cyclohexanone;2-[4-[cyclopropyl(methyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]acetic acid;2-[4-[cyclopropyl(methyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-N,N-dimethylacetamide;2-[4-[cyclopropyl(methyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-N-methylacetamide;ethyl 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 2-(4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)acetate;ethyl 2-[4-[cyclopropyl(methyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]acetate;bis(ethyl 2-isocyanoacetate);ethyl 2-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)acetate;N-methylcyclopropanamine

C128H167ClN22O18S7 — CID 157097302

About cyclohexanone;2-[4-[cyclopropyl(methyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]acetic acid;2-[4-[cyclopropyl(methyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-N,N-dimethylacetamide;2-[4-[cyclopropyl(methyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-N-methylacetamide;ethyl 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 2-(4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)acetate;ethyl 2-[4-[cyclopropyl(methyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]acetate;bis(ethyl 2-isocyanoacetate);ethyl 2-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)acetate;N-methylcyclopropanamine

cyclohexanone;2-[4-[cyclopropyl(methyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]acetic acid;2-[4-[cyclopropyl(methyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-N,N-dimethylacetamide;2-[4-[cyclopropyl(methyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-N-methylacetamide;ethyl 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 2-(4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)acetate;ethyl 2-[4-[cyclopropyl(methyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]acetate;bis(ethyl 2-isocyanoacetate);ethyl 2-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)acetate;N-methylcyclopropanamine (PubChem CID 157097302) has the molecular formula C128H167ClN22O18S7 and a molecular weight of 2561.80 g/mol. Its IUPAC name is cyclohexanone;2-[4-[cyclopropyl(methyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]acetic acid;2-[4-[cyclopropyl(methyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-N,N-dimethylacetamide;2-[4-[cyclopropyl(methyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-N-methylacetamide;ethyl 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 2-(4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)acetate;ethyl 2-[4-[cyclopropyl(methyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]acetate;bis(ethyl 2-isocyanoacetate);ethyl 2-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)acetate;N-methylcyclopropanamine.

Molecular Properties

• Compound Name: cyclohexanone;2-[4-[cyclopropyl(methyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]acetic acid;2-[4-[cyclopropyl(methyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-N,N-dimethylacetamide;2-[4-[cyclopropyl(methyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-N-methylacetamide;ethyl 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 2-(4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)acetate;ethyl 2-[4-[cyclopropyl(methyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]acetate;bis(ethyl 2-isocyanoacetate);ethyl 2-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)acetate;N-methylcyclopropanamine
• PubChem CID: 157097302
• Molecular Formula: C128H167ClN22O18S7
• Molecular Weight: 2561.80 g/mol
• Exact Mass: 2559.06
• IUPAC Name: cyclohexanone;2-[4-[cyclopropyl(methyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]acetic acid;2-[4-[cyclopropyl(methyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-N,N-dimethylacetamide;2-[4-[cyclopropyl(methyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-N-methylacetamide;ethyl 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 2-(4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)acetate;ethyl 2-[4-[cyclopropyl(methyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]acetate;bis(ethyl 2-isocyanoacetate);ethyl 2-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)acetate;N-methylcyclopropanamine
• SMILES: CCOC(=O)Cc1nc(Cl)c2c3c(sc2n1)CCCC3.CCOC(=O)Cc1nc(N(C)C2CC2)c2c3c(sc2n1)CCCC3.CCOC(=O)Cc1nc2sc3c(c2c(=O)[nH]1)CCCC3.CCOC(=O)c1c(N)sc2c1CCCC2.CN(C)C(=O)Cc1nc(N(C)C2CC2)c2c3c(sc2n1)CCCC3.CN(c1nc(CC(=O)O)nc2sc3c(c12)CCCC3)C1CC1.CNC(=O)Cc1nc(N(C)C2CC2)c2c3c(sc2n1)CCCC3.CNC1CC1.O=C1CCCCC1.[C-]#[N+]CC(=O)OCC.[C-]#[N+]CC(=O)OCC
• InChI: InChI=1S/C18H24N4OS.C18H23N3O2S.C17H22N4OS.C16H19N3O2S.C14H15ClN2O2S.C14H16N2O3S.C11H15NO2S.C6H10O.2C5H7NO2.C4H9N/c1-21(2)15(23)10-14-19-17(22(3)11-8-9-11)16-12-6-4-5-7-13(12)24-18(16)20-14;1-3-23-15(22)10-14-19-17(21(2)11-8-9-11)16-12-6-4-5-7-13(12)24-18(16)20-14;1-18-14(22)9-13-19-16(21(2)10-7-8-10)15-11-5-3-4-6-12(11)23-17(15)20-13;1-19(9-6-7-9)15-14-10-4-2-3-5-11(10)22-16(14)18-12(17-15)8-13(20)21;1-2-19-11(18)7-10-16-13(15)12-8-5-3-4-6-9(8)20-14(12)17-10;1-2-19-11(17)7-10-15-13(18)12-8-5-3-4-6-9(8)20-14(12)16-10;1-2-14-11(13)9-7-5-3-4-6-8(7)15-10(9)12;7-6-4-2-1-3-5-6;2*1-3-8-5(7)4-6-2;1-5-4-2-3-4/h11H,4-10H2,1-3H3;11H,3-10H2,1-2H3;10H,3-9H2,1-2H3,(H,18,22);9H,2-8H2,1H3,(H,20,21);2-7H2,1H3;2-7H2,1H3,(H,15,16,18);2-6,12H2,1H3;1-5H2;2*3-4H2,1H3;4-5H,2-3H2,1H3
• InChIKey: AFJAAIGMLMIPJZ-UHFFFAOYSA-N
• XLogP: 21.84
• TPSA: 495.96 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 41
• Rotatable Bonds: 30
• Heavy Atoms: 176
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2561.80
LogP ≤ 5	21.84
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	41

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiophene_amino_Aa(45)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of cyclohexanone;2-[4-[cyclopropyl(methyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]acetic acid;2-[4-[cyclopropyl(methyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-N,N-dimethylacetamide;2-[4-[cyclopropyl(methyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-N-methylacetamide;ethyl 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 2-(4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)acetate;ethyl 2-[4-[cyclopropyl(methyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]acetate;bis(ethyl 2-isocyanoacetate);ethyl 2-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)acetate;N-methylcyclopropanamine?

The IUPAC name of cyclohexanone;2-[4-[cyclopropyl(methyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]acetic acid;2-[4-[cyclopropyl(methyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-N,N-dimethylacetamide;2-[4-[cyclopropyl(methyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-N-methylacetamide;ethyl 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 2-(4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)acetate;ethyl 2-[4-[cyclopropyl(methyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]acetate;bis(ethyl 2-isocyanoacetate);ethyl 2-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)acetate;N-methylcyclopropanamine (CID 157097302) is cyclohexanone;2-[4-[cyclopropyl(methyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]acetic acid;2-[4-[cyclopropyl(methyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-N,N-dimethylacetamide;2-[4-[cyclopropyl(methyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-N-methylacetamide;ethyl 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 2-(4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)acetate;ethyl 2-[4-[cyclopropyl(methyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]acetate;bis(ethyl 2-isocyanoacetate);ethyl 2-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)acetate;N-methylcyclopropanamine.

What is the SMILES notation for cyclohexanone;2-[4-[cyclopropyl(methyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]acetic acid;2-[4-[cyclopropyl(methyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-N,N-dimethylacetamide;2-[4-[cyclopropyl(methyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-N-methylacetamide;ethyl 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 2-(4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)acetate;ethyl 2-[4-[cyclopropyl(methyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]acetate;bis(ethyl 2-isocyanoacetate);ethyl 2-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)acetate;N-methylcyclopropanamine?

The canonical SMILES for cyclohexanone;2-[4-[cyclopropyl(methyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]acetic acid;2-[4-[cyclopropyl(methyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-N,N-dimethylacetamide;2-[4-[cyclopropyl(methyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-N-methylacetamide;ethyl 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 2-(4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)acetate;ethyl 2-[4-[cyclopropyl(methyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]acetate;bis(ethyl 2-isocyanoacetate);ethyl 2-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)acetate;N-methylcyclopropanamine is CCOC(=O)Cc1nc(Cl)c2c3c(sc2n1)CCCC3.CCOC(=O)Cc1nc(N(C)C2CC2)c2c3c(sc2n1)CCCC3.CCOC(=O)Cc1nc2sc3c(c2c(=O)[nH]1)CCCC3.CCOC(=O)c1c(N)sc2c1CCCC2.CN(C)C(=O)Cc1nc(N(C)C2CC2)c2c3c(sc2n1)CCCC3.CN(c1nc(CC(=O)O)nc2sc3c(c12)CCCC3)C1CC1.CNC(=O)Cc1nc(N(C)C2CC2)c2c3c(sc2n1)CCCC3.CNC1CC1.O=C1CCCCC1.[C-]#[N+]CC(=O)OCC.[C-]#[N+]CC(=O)OCC.

What is the InChIKey of cyclohexanone;2-[4-[cyclopropyl(methyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]acetic acid;2-[4-[cyclopropyl(methyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-N,N-dimethylacetamide;2-[4-[cyclopropyl(methyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-N-methylacetamide;ethyl 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 2-(4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)acetate;ethyl 2-[4-[cyclopropyl(methyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]acetate;bis(ethyl 2-isocyanoacetate);ethyl 2-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)acetate;N-methylcyclopropanamine?

The InChIKey is AFJAAIGMLMIPJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4OS.C18H23N3O2S.C17H22N4OS.C16H19N3O2S.C14H15ClN2O2S.C14H16N2O3S.C11H15NO2S.C6H10O.2C5H7NO2.C4H9N/c1-21(2)15(23)10-14-19-17(22(3)11-8-9-11)16-12-6-4-5-7-13(12)24-18(16)20-14;1-3-23-15(22)10-14-19-17(21(2)11-8-9-11)16-12-6-4-5-7-13(12)24-18(16)20-14;1-18-14(22)9-13-19-16(21(2)10-7-8-10)15-11-5-3-4-6-12(11)23-17(15)20-13;1-19(9-6-7-9)15-14-10-4-2-3-5-11(10)22-16(14)18-12(17-15)8-13(20)21;1-2-19-11(18)7-10-16-13(15)12-8-5-3-4-6-9(8)20-14(12)17-10;1-2-19-11(17)7-10-15-13(18)12-8-5-3-4-6-9(8)20-14(12)16-10;1-2-14-11(13)9-7-5-3-4-6-8(7)15-10(9)12;7-6-4-2-1-3-5-6;2*1-3-8-5(7)4-6-2;1-5-4-2-3-4/h11H,4-10H2,1-3H3;11H,3-10H2,1-2H3;10H,3-9H2,1-2H3,(H,18,22);9H,2-8H2,1H3,(H,20,21);2-7H2,1H3;2-7H2,1H3,(H,15,16,18);2-6,12H2,1H3;1-5H2;2*3-4H2,1H3;4-5H,2-3H2,1H3.

What are the key properties of cyclohexanone;2-[4-[cyclopropyl(methyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]acetic acid;2-[4-[cyclopropyl(methyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-N,N-dimethylacetamide;2-[4-[cyclopropyl(methyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-N-methylacetamide;ethyl 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 2-(4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)acetate;ethyl 2-[4-[cyclopropyl(methyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]acetate;bis(ethyl 2-isocyanoacetate);ethyl 2-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)acetate;N-methylcyclopropanamine?

cyclohexanone;2-[4-[cyclopropyl(methyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]acetic acid;2-[4-[cyclopropyl(methyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-N,N-dimethylacetamide;2-[4-[cyclopropyl(methyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-N-methylacetamide;ethyl 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 2-(4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)acetate;ethyl 2-[4-[cyclopropyl(methyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]acetate;bis(ethyl 2-isocyanoacetate);ethyl 2-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)acetate;N-methylcyclopropanamine has a molecular weight of 2561.80 g/mol, XLogP of 21.84, 30 rotatable bonds, 5 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for cyclohexanone;2-[4-[cyclopropyl(methyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]acetic acid;2-[4-[cyclopropyl(methyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-N,N-dimethylacetamide;2-[4-[cyclopropyl(methyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-N-methylacetamide;ethyl 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 2-(4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)acetate;ethyl 2-[4-[cyclopropyl(methyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]acetate;bis(ethyl 2-isocyanoacetate);ethyl 2-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)acetate;N-methylcyclopropanamine is sourced from PubChem (CID 157097302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).