bis(1-butyl-3-propan-2-ylurea);1-cyclopentyl-4-methylpentan-2-one;1-[2-(dimethylamino)ethyl]-3-propan-2-ylurea;1-(4-hydroxycyclohexyl)-4-methylpentan-2-one;1-(2-hydroxy-2-methylpropyl)-3-propan-2-ylurea;1-[(2S)-2-hydroxypropyl]-3-propan-2-ylurea;1-(2-methoxyethyl)-3-propan-2-ylurea;4-methyl-1-phenylpentan-2-one;1-(1-methylpiperidin-4-yl)-3-propan-2-ylurea;N-[3-(propan-2-ylcarbamoylamino)propyl]acetamide;1-propan-2-yl-3-(1-prop-1-en-2-ylpiperidin-4-yl)urea;bis(1-propan-2-yl-3-propylurea)

C126H258N26O19 — CID 158051246

IUPACbis(1-butyl-3-propan-2-ylurea);1-cyclopentyl-4-methylpentan-2-one;1-[2-(dimethylamino)ethyl]-3-propan-2-ylurea;1-(4-hydroxycyclohexyl)-4-methylpentan-2-one;1-(2-hydroxy-2-methylpropyl)-3-propan-2-ylurea;1-[(2S)-2-hydroxypropyl]-3-propan-2-ylurea;1-(2-methoxyethyl)-3-propan-2-ylurea;4-methyl-1-phenylpentan-2-one;1-(1-methylpiperidin-4-yl)-3-propan-2-ylurea;N-[3-(propan-2-ylcarbamoylamino)propyl]acetamide;1-propan-2-yl-3-(1-prop-1-en-2-ylpiperidin-4-yl)urea;bis(1-propan-2-yl-3-propylurea)
SMILESC=C(C)N1CCC(NC(=O)NC(C)C)CC1.CC(=O)NCCCNC(=O)NC(C)C.CC(C)CC(=O)CC1CCC(O)CC1.CC(C)CC(=O)CC1CCCC1.CC(C)CC(=O)Cc1ccccc1.CC(C)NC(=O)NC1CCN(C)CC1.CC(C)NC(=O)NCC(C)(C)O.CC(C)NC(=O)NCCN(C)C.CC(C)NC(=O)NC[C@H](C)O.CCCCNC(=O)NC(C)C.CCCCNC(=O)NC(C)C.CCCNC(=O)NC(C)C.CCCNC(=O)NC(C)C.COCCNC(=O)NC(C)C
InChIInChI=1S/C12H23N3O.C12H22O2.C12H16O.C11H20O.C10H21N3O.C9H19N3O2.C8H19N3O.C8H18N2O2.2C8H18N2O.2C7H16N2O2.2C7H16N2O/c1-9(2)13-12(16)14-11-5-7-15(8-6-11)10(3)4;1-9(2)7-12(14)8-10-3-5-11(13)6-4-10;1-10(2)8-12(13)9-11-6-4-3-5-7-11;1-9(2)7-11(12)8-10-5-3-4-6-10;1-8(2)11-10(14)12-9-4-6-13(3)7-5-9;1-7(2)12-9(14)11-6-4-5-10-8(3)13;1-7(2)10-8(12)9-5-6-11(3)4;1-6(2)10-7(11)9-5-8(3,4)12;2*1-4-5-6-9-8(11)10-7(2)3;1-6(2)9-7(10)8-4-5-11-3;1-5(2)9-7(11)8-4-6(3)10;2*1-4-5-8-7(10)9-6(2)3/h9,11H,3,5-8H2,1-2,4H3,(H2,13,14,16);9-11,13H,3-8H2,1-2H3;3-7,10H,8-9H2,1-2H3;9-10H,3-8H2,1-2H3;8-9H,4-7H2,1-3H3,(H2,11,12,14);7H,4-6H2,1-3H3,(H,10,13)(H2,11,12,14);7H,5-6H2,1-4H3,(H2,9,10,12);6,12H,5H2,1-4H3,(H2,9,10,11);2*7H,4-6H2,1-3H3,(H2,9,10,11);6H,4-5H2,1-3H3,(H2,8,9,10);5-6,10H,4H2,1-3H3,(H2,8,9,11);2*6H,4-5H2,1-3H3,(H2,8,9,10)/t;;;;;;;;;;;6-;;/m...........0../s1
InChIKeyFJMXBXYTXSMLHJ-VRGQQMMVSA-N
MW2441.61 g/mol
LogP17.60
Rot. Bonds50

About bis(1-butyl-3-propan-2-ylurea);1-cyclopentyl-4-methylpentan-2-one;1-[2-(dimethylamino)ethyl]-3-propan-2-ylurea;1-(4-hydroxycyclohexyl)-4-methylpentan-2-one;1-(2-hydroxy-2-methylpropyl)-3-propan-2-ylurea;1-[(2S)-2-hydroxypropyl]-3-propan-2-ylurea;1-(2-methoxyethyl)-3-propan-2-ylurea;4-methyl-1-phenylpentan-2-one;1-(1-methylpiperidin-4-yl)-3-propan-2-ylurea;N-[3-(propan-2-ylcarbamoylamino)propyl]acetamide;1-propan-2-yl-3-(1-prop-1-en-2-ylpiperidin-4-yl)urea;bis(1-propan-2-yl-3-propylurea)

bis(1-butyl-3-propan-2-ylurea);1-cyclopentyl-4-methylpentan-2-one;1-[2-(dimethylamino)ethyl]-3-propan-2-ylurea;1-(4-hydroxycyclohexyl)-4-methylpentan-2-one;1-(2-hydroxy-2-methylpropyl)-3-propan-2-ylurea;1-[(2S)-2-hydroxypropyl]-3-propan-2-ylurea;1-(2-methoxyethyl)-3-propan-2-ylurea;4-methyl-1-phenylpentan-2-one;1-(1-methylpiperidin-4-yl)-3-propan-2-ylurea;N-[3-(propan-2-ylcarbamoylamino)propyl]acetamide;1-propan-2-yl-3-(1-prop-1-en-2-ylpiperidin-4-yl)urea;bis(1-propan-2-yl-3-propylurea) (PubChem CID 158051246) has the molecular formula C126H258N26O19 and a molecular weight of 2441.61 g/mol. Its IUPAC name is bis(1-butyl-3-propan-2-ylurea);1-cyclopentyl-4-methylpentan-2-one;1-[2-(dimethylamino)ethyl]-3-propan-2-ylurea;1-(4-hydroxycyclohexyl)-4-methylpentan-2-one;1-(2-hydroxy-2-methylpropyl)-3-propan-2-ylurea;1-[(2S)-2-hydroxypropyl]-3-propan-2-ylurea;1-(2-methoxyethyl)-3-propan-2-ylurea;4-methyl-1-phenylpentan-2-one;1-(1-methylpiperidin-4-yl)-3-propan-2-ylurea;N-[3-(propan-2-ylcarbamoylamino)propyl]acetamide;1-propan-2-yl-3-(1-prop-1-en-2-ylpiperidin-4-yl)urea;bis(1-propan-2-yl-3-propylurea).

Molecular Properties

Compound Namebis(1-butyl-3-propan-2-ylurea);1-cyclopentyl-4-methylpentan-2-one;1-[2-(dimethylamino)ethyl]-3-propan-2-ylurea;1-(4-hydroxycyclohexyl)-4-methylpentan-2-one;1-(2-hydroxy-2-methylpropyl)-3-propan-2-ylurea;1-[(2S)-2-hydroxypropyl]-3-propan-2-ylurea;1-(2-methoxyethyl)-3-propan-2-ylurea;4-methyl-1-phenylpentan-2-one;1-(1-methylpiperidin-4-yl)-3-propan-2-ylurea;N-[3-(propan-2-ylcarbamoylamino)propyl]acetamide;1-propan-2-yl-3-(1-prop-1-en-2-ylpiperidin-4-yl)urea;bis(1-propan-2-yl-3-propylurea)
PubChem CID158051246
Molecular FormulaC126H258N26O19
Molecular Weight2441.61 g/mol
Exact Mass2440.00
IUPAC Namebis(1-butyl-3-propan-2-ylurea);1-cyclopentyl-4-methylpentan-2-one;1-[2-(dimethylamino)ethyl]-3-propan-2-ylurea;1-(4-hydroxycyclohexyl)-4-methylpentan-2-one;1-(2-hydroxy-2-methylpropyl)-3-propan-2-ylurea;1-[(2S)-2-hydroxypropyl]-3-propan-2-ylurea;1-(2-methoxyethyl)-3-propan-2-ylurea;4-methyl-1-phenylpentan-2-one;1-(1-methylpiperidin-4-yl)-3-propan-2-ylurea;N-[3-(propan-2-ylcarbamoylamino)propyl]acetamide;1-propan-2-yl-3-(1-prop-1-en-2-ylpiperidin-4-yl)urea;bis(1-propan-2-yl-3-propylurea)
SMILESC=C(C)N1CCC(NC(=O)NC(C)C)CC1.CC(=O)NCCCNC(=O)NC(C)C.CC(C)CC(=O)CC1CCC(O)CC1.CC(C)CC(=O)CC1CCCC1.CC(C)CC(=O)Cc1ccccc1.CC(C)NC(=O)NC1CCN(C)CC1.CC(C)NC(=O)NCC(C)(C)O.CC(C)NC(=O)NCCN(C)C.CC(C)NC(=O)NC[C@H](C)O.CCCCNC(=O)NC(C)C.CCCCNC(=O)NC(C)C.CCCNC(=O)NC(C)C.CCCNC(=O)NC(C)C.COCCNC(=O)NC(C)C
InChIInChI=1S/C12H23N3O.C12H22O2.C12H16O.C11H20O.C10H21N3O.C9H19N3O2.C8H19N3O.C8H18N2O2.2C8H18N2O.2C7H16N2O2.2C7H16N2O/c1-9(2)13-12(16)14-11-5-7-15(8-6-11)10(3)4;1-9(2)7-12(14)8-10-3-5-11(13)6-4-10;1-10(2)8-12(13)9-11-6-4-3-5-7-11;1-9(2)7-11(12)8-10-5-3-4-6-10;1-8(2)11-10(14)12-9-4-6-13(3)7-5-9;1-7(2)12-9(14)11-6-4-5-10-8(3)13;1-7(2)10-8(12)9-5-6-11(3)4;1-6(2)10-7(11)9-5-8(3,4)12;2*1-4-5-6-9-8(11)10-7(2)3;1-6(2)9-7(10)8-4-5-11-3;1-5(2)9-7(11)8-4-6(3)10;2*1-4-5-8-7(10)9-6(2)3/h9,11H,3,5-8H2,1-2,4H3,(H2,13,14,16);9-11,13H,3-8H2,1-2H3;3-7,10H,8-9H2,1-2H3;9-10H,3-8H2,1-2H3;8-9H,4-7H2,1-3H3,(H2,11,12,14);7H,4-6H2,1-3H3,(H,10,13)(H2,11,12,14);7H,5-6H2,1-4H3,(H2,9,10,12);6,12H,5H2,1-4H3,(H2,9,10,11);2*7H,4-6H2,1-3H3,(H2,9,10,11);6H,4-5H2,1-3H3,(H2,8,9,10);5-6,10H,4H2,1-3H3,(H2,8,9,11);2*6H,4-5H2,1-3H3,(H2,8,9,10)/t;;;;;;;;;;;6-;;/m...........0../s1
InChIKeyFJMXBXYTXSMLHJ-VRGQQMMVSA-N
XLogP17.60
TPSA612.38 Ų
H-Bond Donors26
H-Bond Acceptors22
Rotatable Bonds50
Heavy Atoms171
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002441.61
LogP ≤ 517.60
H-Bond Donors ≤ 526
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze bis(1-butyl-3-propan-2-ylurea);1-cyclopentyl-4-methylpentan-2-one;1-[2-(dimethylamino)ethyl]-3-propan-2-ylurea;1-(4-hydroxycyclohexyl)-4-methylpentan-2-one;1-(2-hydroxy-2-methylpropyl)-3-propan-2-ylurea;1-[(2S)-2-hydroxypropyl]-3-propan-2-ylurea;1-(2-methoxyethyl)-3-propan-2-ylurea;4-methyl-1-phenylpentan-2-one;1-(1-methylpiperidin-4-yl)-3-propan-2-ylurea;N-[3-(propan-2-ylcarbamoylamino)propyl]acetamide;1-propan-2-yl-3-(1-prop-1-en-2-ylpiperidin-4-yl)urea;bis(1-propan-2-yl-3-propylurea) 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

N-[3-(dimethylamino)propyl]-2-[4-(propan-2-ylcarbamoylamino)piperidin-1-yl]benzamide
CID 42848459
1-[1-(3-phenoxypropanoyl)piperidin-4-yl]-3-propan-2-ylurea
CID 110820909
1-(1-methylpiperidin-4-yl)-3-(2-phenylethyl)urea
CID 11499904
N-(2-methoxyethyl)-2-[4-[(2-phenylacetyl)amino]piperidin-1-yl]benzamide
CID 42847988
1-benzyl-3-[1-(3-methylbutanoyl)piperidin-4-yl]urea
CID 47085415
1-ethyl-3-[4-[1-(2-phenylacetyl)piperidin-4-yl]butyl]urea
CID 169317885
4-[(2-phenylacetyl)amino]-N-propan-2-ylpiperidine-1-carboxamide
CID 110822348
ethyl 4-[[1-(dimethylamino)-3-phenylpropan-2-yl]carbamoylamino]piperidine-1-carboxylate
CID 60547220
1-cyclohexyl-3-[1-[2-(2-methoxyethylamino)acetyl]piperidin-4-yl]urea
CID 119750507
(2R)-2-(cyclopentylmethyl)-N-[2,2-dimethyl-4-oxo-4-[4-[(2-phenylacetyl)amino]piperidin-1-yl]butyl]-3-[formyl(hydroxy)amino]propanamide
CID 87697773
1-[1-[2-(4-methylphenyl)acetyl]piperidin-4-yl]-3-propylurea
CID 110822794
1-[1-(4-benzyl-3-oxopyrido[2,3-b]pyrazin-2-yl)piperidin-4-yl]-3-(2-methoxyethyl)urea
CID 53021717

Frequently Asked Questions

What is the IUPAC name of bis(1-butyl-3-propan-2-ylurea);1-cyclopentyl-4-methylpentan-2-one;1-[2-(dimethylamino)ethyl]-3-propan-2-ylurea;1-(4-hydroxycyclohexyl)-4-methylpentan-2-one;1-(2-hydroxy-2-methylpropyl)-3-propan-2-ylurea;1-[(2S)-2-hydroxypropyl]-3-propan-2-ylurea;1-(2-methoxyethyl)-3-propan-2-ylurea;4-methyl-1-phenylpentan-2-one;1-(1-methylpiperidin-4-yl)-3-propan-2-ylurea;N-[3-(propan-2-ylcarbamoylamino)propyl]acetamide;1-propan-2-yl-3-(1-prop-1-en-2-ylpiperidin-4-yl)urea;bis(1-propan-2-yl-3-propylurea)?
The IUPAC name of bis(1-butyl-3-propan-2-ylurea);1-cyclopentyl-4-methylpentan-2-one;1-[2-(dimethylamino)ethyl]-3-propan-2-ylurea;1-(4-hydroxycyclohexyl)-4-methylpentan-2-one;1-(2-hydroxy-2-methylpropyl)-3-propan-2-ylurea;1-[(2S)-2-hydroxypropyl]-3-propan-2-ylurea;1-(2-methoxyethyl)-3-propan-2-ylurea;4-methyl-1-phenylpentan-2-one;1-(1-methylpiperidin-4-yl)-3-propan-2-ylurea;N-[3-(propan-2-ylcarbamoylamino)propyl]acetamide;1-propan-2-yl-3-(1-prop-1-en-2-ylpiperidin-4-yl)urea;bis(1-propan-2-yl-3-propylurea) (CID 158051246) is bis(1-butyl-3-propan-2-ylurea);1-cyclopentyl-4-methylpentan-2-one;1-[2-(dimethylamino)ethyl]-3-propan-2-ylurea;1-(4-hydroxycyclohexyl)-4-methylpentan-2-one;1-(2-hydroxy-2-methylpropyl)-3-propan-2-ylurea;1-[(2S)-2-hydroxypropyl]-3-propan-2-ylurea;1-(2-methoxyethyl)-3-propan-2-ylurea;4-methyl-1-phenylpentan-2-one;1-(1-methylpiperidin-4-yl)-3-propan-2-ylurea;N-[3-(propan-2-ylcarbamoylamino)propyl]acetamide;1-propan-2-yl-3-(1-prop-1-en-2-ylpiperidin-4-yl)urea;bis(1-propan-2-yl-3-propylurea).
What is the SMILES notation for bis(1-butyl-3-propan-2-ylurea);1-cyclopentyl-4-methylpentan-2-one;1-[2-(dimethylamino)ethyl]-3-propan-2-ylurea;1-(4-hydroxycyclohexyl)-4-methylpentan-2-one;1-(2-hydroxy-2-methylpropyl)-3-propan-2-ylurea;1-[(2S)-2-hydroxypropyl]-3-propan-2-ylurea;1-(2-methoxyethyl)-3-propan-2-ylurea;4-methyl-1-phenylpentan-2-one;1-(1-methylpiperidin-4-yl)-3-propan-2-ylurea;N-[3-(propan-2-ylcarbamoylamino)propyl]acetamide;1-propan-2-yl-3-(1-prop-1-en-2-ylpiperidin-4-yl)urea;bis(1-propan-2-yl-3-propylurea)?
The canonical SMILES for bis(1-butyl-3-propan-2-ylurea);1-cyclopentyl-4-methylpentan-2-one;1-[2-(dimethylamino)ethyl]-3-propan-2-ylurea;1-(4-hydroxycyclohexyl)-4-methylpentan-2-one;1-(2-hydroxy-2-methylpropyl)-3-propan-2-ylurea;1-[(2S)-2-hydroxypropyl]-3-propan-2-ylurea;1-(2-methoxyethyl)-3-propan-2-ylurea;4-methyl-1-phenylpentan-2-one;1-(1-methylpiperidin-4-yl)-3-propan-2-ylurea;N-[3-(propan-2-ylcarbamoylamino)propyl]acetamide;1-propan-2-yl-3-(1-prop-1-en-2-ylpiperidin-4-yl)urea;bis(1-propan-2-yl-3-propylurea) is C=C(C)N1CCC(NC(=O)NC(C)C)CC1.CC(=O)NCCCNC(=O)NC(C)C.CC(C)CC(=O)CC1CCC(O)CC1.CC(C)CC(=O)CC1CCCC1.CC(C)CC(=O)Cc1ccccc1.CC(C)NC(=O)NC1CCN(C)CC1.CC(C)NC(=O)NCC(C)(C)O.CC(C)NC(=O)NCCN(C)C.CC(C)NC(=O)NC[C@H](C)O.CCCCNC(=O)NC(C)C.CCCCNC(=O)NC(C)C.CCCNC(=O)NC(C)C.CCCNC(=O)NC(C)C.COCCNC(=O)NC(C)C.
What is the InChIKey of bis(1-butyl-3-propan-2-ylurea);1-cyclopentyl-4-methylpentan-2-one;1-[2-(dimethylamino)ethyl]-3-propan-2-ylurea;1-(4-hydroxycyclohexyl)-4-methylpentan-2-one;1-(2-hydroxy-2-methylpropyl)-3-propan-2-ylurea;1-[(2S)-2-hydroxypropyl]-3-propan-2-ylurea;1-(2-methoxyethyl)-3-propan-2-ylurea;4-methyl-1-phenylpentan-2-one;1-(1-methylpiperidin-4-yl)-3-propan-2-ylurea;N-[3-(propan-2-ylcarbamoylamino)propyl]acetamide;1-propan-2-yl-3-(1-prop-1-en-2-ylpiperidin-4-yl)urea;bis(1-propan-2-yl-3-propylurea)?
The InChIKey is FJMXBXYTXSMLHJ-VRGQQMMVSA-N. The full InChI is InChI=1S/C12H23N3O.C12H22O2.C12H16O.C11H20O.C10H21N3O.C9H19N3O2.C8H19N3O.C8H18N2O2.2C8H18N2O.2C7H16N2O2.2C7H16N2O/c1-9(2)13-12(16)14-11-5-7-15(8-6-11)10(3)4;1-9(2)7-12(14)8-10-3-5-11(13)6-4-10;1-10(2)8-12(13)9-11-6-4-3-5-7-11;1-9(2)7-11(12)8-10-5-3-4-6-10;1-8(2)11-10(14)12-9-4-6-13(3)7-5-9;1-7(2)12-9(14)11-6-4-5-10-8(3)13;1-7(2)10-8(12)9-5-6-11(3)4;1-6(2)10-7(11)9-5-8(3,4)12;2*1-4-5-6-9-8(11)10-7(2)3;1-6(2)9-7(10)8-4-5-11-3;1-5(2)9-7(11)8-4-6(3)10;2*1-4-5-8-7(10)9-6(2)3/h9,11H,3,5-8H2,1-2,4H3,(H2,13,14,16);9-11,13H,3-8H2,1-2H3;3-7,10H,8-9H2,1-2H3;9-10H,3-8H2,1-2H3;8-9H,4-7H2,1-3H3,(H2,11,12,14);7H,4-6H2,1-3H3,(H,10,13)(H2,11,12,14);7H,5-6H2,1-4H3,(H2,9,10,12);6,12H,5H2,1-4H3,(H2,9,10,11);2*7H,4-6H2,1-3H3,(H2,9,10,11);6H,4-5H2,1-3H3,(H2,8,9,10);5-6,10H,4H2,1-3H3,(H2,8,9,11);2*6H,4-5H2,1-3H3,(H2,8,9,10)/t;;;;;;;;;;;6-;;/m...........0../s1.
What are the key properties of bis(1-butyl-3-propan-2-ylurea);1-cyclopentyl-4-methylpentan-2-one;1-[2-(dimethylamino)ethyl]-3-propan-2-ylurea;1-(4-hydroxycyclohexyl)-4-methylpentan-2-one;1-(2-hydroxy-2-methylpropyl)-3-propan-2-ylurea;1-[(2S)-2-hydroxypropyl]-3-propan-2-ylurea;1-(2-methoxyethyl)-3-propan-2-ylurea;4-methyl-1-phenylpentan-2-one;1-(1-methylpiperidin-4-yl)-3-propan-2-ylurea;N-[3-(propan-2-ylcarbamoylamino)propyl]acetamide;1-propan-2-yl-3-(1-prop-1-en-2-ylpiperidin-4-yl)urea;bis(1-propan-2-yl-3-propylurea)?
bis(1-butyl-3-propan-2-ylurea);1-cyclopentyl-4-methylpentan-2-one;1-[2-(dimethylamino)ethyl]-3-propan-2-ylurea;1-(4-hydroxycyclohexyl)-4-methylpentan-2-one;1-(2-hydroxy-2-methylpropyl)-3-propan-2-ylurea;1-[(2S)-2-hydroxypropyl]-3-propan-2-ylurea;1-(2-methoxyethyl)-3-propan-2-ylurea;4-methyl-1-phenylpentan-2-one;1-(1-methylpiperidin-4-yl)-3-propan-2-ylurea;N-[3-(propan-2-ylcarbamoylamino)propyl]acetamide;1-propan-2-yl-3-(1-prop-1-en-2-ylpiperidin-4-yl)urea;bis(1-propan-2-yl-3-propylurea) has a molecular weight of 2441.61 g/mol, XLogP of 17.60, 50 rotatable bonds, 26 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-butyl-3-propan-2-ylurea);1-cyclopentyl-4-methylpentan-2-one;1-[2-(dimethylamino)ethyl]-3-propan-2-ylurea;1-(4-hydroxycyclohexyl)-4-methylpentan-2-one;1-(2-hydroxy-2-methylpropyl)-3-propan-2-ylurea;1-[(2S)-2-hydroxypropyl]-3-propan-2-ylurea;1-(2-methoxyethyl)-3-propan-2-ylurea;4-methyl-1-phenylpentan-2-one;1-(1-methylpiperidin-4-yl)-3-propan-2-ylurea;N-[3-(propan-2-ylcarbamoylamino)propyl]acetamide;1-propan-2-yl-3-(1-prop-1-en-2-ylpiperidin-4-yl)urea;bis(1-propan-2-yl-3-propylurea) is sourced from PubChem (CID 158051246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).