4-[7-[[4-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;2-(2,4-dioxocyclohexyl)-4-[[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]methoxy]isoindole-1,3-dione;formic acid;methane;4-[7-[[6-(morpholin-4-ylmethyl)imidazo[1,2-a]pyridin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;3-[7-[[3-(morpholin-4-ylmethyl)-1H-pyrazol-5-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C166H170N18O32S — CID 162106229

About 4-[7-[[4-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;2-(2,4-dioxocyclohexyl)-4-[[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]methoxy]isoindole-1,3-dione;formic acid;methane;4-[7-[[6-(morpholin-4-ylmethyl)imidazo[1,2-a]pyridin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;3-[7-[[3-(morpholin-4-ylmethyl)-1H-pyrazol-5-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

4-[7-[[4-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;2-(2,4-dioxocyclohexyl)-4-[[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]methoxy]isoindole-1,3-dione;formic acid;methane;4-[7-[[6-(morpholin-4-ylmethyl)imidazo[1,2-a]pyridin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;3-[7-[[3-(morpholin-4-ylmethyl)-1H-pyrazol-5-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 162106229) has the molecular formula C166H170N18O32S and a molecular weight of 2961.35 g/mol. Its IUPAC name is 4-[7-[[4-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;2-(2,4-dioxocyclohexyl)-4-[[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]methoxy]isoindole-1,3-dione;formic acid;methane;4-[7-[[6-(morpholin-4-ylmethyl)imidazo[1,2-a]pyridin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;3-[7-[[3-(morpholin-4-ylmethyl)-1H-pyrazol-5-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 4-[7-[[4-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;2-(2,4-dioxocyclohexyl)-4-[[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]methoxy]isoindole-1,3-dione;formic acid;methane;4-[7-[[6-(morpholin-4-ylmethyl)imidazo[1,2-a]pyridin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;3-[7-[[3-(morpholin-4-ylmethyl)-1H-pyrazol-5-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 162106229
• Molecular Formula: C166H170N18O32S
• Molecular Weight: 2961.35 g/mol
• Exact Mass: 2959.19
• IUPAC Name: 4-[7-[[4-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;2-(2,4-dioxocyclohexyl)-4-[[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]methoxy]isoindole-1,3-dione;formic acid;methane;4-[7-[[6-(morpholin-4-ylmethyl)imidazo[1,2-a]pyridin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;3-[7-[[3-(morpholin-4-ylmethyl)-1H-pyrazol-5-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: C.O=C1CCC(N2C(=O)c3cccc(OCc4nc(CN5CCOCC5)cs4)c3C2=O)C(=O)C1.O=C1CCC(N2Cc3c(OCc4cc(CN5CCOCC5)n[nH]4)cccc3C2=O)C(=O)N1.O=C1CCC(N2Cc3c(OCc4ccc(CN5CCOc6ccccc65)cc4)cccc3C2=O)C(=O)C1.O=C1CCC(N2Cc3c(OCc4ccc(CN5CCOc6ccccc6C5)cc4)cccc3C2=O)C(=O)C1.O=C1CCC(N2Cc3c(OCc4ccc(CN5CCc6ccccc6C5)cc4)cccc3C2=O)C(=O)C1.O=C1CCC(N2Cc3c(OCc4cn5cc(CN6CCOCC6)ccc5n4)cccc3C2=O)C(=O)C1.O=CO
• InChI: InChI=1S/C31H30N2O5.C31H30N2O4.C30H28N2O5.C27H28N4O5.C23H23N3O6S.C22H25N5O5.CH2O2.CH4/c34-24-12-13-27(28(35)16-24)33-19-26-25(31(33)36)5-3-7-30(26)38-20-22-10-8-21(9-11-22)17-32-14-15-37-29-6-2-1-4-23(29)18-32;34-25-12-13-28(29(35)16-25)33-19-27-26(31(33)36)6-3-7-30(27)37-20-22-10-8-21(9-11-22)17-32-15-14-23-4-1-2-5-24(23)18-32;33-22-12-13-25(27(34)16-22)32-18-24-23(30(32)35)4-3-7-28(24)37-19-21-10-8-20(9-11-21)17-31-14-15-36-29-6-2-1-5-26(29)31;32-20-5-6-23(24(33)12-20)31-16-22-21(27(31)34)2-1-3-25(22)36-17-19-15-30-14-18(4-7-26(30)28-19)13-29-8-10-35-11-9-29;27-15-4-5-17(18(28)10-15)26-22(29)16-2-1-3-19(21(16)23(26)30)32-12-20-24-14(13-33-20)11-25-6-8-31-9-7-25;28-20-5-4-18(21(29)23-20)27-12-17-16(22(27)30)2-1-3-19(17)32-13-15-10-14(24-25-15)11-26-6-8-31-9-7-26;2-1-3;/h1-11,27H,12-20H2;1-11,28H,12-20H2;1-11,25H,12-19H2;1-4,7,14-15,23H,5-6,8-13,16-17H2;1-3,13,17H,4-12H2;1-3,10,18H,4-9,11-13H2,(H,24,25)(H,23,28,29);1H,(H,2,3);1H4
• InChIKey: ZFNWZKXBVCOVDP-UHFFFAOYSA-N
• XLogP: 18.24
• TPSA: 572.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 42
• Rotatable Bonds: 36
• Heavy Atoms: 217
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2961.35
LogP ≤ 5	18.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	42

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[7-[[4-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;2-(2,4-dioxocyclohexyl)-4-[[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]methoxy]isoindole-1,3-dione;formic acid;methane;4-[7-[[6-(morpholin-4-ylmethyl)imidazo[1,2-a]pyridin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;3-[7-[[3-(morpholin-4-ylmethyl)-1H-pyrazol-5-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 4-[7-[[4-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;2-(2,4-dioxocyclohexyl)-4-[[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]methoxy]isoindole-1,3-dione;formic acid;methane;4-[7-[[6-(morpholin-4-ylmethyl)imidazo[1,2-a]pyridin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;3-[7-[[3-(morpholin-4-ylmethyl)-1H-pyrazol-5-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 162106229) is 4-[7-[[4-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;2-(2,4-dioxocyclohexyl)-4-[[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]methoxy]isoindole-1,3-dione;formic acid;methane;4-[7-[[6-(morpholin-4-ylmethyl)imidazo[1,2-a]pyridin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;3-[7-[[3-(morpholin-4-ylmethyl)-1H-pyrazol-5-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 4-[7-[[4-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;2-(2,4-dioxocyclohexyl)-4-[[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]methoxy]isoindole-1,3-dione;formic acid;methane;4-[7-[[6-(morpholin-4-ylmethyl)imidazo[1,2-a]pyridin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;3-[7-[[3-(morpholin-4-ylmethyl)-1H-pyrazol-5-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 4-[7-[[4-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;2-(2,4-dioxocyclohexyl)-4-[[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]methoxy]isoindole-1,3-dione;formic acid;methane;4-[7-[[6-(morpholin-4-ylmethyl)imidazo[1,2-a]pyridin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;3-[7-[[3-(morpholin-4-ylmethyl)-1H-pyrazol-5-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is C.O=C1CCC(N2C(=O)c3cccc(OCc4nc(CN5CCOCC5)cs4)c3C2=O)C(=O)C1.O=C1CCC(N2Cc3c(OCc4cc(CN5CCOCC5)n[nH]4)cccc3C2=O)C(=O)N1.O=C1CCC(N2Cc3c(OCc4ccc(CN5CCOc6ccccc65)cc4)cccc3C2=O)C(=O)C1.O=C1CCC(N2Cc3c(OCc4ccc(CN5CCOc6ccccc6C5)cc4)cccc3C2=O)C(=O)C1.O=C1CCC(N2Cc3c(OCc4ccc(CN5CCc6ccccc6C5)cc4)cccc3C2=O)C(=O)C1.O=C1CCC(N2Cc3c(OCc4cn5cc(CN6CCOCC6)ccc5n4)cccc3C2=O)C(=O)C1.O=CO.

What is the InChIKey of 4-[7-[[4-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;2-(2,4-dioxocyclohexyl)-4-[[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]methoxy]isoindole-1,3-dione;formic acid;methane;4-[7-[[6-(morpholin-4-ylmethyl)imidazo[1,2-a]pyridin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;3-[7-[[3-(morpholin-4-ylmethyl)-1H-pyrazol-5-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is ZFNWZKXBVCOVDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N2O5.C31H30N2O4.C30H28N2O5.C27H28N4O5.C23H23N3O6S.C22H25N5O5.CH2O2.CH4/c34-24-12-13-27(28(35)16-24)33-19-26-25(31(33)36)5-3-7-30(26)38-20-22-10-8-21(9-11-22)17-32-14-15-37-29-6-2-1-4-23(29)18-32;34-25-12-13-28(29(35)16-25)33-19-27-26(31(33)36)6-3-7-30(27)37-20-22-10-8-21(9-11-22)17-32-15-14-23-4-1-2-5-24(23)18-32;33-22-12-13-25(27(34)16-22)32-18-24-23(30(32)35)4-3-7-28(24)37-19-21-10-8-20(9-11-21)17-31-14-15-36-29-6-2-1-5-26(29)31;32-20-5-6-23(24(33)12-20)31-16-22-21(27(31)34)2-1-3-25(22)36-17-19-15-30-14-18(4-7-26(30)28-19)13-29-8-10-35-11-9-29;27-15-4-5-17(18(28)10-15)26-22(29)16-2-1-3-19(21(16)23(26)30)32-12-20-24-14(13-33-20)11-25-6-8-31-9-7-25;28-20-5-4-18(21(29)23-20)27-12-17-16(22(27)30)2-1-3-19(17)32-13-15-10-14(24-25-15)11-26-6-8-31-9-7-26;2-1-3;/h1-11,27H,12-20H2;1-11,28H,12-20H2;1-11,25H,12-19H2;1-4,7,14-15,23H,5-6,8-13,16-17H2;1-3,13,17H,4-12H2;1-3,10,18H,4-9,11-13H2,(H,24,25)(H,23,28,29);1H,(H,2,3);1H4.

What are the key properties of 4-[7-[[4-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;2-(2,4-dioxocyclohexyl)-4-[[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]methoxy]isoindole-1,3-dione;formic acid;methane;4-[7-[[6-(morpholin-4-ylmethyl)imidazo[1,2-a]pyridin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;3-[7-[[3-(morpholin-4-ylmethyl)-1H-pyrazol-5-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

4-[7-[[4-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;2-(2,4-dioxocyclohexyl)-4-[[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]methoxy]isoindole-1,3-dione;formic acid;methane;4-[7-[[6-(morpholin-4-ylmethyl)imidazo[1,2-a]pyridin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;3-[7-[[3-(morpholin-4-ylmethyl)-1H-pyrazol-5-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 2961.35 g/mol, XLogP of 18.24, 36 rotatable bonds, 3 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-[[4-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;2-(2,4-dioxocyclohexyl)-4-[[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]methoxy]isoindole-1,3-dione;formic acid;methane;4-[7-[[6-(morpholin-4-ylmethyl)imidazo[1,2-a]pyridin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;3-[7-[[3-(morpholin-4-ylmethyl)-1H-pyrazol-5-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 162106229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).