N-[3-[(6-acetyl-2-pyridinyl)amino]-1-bicyclo[1.1.1]pentanyl]-2-(4-chloro-3-fluorophenoxy)acetamide;2-(4-chloro-3-fluorophenoxy)-N-[3-[[4-(4-methylpiperazin-1-yl)quinazolin-6-yl]amino]-1-bicyclo[1.1.1]pentanyl]acetamide;2-(4-chloro-3-methylphenoxy)-N-[3-[(4-pyrrolidin-1-yl-2-pyridinyl)amino]-1-bicyclo[1.1.1]pentanyl]acetamide;methyl 8-[[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]amino]naphthalene-2-carboxylate

C94H96Cl4F3N15O11 — CID 164991973

IUPACN-[3-[(6-acetyl-2-pyridinyl)amino]-1-bicyclo[1.1.1]pentanyl]-2-(4-chloro-3-fluorophenoxy)acetamide;2-(4-chloro-3-fluorophenoxy)-N-[3-[[4-(4-methylpiperazin-1-yl)quinazolin-6-yl]amino]-1-bicyclo[1.1.1]pentanyl]acetamide;2-(4-chloro-3-methylphenoxy)-N-[3-[(4-pyrrolidin-1-yl-2-pyridinyl)amino]-1-bicyclo[1.1.1]pentanyl]acetamide;methyl 8-[[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]amino]naphthalene-2-carboxylate
SMILESCC(=O)c1cccc(NC23CC(NC(=O)COc4ccc(Cl)c(F)c4)(C2)C3)n1.CN1CCN(c2ncnc3ccc(NC45CC(NC(=O)COc6ccc(Cl)c(F)c6)(C4)C5)cc23)CC1.COC(=O)c1ccc2cccc(NC34CC(NC(=O)COc5ccc(Cl)c(F)c5)(C3)C4)c2c1.Cc1cc(OCC(=O)NC23CC(Nc4cc(N5CCCC5)ccn4)(C2)C3)ccc1Cl
InChIInChI=1S/C26H28ClFN6O2.C25H22ClFN2O4.C23H27ClN4O2.C20H19ClFN3O3/c1-33-6-8-34(9-7-33)24-19-10-17(2-5-22(19)29-16-30-24)31-25-13-26(14-25,15-25)32-23(35)12-36-18-3-4-20(27)21(28)11-18;1-32-23(31)16-6-5-15-3-2-4-21(18(15)9-16)28-24-12-25(13-24,14-24)29-22(30)11-33-17-7-8-19(26)20(27)10-17;1-16-10-18(4-5-19(16)24)30-12-21(29)27-23-13-22(14-23,15-23)26-20-11-17(6-7-25-20)28-8-2-3-9-28;1-12(26)16-3-2-4-17(23-16)24-19-9-20(10-19,11-19)25-18(27)8-28-13-5-6-14(21)15(22)7-13/h2-5,10-11,16,31H,6-9,12-15H2,1H3,(H,32,35);2-10,28H,11-14H2,1H3,(H,29,30);4-7,10-11H,2-3,8-9,12-15H2,1H3,(H,25,26)(H,27,29);2-7H,8-11H2,1H3,(H,23,24)(H,25,27)
InChIKeyGZGPPNFASRWKLY-UHFFFAOYSA-N
MW1810.70 g/mol
LogP15.44
Rot. Bonds28

About N-[3-[(6-acetyl-2-pyridinyl)amino]-1-bicyclo[1.1.1]pentanyl]-2-(4-chloro-3-fluorophenoxy)acetamide;2-(4-chloro-3-fluorophenoxy)-N-[3-[[4-(4-methylpiperazin-1-yl)quinazolin-6-yl]amino]-1-bicyclo[1.1.1]pentanyl]acetamide;2-(4-chloro-3-methylphenoxy)-N-[3-[(4-pyrrolidin-1-yl-2-pyridinyl)amino]-1-bicyclo[1.1.1]pentanyl]acetamide;methyl 8-[[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]amino]naphthalene-2-carboxylate

N-[3-[(6-acetyl-2-pyridinyl)amino]-1-bicyclo[1.1.1]pentanyl]-2-(4-chloro-3-fluorophenoxy)acetamide;2-(4-chloro-3-fluorophenoxy)-N-[3-[[4-(4-methylpiperazin-1-yl)quinazolin-6-yl]amino]-1-bicyclo[1.1.1]pentanyl]acetamide;2-(4-chloro-3-methylphenoxy)-N-[3-[(4-pyrrolidin-1-yl-2-pyridinyl)amino]-1-bicyclo[1.1.1]pentanyl]acetamide;methyl 8-[[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]amino]naphthalene-2-carboxylate (PubChem CID 164991973) has the molecular formula C94H96Cl4F3N15O11 and a molecular weight of 1810.70 g/mol. Its IUPAC name is N-[3-[(6-acetyl-2-pyridinyl)amino]-1-bicyclo[1.1.1]pentanyl]-2-(4-chloro-3-fluorophenoxy)acetamide;2-(4-chloro-3-fluorophenoxy)-N-[3-[[4-(4-methylpiperazin-1-yl)quinazolin-6-yl]amino]-1-bicyclo[1.1.1]pentanyl]acetamide;2-(4-chloro-3-methylphenoxy)-N-[3-[(4-pyrrolidin-1-yl-2-pyridinyl)amino]-1-bicyclo[1.1.1]pentanyl]acetamide;methyl 8-[[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]amino]naphthalene-2-carboxylate.

Molecular Properties

Compound NameN-[3-[(6-acetyl-2-pyridinyl)amino]-1-bicyclo[1.1.1]pentanyl]-2-(4-chloro-3-fluorophenoxy)acetamide;2-(4-chloro-3-fluorophenoxy)-N-[3-[[4-(4-methylpiperazin-1-yl)quinazolin-6-yl]amino]-1-bicyclo[1.1.1]pentanyl]acetamide;2-(4-chloro-3-methylphenoxy)-N-[3-[(4-pyrrolidin-1-yl-2-pyridinyl)amino]-1-bicyclo[1.1.1]pentanyl]acetamide;methyl 8-[[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]amino]naphthalene-2-carboxylate
PubChem CID164991973
Molecular FormulaC94H96Cl4F3N15O11
Molecular Weight1810.70 g/mol
Exact Mass1807.61
IUPAC NameN-[3-[(6-acetyl-2-pyridinyl)amino]-1-bicyclo[1.1.1]pentanyl]-2-(4-chloro-3-fluorophenoxy)acetamide;2-(4-chloro-3-fluorophenoxy)-N-[3-[[4-(4-methylpiperazin-1-yl)quinazolin-6-yl]amino]-1-bicyclo[1.1.1]pentanyl]acetamide;2-(4-chloro-3-methylphenoxy)-N-[3-[(4-pyrrolidin-1-yl-2-pyridinyl)amino]-1-bicyclo[1.1.1]pentanyl]acetamide;methyl 8-[[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]amino]naphthalene-2-carboxylate
SMILESCC(=O)c1cccc(NC23CC(NC(=O)COc4ccc(Cl)c(F)c4)(C2)C3)n1.CN1CCN(c2ncnc3ccc(NC45CC(NC(=O)COc6ccc(Cl)c(F)c6)(C4)C5)cc23)CC1.COC(=O)c1ccc2cccc(NC34CC(NC(=O)COc5ccc(Cl)c(F)c5)(C3)C4)c2c1.Cc1cc(OCC(=O)NC23CC(Nc4cc(N5CCCC5)ccn4)(C2)C3)ccc1Cl
InChIInChI=1S/C26H28ClFN6O2.C25H22ClFN2O4.C23H27ClN4O2.C20H19ClFN3O3/c1-33-6-8-34(9-7-33)24-19-10-17(2-5-22(19)29-16-30-24)31-25-13-26(14-25,15-25)32-23(35)12-36-18-3-4-20(27)21(28)11-18;1-32-23(31)16-6-5-15-3-2-4-21(18(15)9-16)28-24-12-25(13-24,14-24)29-22(30)11-33-17-7-8-19(26)20(27)10-17;1-16-10-18(4-5-19(16)24)30-12-21(29)27-23-13-22(14-23,15-23)26-20-11-17(6-7-25-20)28-8-2-3-9-28;1-12(26)16-3-2-4-17(23-16)24-19-9-20(10-19,11-19)25-18(27)8-28-13-5-6-14(21)15(22)7-13/h2-5,10-11,16,31H,6-9,12-15H2,1H3,(H,32,35);2-10,28H,11-14H2,1H3,(H,29,30);4-7,10-11H,2-3,8-9,12-15H2,1H3,(H,25,26)(H,27,29);2-7H,8-11H2,1H3,(H,23,24)(H,25,27)
InChIKeyGZGPPNFASRWKLY-UHFFFAOYSA-N
XLogP15.44
TPSA306.09 Ų
H-Bond Donors8
H-Bond Acceptors22
Rotatable Bonds28
Heavy Atoms127
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001810.70
LogP ≤ 515.44
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1022

Analyze N-[3-[(6-acetyl-2-pyridinyl)amino]-1-bicyclo[1.1.1]pentanyl]-2-(4-chloro-3-fluorophenoxy)acetamide;2-(4-chloro-3-fluorophenoxy)-N-[3-[[4-(4-methylpiperazin-1-yl)quinazolin-6-yl]amino]-1-bicyclo[1.1.1]pentanyl]acetamide;2-(4-chloro-3-methylphenoxy)-N-[3-[(4-pyrrolidin-1-yl-2-pyridinyl)amino]-1-bicyclo[1.1.1]pentanyl]acetamide;methyl 8-[[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]amino]naphthalene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

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Related Compounds

6-[2-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]acetyl]-N-ethylpyridine-3-carboxamide;2-(4-chloro-3-fluorophenoxy)-N-[3-[2-(5-methylpyrimidin-2-yl)-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]acetamide;2-(4-chloro-3-fluorophenoxy)-N-[3-[2-oxo-2-(5-propyl-2-pyridinyl)ethyl]-1-bicyclo[1.1.1]pentanyl]acetamide;N-[3-[3-(4-chloro-3-methylphenoxy)-2-oxopropyl]-1-bicyclo[1.1.1]pentanyl]-5-(furan-2-yl)pyridine-2-carboxamide
CID 157137588
2-[[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methyl-1-bicyclo[2.2.2]octanyl]carbamoyl]benzoic acid;N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methyl-1-bicyclo[2.2.2]octanyl]-1,5-dimethyl-1,2,4-triazole-3-carboxamide;N-[3-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-1,5-naphthyridine-2-carboxamide;N-[3-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-1,6-naphthyridine-2-carboxamide
CID 158975189
5-chloro-N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methyl-1-bicyclo[2.2.2]octanyl]pyridine-2-carboxamide;N-[(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-1-bicyclo[2.2.2]octanyl]-5-methylpyrazine-2-carboxamide;N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methyl-1-bicyclo[2.2.2]octanyl]-5-methylpyridine-2-carboxamide;N-[(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-1-bicyclo[2.2.2]octanyl]pyrazine-2-carboxamide;1-(4-fluoro-3-methylphenoxy)-3-[3-[(5-pyridin-3-ylpyrazin-2-yl)amino]-1-bicyclo[1.1.1]pentanyl]propan-2-one
CID 159152849
2-(4-chloro-3-methylphenoxy)-N-[3-(pyrido[2,3-b]pyrazin-7-ylamino)-1-bicyclo[1.1.1]pentanyl]acetamide;ethyl 5-[[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]amino]pyridine-3-carboxylate;methyl 2-[[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]amino]pyridine-4-carboxylate
CID 160541664
N-[3-[(6-acetyl-2-pyridinyl)amino]-1-bicyclo[1.1.1]pentanyl]-2-(4-chloro-3-fluorophenoxy)acetamide;2-(4-chloro-3-fluorophenoxy)-N-[3-[4-(methylideneamino)-3-(4-methylpiperazine-1-carboximidoyl)anilino]-1-bicyclo[1.1.1]pentanyl]acetamide;2-(4-chloro-3-methylphenoxy)-N-[3-[(4-morpholin-4-yl-2-pyridinyl)amino]-1-bicyclo[1.1.1]pentanyl]acetamide;2-(4-chloro-3-methylphenoxy)-N-[3-[(4-pyrrolidin-1-yl-2-pyridinyl)amino]-1-bicyclo[1.1.1]pentanyl]acetamide;methyl 8-[[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]amino]naphthalene-2-carboxylate
CID 162278580
2-(4-chloro-3-methylphenoxy)-N-[3-[(4-morpholin-4-yl-2-pyridinyl)amino]-1-bicyclo[1.1.1]pentanyl]acetamide;2-(4-chloro-3-methylphenoxy)-N-[3-(pyrido[2,3-b]pyrazin-7-ylamino)-1-bicyclo[1.1.1]pentanyl]acetamide;ethyl 5-[[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]amino]pyridine-3-carboxylate;methyl 2-[[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]amino]pyridine-4-carboxylate
CID 165025767

Frequently Asked Questions

What is the IUPAC name of N-[3-[(6-acetyl-2-pyridinyl)amino]-1-bicyclo[1.1.1]pentanyl]-2-(4-chloro-3-fluorophenoxy)acetamide;2-(4-chloro-3-fluorophenoxy)-N-[3-[[4-(4-methylpiperazin-1-yl)quinazolin-6-yl]amino]-1-bicyclo[1.1.1]pentanyl]acetamide;2-(4-chloro-3-methylphenoxy)-N-[3-[(4-pyrrolidin-1-yl-2-pyridinyl)amino]-1-bicyclo[1.1.1]pentanyl]acetamide;methyl 8-[[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]amino]naphthalene-2-carboxylate?
The IUPAC name of N-[3-[(6-acetyl-2-pyridinyl)amino]-1-bicyclo[1.1.1]pentanyl]-2-(4-chloro-3-fluorophenoxy)acetamide;2-(4-chloro-3-fluorophenoxy)-N-[3-[[4-(4-methylpiperazin-1-yl)quinazolin-6-yl]amino]-1-bicyclo[1.1.1]pentanyl]acetamide;2-(4-chloro-3-methylphenoxy)-N-[3-[(4-pyrrolidin-1-yl-2-pyridinyl)amino]-1-bicyclo[1.1.1]pentanyl]acetamide;methyl 8-[[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]amino]naphthalene-2-carboxylate (CID 164991973) is N-[3-[(6-acetyl-2-pyridinyl)amino]-1-bicyclo[1.1.1]pentanyl]-2-(4-chloro-3-fluorophenoxy)acetamide;2-(4-chloro-3-fluorophenoxy)-N-[3-[[4-(4-methylpiperazin-1-yl)quinazolin-6-yl]amino]-1-bicyclo[1.1.1]pentanyl]acetamide;2-(4-chloro-3-methylphenoxy)-N-[3-[(4-pyrrolidin-1-yl-2-pyridinyl)amino]-1-bicyclo[1.1.1]pentanyl]acetamide;methyl 8-[[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]amino]naphthalene-2-carboxylate.
What is the SMILES notation for N-[3-[(6-acetyl-2-pyridinyl)amino]-1-bicyclo[1.1.1]pentanyl]-2-(4-chloro-3-fluorophenoxy)acetamide;2-(4-chloro-3-fluorophenoxy)-N-[3-[[4-(4-methylpiperazin-1-yl)quinazolin-6-yl]amino]-1-bicyclo[1.1.1]pentanyl]acetamide;2-(4-chloro-3-methylphenoxy)-N-[3-[(4-pyrrolidin-1-yl-2-pyridinyl)amino]-1-bicyclo[1.1.1]pentanyl]acetamide;methyl 8-[[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]amino]naphthalene-2-carboxylate?
The canonical SMILES for N-[3-[(6-acetyl-2-pyridinyl)amino]-1-bicyclo[1.1.1]pentanyl]-2-(4-chloro-3-fluorophenoxy)acetamide;2-(4-chloro-3-fluorophenoxy)-N-[3-[[4-(4-methylpiperazin-1-yl)quinazolin-6-yl]amino]-1-bicyclo[1.1.1]pentanyl]acetamide;2-(4-chloro-3-methylphenoxy)-N-[3-[(4-pyrrolidin-1-yl-2-pyridinyl)amino]-1-bicyclo[1.1.1]pentanyl]acetamide;methyl 8-[[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]amino]naphthalene-2-carboxylate is CC(=O)c1cccc(NC23CC(NC(=O)COc4ccc(Cl)c(F)c4)(C2)C3)n1.CN1CCN(c2ncnc3ccc(NC45CC(NC(=O)COc6ccc(Cl)c(F)c6)(C4)C5)cc23)CC1.COC(=O)c1ccc2cccc(NC34CC(NC(=O)COc5ccc(Cl)c(F)c5)(C3)C4)c2c1.Cc1cc(OCC(=O)NC23CC(Nc4cc(N5CCCC5)ccn4)(C2)C3)ccc1Cl.
What is the InChIKey of N-[3-[(6-acetyl-2-pyridinyl)amino]-1-bicyclo[1.1.1]pentanyl]-2-(4-chloro-3-fluorophenoxy)acetamide;2-(4-chloro-3-fluorophenoxy)-N-[3-[[4-(4-methylpiperazin-1-yl)quinazolin-6-yl]amino]-1-bicyclo[1.1.1]pentanyl]acetamide;2-(4-chloro-3-methylphenoxy)-N-[3-[(4-pyrrolidin-1-yl-2-pyridinyl)amino]-1-bicyclo[1.1.1]pentanyl]acetamide;methyl 8-[[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]amino]naphthalene-2-carboxylate?
The InChIKey is GZGPPNFASRWKLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClFN6O2.C25H22ClFN2O4.C23H27ClN4O2.C20H19ClFN3O3/c1-33-6-8-34(9-7-33)24-19-10-17(2-5-22(19)29-16-30-24)31-25-13-26(14-25,15-25)32-23(35)12-36-18-3-4-20(27)21(28)11-18;1-32-23(31)16-6-5-15-3-2-4-21(18(15)9-16)28-24-12-25(13-24,14-24)29-22(30)11-33-17-7-8-19(26)20(27)10-17;1-16-10-18(4-5-19(16)24)30-12-21(29)27-23-13-22(14-23,15-23)26-20-11-17(6-7-25-20)28-8-2-3-9-28;1-12(26)16-3-2-4-17(23-16)24-19-9-20(10-19,11-19)25-18(27)8-28-13-5-6-14(21)15(22)7-13/h2-5,10-11,16,31H,6-9,12-15H2,1H3,(H,32,35);2-10,28H,11-14H2,1H3,(H,29,30);4-7,10-11H,2-3,8-9,12-15H2,1H3,(H,25,26)(H,27,29);2-7H,8-11H2,1H3,(H,23,24)(H,25,27).
What are the key properties of N-[3-[(6-acetyl-2-pyridinyl)amino]-1-bicyclo[1.1.1]pentanyl]-2-(4-chloro-3-fluorophenoxy)acetamide;2-(4-chloro-3-fluorophenoxy)-N-[3-[[4-(4-methylpiperazin-1-yl)quinazolin-6-yl]amino]-1-bicyclo[1.1.1]pentanyl]acetamide;2-(4-chloro-3-methylphenoxy)-N-[3-[(4-pyrrolidin-1-yl-2-pyridinyl)amino]-1-bicyclo[1.1.1]pentanyl]acetamide;methyl 8-[[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]amino]naphthalene-2-carboxylate?
N-[3-[(6-acetyl-2-pyridinyl)amino]-1-bicyclo[1.1.1]pentanyl]-2-(4-chloro-3-fluorophenoxy)acetamide;2-(4-chloro-3-fluorophenoxy)-N-[3-[[4-(4-methylpiperazin-1-yl)quinazolin-6-yl]amino]-1-bicyclo[1.1.1]pentanyl]acetamide;2-(4-chloro-3-methylphenoxy)-N-[3-[(4-pyrrolidin-1-yl-2-pyridinyl)amino]-1-bicyclo[1.1.1]pentanyl]acetamide;methyl 8-[[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]amino]naphthalene-2-carboxylate has a molecular weight of 1810.70 g/mol, XLogP of 15.44, 28 rotatable bonds, 8 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(6-acetyl-2-pyridinyl)amino]-1-bicyclo[1.1.1]pentanyl]-2-(4-chloro-3-fluorophenoxy)acetamide;2-(4-chloro-3-fluorophenoxy)-N-[3-[[4-(4-methylpiperazin-1-yl)quinazolin-6-yl]amino]-1-bicyclo[1.1.1]pentanyl]acetamide;2-(4-chloro-3-methylphenoxy)-N-[3-[(4-pyrrolidin-1-yl-2-pyridinyl)amino]-1-bicyclo[1.1.1]pentanyl]acetamide;methyl 8-[[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]amino]naphthalene-2-carboxylate is sourced from PubChem (CID 164991973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).