-ylpropyl)piperidin-4-yl]-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentan-1-one;1-[1-(2-oxo-1-pyridin-3-ylpropyl)piperidin-4-yl]-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentan-1-one?

2-(6-acetyl-3-pyridinyl)-2-[4-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propylcarbamoyl]piperidin-1-yl]acetic acid;3,3-difluoro-1-(2-oxopropyl)-N-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]piperidine-4-carboxamide;N-[3-(6-ethyl-2-pyridinyl)propyl]-1-(2-oxopropyl)piperidine-4-carboxamide;2-(6-methyl-3-pyridinyl)-2-[4-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propylcarbamoyl]piperidin-1-yl]acetic acid;1-(2-oxopropyl)-N-(5-pyridin-2-ylpentyl)piperidine-4-carboxamide;1-[1-(2-oxo-1-pyridin-2-ylpropyl)piperidin-4-yl]-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentan-1-one;1-[1-(2-oxo-1-pyridin-3-ylpropyl)piperidin-4-yl]-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentan-1-one has a molecular weight of 2854.74 g/mol, XLogP of 21.47, 59 rotatable bonds, 9 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(6-acetyl-3-pyridinyl)-2-[4-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propylcarbamoyl]piperidin-1-yl]acetic acid;3,3-difluoro-1-(2-oxopropyl)-N-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]piperidine-4-carboxamide;N-[3-(6-ethyl-2-pyridinyl)propyl]-1-(2-oxopropyl)piperidine-4-carboxamide;2-(6-methyl-3-pyridinyl)-2-[4-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propylcarbamoyl]piperidin-1-yl]acetic acid;1-(2-oxopropyl)-N-(5-pyridin-2-ylpentyl)piperidine-4-carboxamide;1-[1-(2-oxo-1-pyridin-2-ylpropyl)piperidin-4-yl]-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentan-1-one;1-[1-(2-oxo-1-pyridin-3-ylpropyl)piperidin-4-yl]-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentan-1-one is sourced from PubChem (CID 160953004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).