3-(2-cyanopropan-2-yl)-N-[4-methyl-3-[(3-methyl-4-oxoquinazolin-6-yl)amino]phenyl]benzamide;5-[[2-[5-(1,1-difluoroethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]-1-methyl-N-[4-(trifluoromethyl)phenyl]benzimidazol-2-amine;(NE)-N-[5-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-5-pyridin-4-yl-1H-imidazol-4-yl]-2,3-dihydroinden-1-ylidene]hydroxylamine;4-[3-fluoro-4-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide

C101H89F9N20O8 — CID 172957479

IUPAC3-(2-cyanopropan-2-yl)-N-[4-methyl-3-[(3-methyl-4-oxoquinazolin-6-yl)amino]phenyl]benzamide;5-[[2-[5-(1,1-difluoroethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]-1-methyl-N-[4-(trifluoromethyl)phenyl]benzimidazol-2-amine;(NE)-N-[5-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-5-pyridin-4-yl-1H-imidazol-4-yl]-2,3-dihydroinden-1-ylidene]hydroxylamine;4-[3-fluoro-4-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide
SMILESCN(C)CCOc1ccc(-c2nc(-c3ccc4c(c3)CC/C4=N\O)c(-c3ccncc3)[nH]2)cc1.CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(C)c(C(F)(F)F)c3)c(F)c2)ccn1.Cc1ccc(NC(=O)c2cccc(C(C)(C)C#N)c2)cc1Nc1ccc2ncn(C)c(=O)c2c1.Cn1c(Nc2ccc(C(F)(F)F)cc2)nc2cc(Oc3ccnc(-c4ncc(C(C)(F)F)[nH]4)c3)ccc21
InChIInChI=1S/C27H27N5O2.C27H25N5O2.C25H19F5N6O.C22H18F4N4O3/c1-32(2)15-16-34-22-7-3-19(4-8-22)27-29-25(18-11-13-28-14-12-18)26(30-27)21-5-9-23-20(17-21)6-10-24(23)31-33;1-17-8-9-21(31-25(33)18-6-5-7-19(12-18)27(2,3)15-28)14-24(17)30-20-10-11-23-22(13-20)26(34)32(4)16-29-23;1-24(26,27)21-13-32-22(35-21)19-12-17(9-10-31-19)37-16-7-8-20-18(11-16)34-23(36(20)2)33-15-5-3-14(4-6-15)25(28,29)30;1-12-3-4-13(9-16(12)22(24,25)26)29-21(32)30-18-6-5-14(10-17(18)23)33-15-7-8-28-19(11-15)20(31)27-2/h3-5,7-9,11-14,17,33H,6,10,15-16H2,1-2H3,(H,29,30);5-14,16,30H,1-4H3,(H,31,33);3-13H,1-2H3,(H,32,35)(H,33,34);3-11H,1-2H3,(H,27,31)(H2,29,30,32)/b31-24+;;;
InChIKeyCHVWMOOYFJFKDE-WDYDTJNOSA-N
MW1881.94 g/mol
LogP22.28
Rot. Bonds23

About 3-(2-cyanopropan-2-yl)-N-[4-methyl-3-[(3-methyl-4-oxoquinazolin-6-yl)amino]phenyl]benzamide;5-[[2-[5-(1,1-difluoroethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]-1-methyl-N-[4-(trifluoromethyl)phenyl]benzimidazol-2-amine;(NE)-N-[5-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-5-pyridin-4-yl-1H-imidazol-4-yl]-2,3-dihydroinden-1-ylidene]hydroxylamine;4-[3-fluoro-4-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide

3-(2-cyanopropan-2-yl)-N-[4-methyl-3-[(3-methyl-4-oxoquinazolin-6-yl)amino]phenyl]benzamide;5-[[2-[5-(1,1-difluoroethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]-1-methyl-N-[4-(trifluoromethyl)phenyl]benzimidazol-2-amine;(NE)-N-[5-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-5-pyridin-4-yl-1H-imidazol-4-yl]-2,3-dihydroinden-1-ylidene]hydroxylamine;4-[3-fluoro-4-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide (PubChem CID 172957479) has the molecular formula C101H89F9N20O8 and a molecular weight of 1881.94 g/mol. Its IUPAC name is 3-(2-cyanopropan-2-yl)-N-[4-methyl-3-[(3-methyl-4-oxoquinazolin-6-yl)amino]phenyl]benzamide;5-[[2-[5-(1,1-difluoroethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]-1-methyl-N-[4-(trifluoromethyl)phenyl]benzimidazol-2-amine;(NE)-N-[5-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-5-pyridin-4-yl-1H-imidazol-4-yl]-2,3-dihydroinden-1-ylidene]hydroxylamine;4-[3-fluoro-4-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name3-(2-cyanopropan-2-yl)-N-[4-methyl-3-[(3-methyl-4-oxoquinazolin-6-yl)amino]phenyl]benzamide;5-[[2-[5-(1,1-difluoroethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]-1-methyl-N-[4-(trifluoromethyl)phenyl]benzimidazol-2-amine;(NE)-N-[5-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-5-pyridin-4-yl-1H-imidazol-4-yl]-2,3-dihydroinden-1-ylidene]hydroxylamine;4-[3-fluoro-4-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide
PubChem CID172957479
Molecular FormulaC101H89F9N20O8
Molecular Weight1881.94 g/mol
Exact Mass1880.70
IUPAC Name3-(2-cyanopropan-2-yl)-N-[4-methyl-3-[(3-methyl-4-oxoquinazolin-6-yl)amino]phenyl]benzamide;5-[[2-[5-(1,1-difluoroethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]-1-methyl-N-[4-(trifluoromethyl)phenyl]benzimidazol-2-amine;(NE)-N-[5-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-5-pyridin-4-yl-1H-imidazol-4-yl]-2,3-dihydroinden-1-ylidene]hydroxylamine;4-[3-fluoro-4-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide
SMILESCN(C)CCOc1ccc(-c2nc(-c3ccc4c(c3)CC/C4=N\O)c(-c3ccncc3)[nH]2)cc1.CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(C)c(C(F)(F)F)c3)c(F)c2)ccn1.Cc1ccc(NC(=O)c2cccc(C(C)(C)C#N)c2)cc1Nc1ccc2ncn(C)c(=O)c2c1.Cn1c(Nc2ccc(C(F)(F)F)cc2)nc2cc(Oc3ccnc(-c4ncc(C(C)(F)F)[nH]4)c3)ccc21
InChIInChI=1S/C27H27N5O2.C27H25N5O2.C25H19F5N6O.C22H18F4N4O3/c1-32(2)15-16-34-22-7-3-19(4-8-22)27-29-25(18-11-13-28-14-12-18)26(30-27)21-5-9-23-20(17-21)6-10-24(23)31-33;1-17-8-9-21(31-25(33)18-6-5-7-19(12-18)27(2,3)15-28)14-24(17)30-20-10-11-23-22(13-20)26(34)32(4)16-29-23;1-24(26,27)21-13-32-22(35-21)19-12-17(9-10-31-19)37-16-7-8-20-18(11-16)34-23(36(20)2)33-15-5-3-14(4-6-15)25(28,29)30;1-12-3-4-13(9-16(12)22(24,25)26)29-21(32)30-18-6-5-14(10-17(18)23)33-15-7-8-28-19(11-15)20(31)27-2/h3-5,7-9,11-14,17,33H,6,10,15-16H2,1-2H3,(H,29,30);5-14,16,30H,1-4H3,(H,31,33);3-13H,1-2H3,(H,32,35)(H,33,34);3-11H,1-2H3,(H,27,31)(H2,29,30,32)/b31-24+;;;
InChIKeyCHVWMOOYFJFKDE-WDYDTJNOSA-N
XLogP22.28
TPSA359.44 Ų
H-Bond Donors9
H-Bond Acceptors22
Rotatable Bonds23
Heavy Atoms138
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001881.94
LogP ≤ 522.28
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-(2-cyanopropan-2-yl)-N-[4-methyl-3-[(3-methyl-4-oxoquinazolin-6-yl)amino]phenyl]benzamide;5-[[2-[5-(1,1-difluoroethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]-1-methyl-N-[4-(trifluoromethyl)phenyl]benzimidazol-2-amine;(NE)-N-[5-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-5-pyridin-4-yl-1H-imidazol-4-yl]-2,3-dihydroinden-1-ylidene]hydroxylamine;4-[3-fluoro-4-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide with MolForge

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Related Compounds

N-(2-acetamido-5-methoxyphenyl)-3-(4-tert-butylphenyl)propanamide;3-(4-tert-butylphenyl)-N-(2-methylphenyl)propanamide;3-(4-tert-butylphenyl)-N-(3-phenoxyphenyl)propanamide;ethyl 2-[3-(4-tert-butylphenyl)propanoylamino]-1H-indole-3-carboxylate;3-[2-fluoro-4-(trifluoromethyl)phenyl]-N-(1H-indol-6-yl)propanamide;N-(1H-indol-5-yl)-3-[4-(trifluoromethyl)phenyl]propanamide;3-[2-piperidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]-N-quinolin-7-ylpropanamide
CID 160446222
N-(6-amino-5-chloro-3-pyridinyl)-2-methyl-5-[(3-methylbenzoyl)amino]benzamide;3-tert-butyl-N-[4-methyl-3-[(3-methyl-4-oxoquinazolin-6-yl)amino]phenyl]benzamide;4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide;[2,6-difluoro-3-[(methylidene-oxo-propan-2-yl-lambda6-sulfanyl)amino]phenyl]-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;(NE)-N-[5-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-5-pyridin-4-yl-1H-imidazol-4-yl]-2,3-dihydroinden-1-ylidene]hydroxylamine;1-methyl-5-[[2-(5-methyl-1H-imidazol-2-yl)-4-pyridinyl]oxy]-N-[4-(trifluoromethyl)phenyl]benzimidazol-2-amine
CID 172954786
3-(2-cyanopropan-2-yl)-N-[4-methyl-3-[(3-methyl-4-oxoquinazolin-6-yl)amino]phenyl]benzamide;5-[[2-[5-(1,1-difluoroethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]-1-methyl-N-[4-(trifluoromethyl)phenyl]benzimidazol-2-amine;2-[3-(1,1-difluoroethyl)phenyl]-1-[4-methyl-3-[(1-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]ethanone;(NE)-N-[5-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-5-pyridin-4-yl-1H-imidazol-4-yl]-2,3-dihydroinden-1-ylidene]hydroxylamine;3-(dimethylamino)-N-[3-[(4-methylbenzoyl)amino]phenyl]benzamide
CID 172958201
2-[4-(2,6-difluorophenoxy)phenyl]-1H-benzimidazole-4-carboxylic acid;2-[4-(2,3-difluorophenyl)phenyl]-1H-benzimidazole-4-carboxylic acid;6-fluoro-2-(4-pyridin-3-ylphenyl)-1H-benzimidazole-4-carboxylic acid;6-methyl-2-(4-pyridin-3-ylphenyl)-1H-benzimidazole-4-carboxylic acid;2-(4-morpholin-4-ylphenyl)-3H-indole-4-carboxylic acid;2-[4-(2-oxo-1-pyridinyl)phenyl]-3H-indole-4-carboxylic acid;2-(4-phenylphenyl)-3H-indene-4-carboxylic acid;2-(4-pyridin-4-ylphenyl)-1H-benzimidazole-4-carboxylic acid
CID 162266520
N-(6-amino-5-chloro-3-pyridinyl)-2-methyl-5-[2-(3-methylphenyl)-2-oxoethyl]benzamide;6-[[5-[2-(3-tert-butylphenyl)-2-oxoethyl]-2-methylphenyl]methyl]-3-methylquinazolin-4-one;4-[4-[(4-chloro-3-methylphenyl)carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide;N-[2,4-difluoro-3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-2-sulfonamide;(NE)-N-[5-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-5-pyridin-4-yl-1H-imidazol-4-yl]-2,3-dihydroinden-1-ylidene]hydroxylamine;1-methyl-5-[[2-(5-methyl-1H-imidazol-2-yl)-4-pyridinyl]oxy]-N-(4-methylphenyl)benzimidazol-2-amine
CID 172952203

Frequently Asked Questions

What is the IUPAC name of 3-(2-cyanopropan-2-yl)-N-[4-methyl-3-[(3-methyl-4-oxoquinazolin-6-yl)amino]phenyl]benzamide;5-[[2-[5-(1,1-difluoroethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]-1-methyl-N-[4-(trifluoromethyl)phenyl]benzimidazol-2-amine;(NE)-N-[5-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-5-pyridin-4-yl-1H-imidazol-4-yl]-2,3-dihydroinden-1-ylidene]hydroxylamine;4-[3-fluoro-4-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide?
The IUPAC name of 3-(2-cyanopropan-2-yl)-N-[4-methyl-3-[(3-methyl-4-oxoquinazolin-6-yl)amino]phenyl]benzamide;5-[[2-[5-(1,1-difluoroethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]-1-methyl-N-[4-(trifluoromethyl)phenyl]benzimidazol-2-amine;(NE)-N-[5-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-5-pyridin-4-yl-1H-imidazol-4-yl]-2,3-dihydroinden-1-ylidene]hydroxylamine;4-[3-fluoro-4-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide (CID 172957479) is 3-(2-cyanopropan-2-yl)-N-[4-methyl-3-[(3-methyl-4-oxoquinazolin-6-yl)amino]phenyl]benzamide;5-[[2-[5-(1,1-difluoroethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]-1-methyl-N-[4-(trifluoromethyl)phenyl]benzimidazol-2-amine;(NE)-N-[5-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-5-pyridin-4-yl-1H-imidazol-4-yl]-2,3-dihydroinden-1-ylidene]hydroxylamine;4-[3-fluoro-4-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide.
What is the SMILES notation for 3-(2-cyanopropan-2-yl)-N-[4-methyl-3-[(3-methyl-4-oxoquinazolin-6-yl)amino]phenyl]benzamide;5-[[2-[5-(1,1-difluoroethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]-1-methyl-N-[4-(trifluoromethyl)phenyl]benzimidazol-2-amine;(NE)-N-[5-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-5-pyridin-4-yl-1H-imidazol-4-yl]-2,3-dihydroinden-1-ylidene]hydroxylamine;4-[3-fluoro-4-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide?
The canonical SMILES for 3-(2-cyanopropan-2-yl)-N-[4-methyl-3-[(3-methyl-4-oxoquinazolin-6-yl)amino]phenyl]benzamide;5-[[2-[5-(1,1-difluoroethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]-1-methyl-N-[4-(trifluoromethyl)phenyl]benzimidazol-2-amine;(NE)-N-[5-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-5-pyridin-4-yl-1H-imidazol-4-yl]-2,3-dihydroinden-1-ylidene]hydroxylamine;4-[3-fluoro-4-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide is CN(C)CCOc1ccc(-c2nc(-c3ccc4c(c3)CC/C4=N\O)c(-c3ccncc3)[nH]2)cc1.CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(C)c(C(F)(F)F)c3)c(F)c2)ccn1.Cc1ccc(NC(=O)c2cccc(C(C)(C)C#N)c2)cc1Nc1ccc2ncn(C)c(=O)c2c1.Cn1c(Nc2ccc(C(F)(F)F)cc2)nc2cc(Oc3ccnc(-c4ncc(C(C)(F)F)[nH]4)c3)ccc21.
What is the InChIKey of 3-(2-cyanopropan-2-yl)-N-[4-methyl-3-[(3-methyl-4-oxoquinazolin-6-yl)amino]phenyl]benzamide;5-[[2-[5-(1,1-difluoroethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]-1-methyl-N-[4-(trifluoromethyl)phenyl]benzimidazol-2-amine;(NE)-N-[5-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-5-pyridin-4-yl-1H-imidazol-4-yl]-2,3-dihydroinden-1-ylidene]hydroxylamine;4-[3-fluoro-4-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide?
The InChIKey is CHVWMOOYFJFKDE-WDYDTJNOSA-N. The full InChI is InChI=1S/C27H27N5O2.C27H25N5O2.C25H19F5N6O.C22H18F4N4O3/c1-32(2)15-16-34-22-7-3-19(4-8-22)27-29-25(18-11-13-28-14-12-18)26(30-27)21-5-9-23-20(17-21)6-10-24(23)31-33;1-17-8-9-21(31-25(33)18-6-5-7-19(12-18)27(2,3)15-28)14-24(17)30-20-10-11-23-22(13-20)26(34)32(4)16-29-23;1-24(26,27)21-13-32-22(35-21)19-12-17(9-10-31-19)37-16-7-8-20-18(11-16)34-23(36(20)2)33-15-5-3-14(4-6-15)25(28,29)30;1-12-3-4-13(9-16(12)22(24,25)26)29-21(32)30-18-6-5-14(10-17(18)23)33-15-7-8-28-19(11-15)20(31)27-2/h3-5,7-9,11-14,17,33H,6,10,15-16H2,1-2H3,(H,29,30);5-14,16,30H,1-4H3,(H,31,33);3-13H,1-2H3,(H,32,35)(H,33,34);3-11H,1-2H3,(H,27,31)(H2,29,30,32)/b31-24+;;;.
What are the key properties of 3-(2-cyanopropan-2-yl)-N-[4-methyl-3-[(3-methyl-4-oxoquinazolin-6-yl)amino]phenyl]benzamide;5-[[2-[5-(1,1-difluoroethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]-1-methyl-N-[4-(trifluoromethyl)phenyl]benzimidazol-2-amine;(NE)-N-[5-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-5-pyridin-4-yl-1H-imidazol-4-yl]-2,3-dihydroinden-1-ylidene]hydroxylamine;4-[3-fluoro-4-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide?
3-(2-cyanopropan-2-yl)-N-[4-methyl-3-[(3-methyl-4-oxoquinazolin-6-yl)amino]phenyl]benzamide;5-[[2-[5-(1,1-difluoroethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]-1-methyl-N-[4-(trifluoromethyl)phenyl]benzimidazol-2-amine;(NE)-N-[5-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-5-pyridin-4-yl-1H-imidazol-4-yl]-2,3-dihydroinden-1-ylidene]hydroxylamine;4-[3-fluoro-4-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide has a molecular weight of 1881.94 g/mol, XLogP of 22.28, 23 rotatable bonds, 9 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyanopropan-2-yl)-N-[4-methyl-3-[(3-methyl-4-oxoquinazolin-6-yl)amino]phenyl]benzamide;5-[[2-[5-(1,1-difluoroethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]-1-methyl-N-[4-(trifluoromethyl)phenyl]benzimidazol-2-amine;(NE)-N-[5-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-5-pyridin-4-yl-1H-imidazol-4-yl]-2,3-dihydroinden-1-ylidene]hydroxylamine;4-[3-fluoro-4-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 172957479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).