2-[3-(4-fluoro-3-methoxyphenyl)-5-phenylpyrazol-1-yl]-1-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]ethanone;2-[3-(4-fluoro-3-methoxyphenyl)-5-phenylpyrazol-1-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone;2-[3-(4-fluoro-3-methoxyphenyl)-5-phenylpyrazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;2-[5-(4-fluoro-3-methoxyphenyl)-3-phenylpyrazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone

C106H103F4N23O9 — CID 157355019

IUPAC2-[3-(4-fluoro-3-methoxyphenyl)-5-phenylpyrazol-1-yl]-1-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]ethanone;2-[3-(4-fluoro-3-methoxyphenyl)-5-phenylpyrazol-1-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone;2-[3-(4-fluoro-3-methoxyphenyl)-5-phenylpyrazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;2-[5-(4-fluoro-3-methoxyphenyl)-3-phenylpyrazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
SMILESCOc1cc(-c2cc(-c3ccccc3)n(CC(=O)N3CCN(c4ccccn4)CC3)n2)ccc1F.COc1cc(-c2cc(-c3ccccc3)n(CC(=O)N3CCN(c4ncccn4)CC3)n2)ccc1F.COc1cc(-c2cc(-c3ccccc3)nn2CC(=O)N2CCN(c3ncccn3)CC2)ccc1F.COc1cc(N2CCN(C(=O)Cn3nc(-c4ccc(F)c(OC)c4)cc3-c3ccccc3)CC2)ncn1
InChIInChI=1S/C27H27FN6O3.C27H26FN5O2.2C26H25FN6O2/c1-36-24-14-20(8-9-21(24)28)22-15-23(19-6-4-3-5-7-19)34(31-22)17-27(35)33-12-10-32(11-13-33)25-16-26(37-2)30-18-29-25;1-35-25-17-21(10-11-22(25)28)23-18-24(20-7-3-2-4-8-20)33(30-23)19-27(34)32-15-13-31(14-16-32)26-9-5-6-12-29-26;1-35-24-16-20(8-9-21(24)27)22-17-23(19-6-3-2-4-7-19)33(30-22)18-25(34)31-12-14-32(15-13-31)26-28-10-5-11-29-26;1-35-24-16-20(8-9-21(24)27)23-17-22(19-6-3-2-4-7-19)30-33(23)18-25(34)31-12-14-32(15-13-31)26-28-10-5-11-29-26/h3-9,14-16,18H,10-13,17H2,1-2H3;2-12,17-18H,13-16,19H2,1H3;2*2-11,16-17H,12-15,18H2,1H3
InChIKeyBHZDQEORWKSZKI-UHFFFAOYSA-N
MW1919.13 g/mol
LogP14.63
Rot. Bonds25

About 2-[3-(4-fluoro-3-methoxyphenyl)-5-phenylpyrazol-1-yl]-1-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]ethanone;2-[3-(4-fluoro-3-methoxyphenyl)-5-phenylpyrazol-1-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone;2-[3-(4-fluoro-3-methoxyphenyl)-5-phenylpyrazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;2-[5-(4-fluoro-3-methoxyphenyl)-3-phenylpyrazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone

2-[3-(4-fluoro-3-methoxyphenyl)-5-phenylpyrazol-1-yl]-1-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]ethanone;2-[3-(4-fluoro-3-methoxyphenyl)-5-phenylpyrazol-1-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone;2-[3-(4-fluoro-3-methoxyphenyl)-5-phenylpyrazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;2-[5-(4-fluoro-3-methoxyphenyl)-3-phenylpyrazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone (PubChem CID 157355019) has the molecular formula C106H103F4N23O9 and a molecular weight of 1919.13 g/mol. Its IUPAC name is 2-[3-(4-fluoro-3-methoxyphenyl)-5-phenylpyrazol-1-yl]-1-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]ethanone;2-[3-(4-fluoro-3-methoxyphenyl)-5-phenylpyrazol-1-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone;2-[3-(4-fluoro-3-methoxyphenyl)-5-phenylpyrazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;2-[5-(4-fluoro-3-methoxyphenyl)-3-phenylpyrazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[3-(4-fluoro-3-methoxyphenyl)-5-phenylpyrazol-1-yl]-1-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]ethanone;2-[3-(4-fluoro-3-methoxyphenyl)-5-phenylpyrazol-1-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone;2-[3-(4-fluoro-3-methoxyphenyl)-5-phenylpyrazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;2-[5-(4-fluoro-3-methoxyphenyl)-3-phenylpyrazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
PubChem CID157355019
Molecular FormulaC106H103F4N23O9
Molecular Weight1919.13 g/mol
Exact Mass1917.82
IUPAC Name2-[3-(4-fluoro-3-methoxyphenyl)-5-phenylpyrazol-1-yl]-1-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]ethanone;2-[3-(4-fluoro-3-methoxyphenyl)-5-phenylpyrazol-1-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone;2-[3-(4-fluoro-3-methoxyphenyl)-5-phenylpyrazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;2-[5-(4-fluoro-3-methoxyphenyl)-3-phenylpyrazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
SMILESCOc1cc(-c2cc(-c3ccccc3)n(CC(=O)N3CCN(c4ccccn4)CC3)n2)ccc1F.COc1cc(-c2cc(-c3ccccc3)n(CC(=O)N3CCN(c4ncccn4)CC3)n2)ccc1F.COc1cc(-c2cc(-c3ccccc3)nn2CC(=O)N2CCN(c3ncccn3)CC2)ccc1F.COc1cc(N2CCN(C(=O)Cn3nc(-c4ccc(F)c(OC)c4)cc3-c3ccccc3)CC2)ncn1
InChIInChI=1S/C27H27FN6O3.C27H26FN5O2.2C26H25FN6O2/c1-36-24-14-20(8-9-21(24)28)22-15-23(19-6-4-3-5-7-19)34(31-22)17-27(35)33-12-10-32(11-13-33)25-16-26(37-2)30-18-29-25;1-35-25-17-21(10-11-22(25)28)23-18-24(20-7-3-2-4-8-20)33(30-23)19-27(34)32-15-13-31(14-16-32)26-9-5-6-12-29-26;1-35-24-16-20(8-9-21(24)27)22-17-23(19-6-3-2-4-7-19)33(30-22)18-25(34)31-12-14-32(15-13-31)26-28-10-5-11-29-26;1-35-24-16-20(8-9-21(24)27)23-17-22(19-6-3-2-4-7-19)30-33(23)18-25(34)31-12-14-32(15-13-31)26-28-10-5-11-29-26/h3-9,14-16,18H,10-13,17H2,1-2H3;2-12,17-18H,13-16,19H2,1H3;2*2-11,16-17H,12-15,18H2,1H3
InChIKeyBHZDQEORWKSZKI-UHFFFAOYSA-N
XLogP14.63
TPSA301.86 Ų
H-Bond Donors
H-Bond Acceptors28
Rotatable Bonds25
Heavy Atoms142
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001919.13
LogP ≤ 514.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1028

Analyze 2-[3-(4-fluoro-3-methoxyphenyl)-5-phenylpyrazol-1-yl]-1-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]ethanone;2-[3-(4-fluoro-3-methoxyphenyl)-5-phenylpyrazol-1-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone;2-[3-(4-fluoro-3-methoxyphenyl)-5-phenylpyrazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;2-[5-(4-fluoro-3-methoxyphenyl)-3-phenylpyrazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-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

Related Compounds

2-[3-(4-Fluoro-3-methoxyphenyl)-5-phenylpyrazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 89593024
2-[3-(4-Fluoro-3-methoxyphenyl)-5-phenylpyrazol-1-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 89593025
2-[3-(4-Fluoro-3-methoxyphenyl)-5-phenylpyrazol-1-yl]-1-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]ethanone
CID 89593026
2-[5-(4-Fluoro-3-methoxyphenyl)-3-phenylpyrazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 89593027
1-Ethyl-3-[4-[6-[1-[2-[4-[[4-(3-fluoro-4-methoxyphenyl)-6-[1-[2-[4-[[4-(3-fluoro-4-methoxyphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]acetyl]piperidin-3-yl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]acetyl]pyrrolidin-2-yl]-5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]urea
CID 123201217
1-[3-[2-[[1-[2-(3,5-dimethylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-6-(3-fluoro-4-methoxyphenyl)-5-methylpyrimidin-4-yl]-4-methylpiperazin-1-yl]-2-[4-[[4-(3-fluoro-4-methoxyphenyl)-5-methyl-1-[[4-[[5-methyl-4-[4-(1H-pyrazol-5-yl)phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]methyl]pyrimidin-1-ium-2-yl]amino]pyrazol-1-yl]ethanone
CID 123374972
2-[3-(4-Fluoro-3-methoxyphenyl)-5-phenylpyrazol-1-yl]-1-[4-(6-methoxypyrimidin-4-yl)-4-methylpiperazin-4-ium-1-yl]ethanone
CID 123885423
2-[3-(4-Fluoro-3-methoxyphenyl)-5-phenylpyrazol-1-yl]-1-[4-(6-methoxy-1-methylpyrimidin-1-ium-4-yl)piperazin-1-yl]ethanone
CID 123938163
N-(3,5-difluorophenyl)-8-(3-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine;N-(3,5-difluorophenyl)-8-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine;N-(3-fluorophenyl)-8-(3-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine;8-(3-methoxyphenyl)-N-(2-methyl-4-pyridinyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine;8-(3-methoxyphenyl)-N-phenyl-[1,2,4]triazolo[1,5-a]pyridin-2-amine;8-(3-methoxyphenyl)-N-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 157068880
[5-(4-Fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-piperidin-1-ylmethanone;[5-(4-methoxyphenyl)-7-methylpyrazolo[1,5-a]pyrimidin-2-yl]-piperidin-1-ylmethanone;[5-(4-methoxyphenyl)-7-phenylpyrazolo[1,5-a]pyrimidin-2-yl]-piperidin-1-ylmethanone;[5-(1-methylpyrazol-4-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-piperidin-1-ylmethanone;piperidin-1-yl-[5-piperidin-1-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone;piperidin-1-yl-[5-pyrimidin-5-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
CID 157202689
N-(3,5-difluorophenyl)-8-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine;N-(3-fluorophenyl)-8-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine;8-(2-fluorophenyl)-N-phenyl-[1,2,4]triazolo[1,5-a]pyridin-2-amine;N-(3-fluorophenyl)-8-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine;N-(4-fluorophenyl)-8-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine;N-(2-methyl-4-pyridinyl)-8-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine;N-phenyl-8-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 157307599
3-(1,1-Difluoroethyl)-6-[2-methyl-5-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;3-(1,1-difluoroethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrimidine;3-(1-fluoroethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine;methane;6-[4-(trifluoromethoxy)phenyl]imidazo[1,2-a]pyrimidine
CID 157524145

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-fluoro-3-methoxyphenyl)-5-phenylpyrazol-1-yl]-1-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]ethanone;2-[3-(4-fluoro-3-methoxyphenyl)-5-phenylpyrazol-1-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone;2-[3-(4-fluoro-3-methoxyphenyl)-5-phenylpyrazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;2-[5-(4-fluoro-3-methoxyphenyl)-3-phenylpyrazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[3-(4-fluoro-3-methoxyphenyl)-5-phenylpyrazol-1-yl]-1-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]ethanone;2-[3-(4-fluoro-3-methoxyphenyl)-5-phenylpyrazol-1-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone;2-[3-(4-fluoro-3-methoxyphenyl)-5-phenylpyrazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;2-[5-(4-fluoro-3-methoxyphenyl)-3-phenylpyrazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone (CID 157355019) is 2-[3-(4-fluoro-3-methoxyphenyl)-5-phenylpyrazol-1-yl]-1-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]ethanone;2-[3-(4-fluoro-3-methoxyphenyl)-5-phenylpyrazol-1-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone;2-[3-(4-fluoro-3-methoxyphenyl)-5-phenylpyrazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;2-[5-(4-fluoro-3-methoxyphenyl)-3-phenylpyrazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[3-(4-fluoro-3-methoxyphenyl)-5-phenylpyrazol-1-yl]-1-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]ethanone;2-[3-(4-fluoro-3-methoxyphenyl)-5-phenylpyrazol-1-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone;2-[3-(4-fluoro-3-methoxyphenyl)-5-phenylpyrazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;2-[5-(4-fluoro-3-methoxyphenyl)-3-phenylpyrazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[3-(4-fluoro-3-methoxyphenyl)-5-phenylpyrazol-1-yl]-1-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]ethanone;2-[3-(4-fluoro-3-methoxyphenyl)-5-phenylpyrazol-1-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone;2-[3-(4-fluoro-3-methoxyphenyl)-5-phenylpyrazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;2-[5-(4-fluoro-3-methoxyphenyl)-3-phenylpyrazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone is COc1cc(-c2cc(-c3ccccc3)n(CC(=O)N3CCN(c4ccccn4)CC3)n2)ccc1F.COc1cc(-c2cc(-c3ccccc3)n(CC(=O)N3CCN(c4ncccn4)CC3)n2)ccc1F.COc1cc(-c2cc(-c3ccccc3)nn2CC(=O)N2CCN(c3ncccn3)CC2)ccc1F.COc1cc(N2CCN(C(=O)Cn3nc(-c4ccc(F)c(OC)c4)cc3-c3ccccc3)CC2)ncn1.
What is the InChIKey of 2-[3-(4-fluoro-3-methoxyphenyl)-5-phenylpyrazol-1-yl]-1-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]ethanone;2-[3-(4-fluoro-3-methoxyphenyl)-5-phenylpyrazol-1-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone;2-[3-(4-fluoro-3-methoxyphenyl)-5-phenylpyrazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;2-[5-(4-fluoro-3-methoxyphenyl)-3-phenylpyrazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The InChIKey is BHZDQEORWKSZKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN6O3.C27H26FN5O2.2C26H25FN6O2/c1-36-24-14-20(8-9-21(24)28)22-15-23(19-6-4-3-5-7-19)34(31-22)17-27(35)33-12-10-32(11-13-33)25-16-26(37-2)30-18-29-25;1-35-25-17-21(10-11-22(25)28)23-18-24(20-7-3-2-4-8-20)33(30-23)19-27(34)32-15-13-31(14-16-32)26-9-5-6-12-29-26;1-35-24-16-20(8-9-21(24)27)22-17-23(19-6-3-2-4-7-19)33(30-22)18-25(34)31-12-14-32(15-13-31)26-28-10-5-11-29-26;1-35-24-16-20(8-9-21(24)27)23-17-22(19-6-3-2-4-7-19)30-33(23)18-25(34)31-12-14-32(15-13-31)26-28-10-5-11-29-26/h3-9,14-16,18H,10-13,17H2,1-2H3;2-12,17-18H,13-16,19H2,1H3;2*2-11,16-17H,12-15,18H2,1H3.
What are the key properties of 2-[3-(4-fluoro-3-methoxyphenyl)-5-phenylpyrazol-1-yl]-1-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]ethanone;2-[3-(4-fluoro-3-methoxyphenyl)-5-phenylpyrazol-1-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone;2-[3-(4-fluoro-3-methoxyphenyl)-5-phenylpyrazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;2-[5-(4-fluoro-3-methoxyphenyl)-3-phenylpyrazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
2-[3-(4-fluoro-3-methoxyphenyl)-5-phenylpyrazol-1-yl]-1-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]ethanone;2-[3-(4-fluoro-3-methoxyphenyl)-5-phenylpyrazol-1-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone;2-[3-(4-fluoro-3-methoxyphenyl)-5-phenylpyrazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;2-[5-(4-fluoro-3-methoxyphenyl)-3-phenylpyrazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone has a molecular weight of 1919.13 g/mol, XLogP of 14.63, 25 rotatable bonds, 0 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-fluoro-3-methoxyphenyl)-5-phenylpyrazol-1-yl]-1-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]ethanone;2-[3-(4-fluoro-3-methoxyphenyl)-5-phenylpyrazol-1-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone;2-[3-(4-fluoro-3-methoxyphenyl)-5-phenylpyrazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;2-[5-(4-fluoro-3-methoxyphenyl)-3-phenylpyrazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone is sourced from PubChem (CID 157355019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).