[(2S,4S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxypiperidin-1-yl]-(5-methoxy-4-methyl-2-nitrophenyl)methanone;[(2S,4S)-4-hydroxy-2-(hydroxymethyl)piperidin-1-yl]-(5-methoxy-4-methyl-2-nitrophenyl)methanone;4-hydroxy-3-methoxybenzaldehyde;3-methoxy-4-methylbenzaldehyde;5-methoxy-4-methyl-2-nitrobenzaldehyde;5-methoxy-4-methyl-2-nitrobenzoic acid;methyl (2S,4S)-4-hydroxy-1-(5-methoxy-4-methyl-2-nitrobenzoyl)piperidine-2-carboxylate

C87H110N8O33Si — CID 160889144

IUPAC[(2S,4S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxypiperidin-1-yl]-(5-methoxy-4-methyl-2-nitrophenyl)methanone;[(2S,4S)-4-hydroxy-2-(hydroxymethyl)piperidin-1-yl]-(5-methoxy-4-methyl-2-nitrophenyl)methanone;4-hydroxy-3-methoxybenzaldehyde;3-methoxy-4-methylbenzaldehyde;5-methoxy-4-methyl-2-nitrobenzaldehyde;5-methoxy-4-methyl-2-nitrobenzoic acid;methyl (2S,4S)-4-hydroxy-1-(5-methoxy-4-methyl-2-nitrobenzoyl)piperidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](O)CCN1C(=O)c1cc(OC)c(C)cc1[N+](=O)[O-].COc1cc(C(=O)N2CC[C@H](O)C[C@H]2CO)c([N+](=O)[O-])cc1C.COc1cc(C(=O)N2CC[C@H](O)C[C@H]2CO[Si](C)(C)C(C)(C)C)c([N+](=O)[O-])cc1C.COc1cc(C(=O)O)c([N+](=O)[O-])cc1C.COc1cc(C=O)c([N+](=O)[O-])cc1C.COc1cc(C=O)ccc1C.COc1cc(C=O)ccc1O
InChIInChI=1S/C21H34N2O6Si.C16H20N2O7.C15H20N2O6.C9H9NO5.C9H9NO4.C9H10O2.C8H8O3/c1-14-10-18(23(26)27)17(12-19(14)28-5)20(25)22-9-8-16(24)11-15(22)13-29-30(6,7)21(2,3)4;1-9-6-12(18(22)23)11(8-14(9)24-2)15(20)17-5-4-10(19)7-13(17)16(21)25-3;1-9-5-13(17(21)22)12(7-14(9)23-2)15(20)16-4-3-11(19)6-10(16)8-18;1-5-3-7(10(13)14)6(9(11)12)4-8(5)15-2;1-6-3-8(10(12)13)7(5-11)4-9(6)14-2;1-7-3-4-8(6-10)5-9(7)11-2;1-11-8-4-6(5-9)2-3-7(8)10/h10,12,15-16,24H,8-9,11,13H2,1-7H3;6,8,10,13,19H,4-5,7H2,1-3H3;5,7,10-11,18-19H,3-4,6,8H2,1-2H3;3-4H,1-2H3,(H,11,12);3-5H,1-2H3;3-6H,1-2H3;2-5,10H,1H3/t15-,16-;10-,13-;10-,11-;;;;/m000..../s1
InChIKeySOAMOQFDTHTTJU-KHURHESXSA-N
MW1823.95 g/mol
LogP12.18
Rot. Bonds24

About [(2S,4S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxypiperidin-1-yl]-(5-methoxy-4-methyl-2-nitrophenyl)methanone;[(2S,4S)-4-hydroxy-2-(hydroxymethyl)piperidin-1-yl]-(5-methoxy-4-methyl-2-nitrophenyl)methanone;4-hydroxy-3-methoxybenzaldehyde;3-methoxy-4-methylbenzaldehyde;5-methoxy-4-methyl-2-nitrobenzaldehyde;5-methoxy-4-methyl-2-nitrobenzoic acid;methyl (2S,4S)-4-hydroxy-1-(5-methoxy-4-methyl-2-nitrobenzoyl)piperidine-2-carboxylate

[(2S,4S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxypiperidin-1-yl]-(5-methoxy-4-methyl-2-nitrophenyl)methanone;[(2S,4S)-4-hydroxy-2-(hydroxymethyl)piperidin-1-yl]-(5-methoxy-4-methyl-2-nitrophenyl)methanone;4-hydroxy-3-methoxybenzaldehyde;3-methoxy-4-methylbenzaldehyde;5-methoxy-4-methyl-2-nitrobenzaldehyde;5-methoxy-4-methyl-2-nitrobenzoic acid;methyl (2S,4S)-4-hydroxy-1-(5-methoxy-4-methyl-2-nitrobenzoyl)piperidine-2-carboxylate (PubChem CID 160889144) has the molecular formula C87H110N8O33Si and a molecular weight of 1823.95 g/mol. Its IUPAC name is [(2S,4S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxypiperidin-1-yl]-(5-methoxy-4-methyl-2-nitrophenyl)methanone;[(2S,4S)-4-hydroxy-2-(hydroxymethyl)piperidin-1-yl]-(5-methoxy-4-methyl-2-nitrophenyl)methanone;4-hydroxy-3-methoxybenzaldehyde;3-methoxy-4-methylbenzaldehyde;5-methoxy-4-methyl-2-nitrobenzaldehyde;5-methoxy-4-methyl-2-nitrobenzoic acid;methyl (2S,4S)-4-hydroxy-1-(5-methoxy-4-methyl-2-nitrobenzoyl)piperidine-2-carboxylate.

Molecular Properties

Compound Name[(2S,4S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxypiperidin-1-yl]-(5-methoxy-4-methyl-2-nitrophenyl)methanone;[(2S,4S)-4-hydroxy-2-(hydroxymethyl)piperidin-1-yl]-(5-methoxy-4-methyl-2-nitrophenyl)methanone;4-hydroxy-3-methoxybenzaldehyde;3-methoxy-4-methylbenzaldehyde;5-methoxy-4-methyl-2-nitrobenzaldehyde;5-methoxy-4-methyl-2-nitrobenzoic acid;methyl (2S,4S)-4-hydroxy-1-(5-methoxy-4-methyl-2-nitrobenzoyl)piperidine-2-carboxylate
PubChem CID160889144
Molecular FormulaC87H110N8O33Si
Molecular Weight1823.95 g/mol
Exact Mass1822.69
IUPAC Name[(2S,4S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxypiperidin-1-yl]-(5-methoxy-4-methyl-2-nitrophenyl)methanone;[(2S,4S)-4-hydroxy-2-(hydroxymethyl)piperidin-1-yl]-(5-methoxy-4-methyl-2-nitrophenyl)methanone;4-hydroxy-3-methoxybenzaldehyde;3-methoxy-4-methylbenzaldehyde;5-methoxy-4-methyl-2-nitrobenzaldehyde;5-methoxy-4-methyl-2-nitrobenzoic acid;methyl (2S,4S)-4-hydroxy-1-(5-methoxy-4-methyl-2-nitrobenzoyl)piperidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](O)CCN1C(=O)c1cc(OC)c(C)cc1[N+](=O)[O-].COc1cc(C(=O)N2CC[C@H](O)C[C@H]2CO)c([N+](=O)[O-])cc1C.COc1cc(C(=O)N2CC[C@H](O)C[C@H]2CO[Si](C)(C)C(C)(C)C)c([N+](=O)[O-])cc1C.COc1cc(C(=O)O)c([N+](=O)[O-])cc1C.COc1cc(C=O)c([N+](=O)[O-])cc1C.COc1cc(C=O)ccc1C.COc1cc(C=O)ccc1O
InChIInChI=1S/C21H34N2O6Si.C16H20N2O7.C15H20N2O6.C9H9NO5.C9H9NO4.C9H10O2.C8H8O3/c1-14-10-18(23(26)27)17(12-19(14)28-5)20(25)22-9-8-16(24)11-15(22)13-29-30(6,7)21(2,3)4;1-9-6-12(18(22)23)11(8-14(9)24-2)15(20)17-5-4-10(19)7-13(17)16(21)25-3;1-9-5-13(17(21)22)12(7-14(9)23-2)15(20)16-4-3-11(19)6-10(16)8-18;1-5-3-7(10(13)14)6(9(11)12)4-8(5)15-2;1-6-3-8(10(12)13)7(5-11)4-9(6)14-2;1-7-3-4-8(6-10)5-9(7)11-2;1-11-8-4-6(5-9)2-3-7(8)10/h10,12,15-16,24H,8-9,11,13H2,1-7H3;6,8,10,13,19H,4-5,7H2,1-3H3;5,7,10-11,18-19H,3-4,6,8H2,1-2H3;3-4H,1-2H3,(H,11,12);3-5H,1-2H3;3-6H,1-2H3;2-5,10H,1H3/t15-,16-;10-,13-;10-,11-;;;;/m000..../s1
InChIKeySOAMOQFDTHTTJU-KHURHESXSA-N
XLogP12.18
TPSA566.43 Ų
H-Bond Donors6
H-Bond Acceptors32
Rotatable Bonds24
Heavy Atoms129
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001823.95
LogP ≤ 512.18
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(2S,4S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxypiperidin-1-yl]-(5-methoxy-4-methyl-2-nitrophenyl)methanone;[(2S,4S)-4-hydroxy-2-(hydroxymethyl)piperidin-1-yl]-(5-methoxy-4-methyl-2-nitrophenyl)methanone;4-hydroxy-3-methoxybenzaldehyde;3-methoxy-4-methylbenzaldehyde;5-methoxy-4-methyl-2-nitrobenzaldehyde;5-methoxy-4-methyl-2-nitrobenzoic acid;methyl (2S,4S)-4-hydroxy-1-(5-methoxy-4-methyl-2-nitrobenzoyl)piperidine-2-carboxylate with MolForge

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Related Compounds

[(2S,4R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxypiperidin-1-yl]-(5-methoxy-4-methyl-2-nitrophenyl)methanone;[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(5-methoxy-4-methyl-2-nitrobenzoyl)-3,6-dihydro-2H-pyridin-4-yl] trifluoromethanesulfonate;(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(5-methoxy-4-methyl-2-nitrobenzoyl)piperidin-4-one;[(2S,4R)-4-hydroxy-2-(hydroxymethyl)piperidin-1-yl]-(5-methoxy-4-methyl-2-nitrophenyl)methanone;4-hydroxy-5-methoxy-2-nitrobenzaldehyde;bis(5-methoxy-4-methyl-2-nitrobenzaldehyde);5-methoxy-4-methyl-2-nitrobenzoic acid;methyl (2S,4R)-4-hydroxy-1-(5-methoxy-4-methyl-2-nitrobenzoyl)piperidine-2-carboxylate
CID 165100435
[(2S,4S)-4-hydroxy-2-(hydroxymethyl)piperidin-1-yl]-(5-methoxy-4-methyl-2-nitrophenyl)methanone
CID 159200028
[(2S,4R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxypyrrolidin-1-yl]-(5-methoxy-4-methyl-2-nitrophenyl)methanone
CID 90132571
(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(5-methoxy-4-methyl-2-nitrobenzoyl)piperidin-4-one
CID 157243365
4-(6-ethoxy-6-oxohexoxy)-5-methoxy-2-nitrobenzoic acid;ethyl 6-[5-amino-4-[(2S)-2-(hydroxymethyl)piperidine-1-carbonyl]-2-methoxyphenoxy]hexanoate;ethyl 6-(4-formyl-2-methoxy-5-nitrophenoxy)hexanoate;ethyl 6-(4-formyl-2-methoxyphenoxy)hexanoate;ethyl 6-[4-[(2S)-2-(hydroxymethyl)piperidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]hexanoate;4-hydroxy-3-methoxybenzaldehyde
CID 161053351
4-butoxy-5-methoxy-2-nitrobenzoic acid;methyl (2S,4S)-1-(4-butoxy-5-methoxy-2-nitrobenzoyl)-4-hydroxypiperidine-2-carboxylate
CID 159026122
(2S)-1-(4-butoxy-5-methoxy-2-nitrobenzoyl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]piperidin-4-one;(4-butoxy-5-methoxy-2-nitrophenyl)-[(2S,4S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxypiperidin-1-yl]methanone
CID 165029401
(4-hydroxy-5-methoxy-2-nitrophenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 11673777
methyl (2S)-1-(5-methoxy-4-methyl-2-nitrobenzoyl)piperidine-2-carboxylate
CID 161119246
2-[(3R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(4,5-dimethoxy-2-nitrobenzoyl)pyrrolidin-3-yl]-2-oxoacetaldehyde
CID 87506469
5-[5-amino-4-[(2S)-2-(hydroxymethyl)piperidine-1-carbonyl]-2-methoxyphenoxy]pentan-2-one;4-hydroxy-3-methoxybenzaldehyde;5-[4-[(2S)-2-(hydroxymethyl)piperidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]pentan-2-one;5-methoxy-2-nitro-4-(4-oxopentoxy)benzaldehyde;5-methoxy-2-nitro-4-(4-oxopentoxy)benzoic acid;3-methoxy-4-(4-oxopentoxy)benzaldehyde;prop-2-enyl N-[2-[(2S)-2-(hydroxymethyl)piperidine-1-carbonyl]-4-methoxy-5-(4-oxopentoxy)phenyl]carbamate
CID 157108829
[(2S,4R)-4-hydroxy-2-(hydroxymethyl)piperidin-1-yl]-[5-methoxy-2-nitro-4-tri(propan-2-yl)silyloxyphenyl]methanone
CID 164715949

Frequently Asked Questions

What is the IUPAC name of [(2S,4S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxypiperidin-1-yl]-(5-methoxy-4-methyl-2-nitrophenyl)methanone;[(2S,4S)-4-hydroxy-2-(hydroxymethyl)piperidin-1-yl]-(5-methoxy-4-methyl-2-nitrophenyl)methanone;4-hydroxy-3-methoxybenzaldehyde;3-methoxy-4-methylbenzaldehyde;5-methoxy-4-methyl-2-nitrobenzaldehyde;5-methoxy-4-methyl-2-nitrobenzoic acid;methyl (2S,4S)-4-hydroxy-1-(5-methoxy-4-methyl-2-nitrobenzoyl)piperidine-2-carboxylate?
The IUPAC name of [(2S,4S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxypiperidin-1-yl]-(5-methoxy-4-methyl-2-nitrophenyl)methanone;[(2S,4S)-4-hydroxy-2-(hydroxymethyl)piperidin-1-yl]-(5-methoxy-4-methyl-2-nitrophenyl)methanone;4-hydroxy-3-methoxybenzaldehyde;3-methoxy-4-methylbenzaldehyde;5-methoxy-4-methyl-2-nitrobenzaldehyde;5-methoxy-4-methyl-2-nitrobenzoic acid;methyl (2S,4S)-4-hydroxy-1-(5-methoxy-4-methyl-2-nitrobenzoyl)piperidine-2-carboxylate (CID 160889144) is [(2S,4S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxypiperidin-1-yl]-(5-methoxy-4-methyl-2-nitrophenyl)methanone;[(2S,4S)-4-hydroxy-2-(hydroxymethyl)piperidin-1-yl]-(5-methoxy-4-methyl-2-nitrophenyl)methanone;4-hydroxy-3-methoxybenzaldehyde;3-methoxy-4-methylbenzaldehyde;5-methoxy-4-methyl-2-nitrobenzaldehyde;5-methoxy-4-methyl-2-nitrobenzoic acid;methyl (2S,4S)-4-hydroxy-1-(5-methoxy-4-methyl-2-nitrobenzoyl)piperidine-2-carboxylate.
What is the SMILES notation for [(2S,4S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxypiperidin-1-yl]-(5-methoxy-4-methyl-2-nitrophenyl)methanone;[(2S,4S)-4-hydroxy-2-(hydroxymethyl)piperidin-1-yl]-(5-methoxy-4-methyl-2-nitrophenyl)methanone;4-hydroxy-3-methoxybenzaldehyde;3-methoxy-4-methylbenzaldehyde;5-methoxy-4-methyl-2-nitrobenzaldehyde;5-methoxy-4-methyl-2-nitrobenzoic acid;methyl (2S,4S)-4-hydroxy-1-(5-methoxy-4-methyl-2-nitrobenzoyl)piperidine-2-carboxylate?
The canonical SMILES for [(2S,4S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxypiperidin-1-yl]-(5-methoxy-4-methyl-2-nitrophenyl)methanone;[(2S,4S)-4-hydroxy-2-(hydroxymethyl)piperidin-1-yl]-(5-methoxy-4-methyl-2-nitrophenyl)methanone;4-hydroxy-3-methoxybenzaldehyde;3-methoxy-4-methylbenzaldehyde;5-methoxy-4-methyl-2-nitrobenzaldehyde;5-methoxy-4-methyl-2-nitrobenzoic acid;methyl (2S,4S)-4-hydroxy-1-(5-methoxy-4-methyl-2-nitrobenzoyl)piperidine-2-carboxylate is COC(=O)[C@@H]1C[C@@H](O)CCN1C(=O)c1cc(OC)c(C)cc1[N+](=O)[O-].COc1cc(C(=O)N2CC[C@H](O)C[C@H]2CO)c([N+](=O)[O-])cc1C.COc1cc(C(=O)N2CC[C@H](O)C[C@H]2CO[Si](C)(C)C(C)(C)C)c([N+](=O)[O-])cc1C.COc1cc(C(=O)O)c([N+](=O)[O-])cc1C.COc1cc(C=O)c([N+](=O)[O-])cc1C.COc1cc(C=O)ccc1C.COc1cc(C=O)ccc1O.
What is the InChIKey of [(2S,4S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxypiperidin-1-yl]-(5-methoxy-4-methyl-2-nitrophenyl)methanone;[(2S,4S)-4-hydroxy-2-(hydroxymethyl)piperidin-1-yl]-(5-methoxy-4-methyl-2-nitrophenyl)methanone;4-hydroxy-3-methoxybenzaldehyde;3-methoxy-4-methylbenzaldehyde;5-methoxy-4-methyl-2-nitrobenzaldehyde;5-methoxy-4-methyl-2-nitrobenzoic acid;methyl (2S,4S)-4-hydroxy-1-(5-methoxy-4-methyl-2-nitrobenzoyl)piperidine-2-carboxylate?
The InChIKey is SOAMOQFDTHTTJU-KHURHESXSA-N. The full InChI is InChI=1S/C21H34N2O6Si.C16H20N2O7.C15H20N2O6.C9H9NO5.C9H9NO4.C9H10O2.C8H8O3/c1-14-10-18(23(26)27)17(12-19(14)28-5)20(25)22-9-8-16(24)11-15(22)13-29-30(6,7)21(2,3)4;1-9-6-12(18(22)23)11(8-14(9)24-2)15(20)17-5-4-10(19)7-13(17)16(21)25-3;1-9-5-13(17(21)22)12(7-14(9)23-2)15(20)16-4-3-11(19)6-10(16)8-18;1-5-3-7(10(13)14)6(9(11)12)4-8(5)15-2;1-6-3-8(10(12)13)7(5-11)4-9(6)14-2;1-7-3-4-8(6-10)5-9(7)11-2;1-11-8-4-6(5-9)2-3-7(8)10/h10,12,15-16,24H,8-9,11,13H2,1-7H3;6,8,10,13,19H,4-5,7H2,1-3H3;5,7,10-11,18-19H,3-4,6,8H2,1-2H3;3-4H,1-2H3,(H,11,12);3-5H,1-2H3;3-6H,1-2H3;2-5,10H,1H3/t15-,16-;10-,13-;10-,11-;;;;/m000..../s1.
What are the key properties of [(2S,4S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxypiperidin-1-yl]-(5-methoxy-4-methyl-2-nitrophenyl)methanone;[(2S,4S)-4-hydroxy-2-(hydroxymethyl)piperidin-1-yl]-(5-methoxy-4-methyl-2-nitrophenyl)methanone;4-hydroxy-3-methoxybenzaldehyde;3-methoxy-4-methylbenzaldehyde;5-methoxy-4-methyl-2-nitrobenzaldehyde;5-methoxy-4-methyl-2-nitrobenzoic acid;methyl (2S,4S)-4-hydroxy-1-(5-methoxy-4-methyl-2-nitrobenzoyl)piperidine-2-carboxylate?
[(2S,4S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxypiperidin-1-yl]-(5-methoxy-4-methyl-2-nitrophenyl)methanone;[(2S,4S)-4-hydroxy-2-(hydroxymethyl)piperidin-1-yl]-(5-methoxy-4-methyl-2-nitrophenyl)methanone;4-hydroxy-3-methoxybenzaldehyde;3-methoxy-4-methylbenzaldehyde;5-methoxy-4-methyl-2-nitrobenzaldehyde;5-methoxy-4-methyl-2-nitrobenzoic acid;methyl (2S,4S)-4-hydroxy-1-(5-methoxy-4-methyl-2-nitrobenzoyl)piperidine-2-carboxylate has a molecular weight of 1823.95 g/mol, XLogP of 12.18, 24 rotatable bonds, 6 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxypiperidin-1-yl]-(5-methoxy-4-methyl-2-nitrophenyl)methanone;[(2S,4S)-4-hydroxy-2-(hydroxymethyl)piperidin-1-yl]-(5-methoxy-4-methyl-2-nitrophenyl)methanone;4-hydroxy-3-methoxybenzaldehyde;3-methoxy-4-methylbenzaldehyde;5-methoxy-4-methyl-2-nitrobenzaldehyde;5-methoxy-4-methyl-2-nitrobenzoic acid;methyl (2S,4S)-4-hydroxy-1-(5-methoxy-4-methyl-2-nitrobenzoyl)piperidine-2-carboxylate is sourced from PubChem (CID 160889144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).