1-(4-acetyl-2-amino-3H-1-benzazepin-8-yl)-2-hydroxyethanone;4-acetyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepine-8-carboxylic acid;2-amino-8-(2-hydroxyacetyl)-3H-1-benzazepine-4-carboxylic acid;tert-butyl N-[4-acetyl-8-(2-hydroxyacetyl)-3H-1-benzazepin-2-yl]carbamate;tert-butyl 2-amino-8-(2-hydroxyacetyl)-3H-1-benzazepine-4-carboxylate;tert-butyl (E)-3-[4-(2-hydroxyacetyl)-2-nitrophenyl]-2-(isocyanomethyl)prop-2-enoate;4-(2-hydroxyacetyl)-2-nitrobenzaldehyde

C107H113N13O32 — CID 157239078

IUPAC1-(4-acetyl-2-amino-3H-1-benzazepin-8-yl)-2-hydroxyethanone;4-acetyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepine-8-carboxylic acid;2-amino-8-(2-hydroxyacetyl)-3H-1-benzazepine-4-carboxylic acid;tert-butyl N-[4-acetyl-8-(2-hydroxyacetyl)-3H-1-benzazepin-2-yl]carbamate;tert-butyl 2-amino-8-(2-hydroxyacetyl)-3H-1-benzazepine-4-carboxylate;tert-butyl (E)-3-[4-(2-hydroxyacetyl)-2-nitrophenyl]-2-(isocyanomethyl)prop-2-enoate;4-(2-hydroxyacetyl)-2-nitrobenzaldehyde
SMILESCC(=O)C1=Cc2ccc(C(=O)CO)cc2N=C(N)C1.CC(=O)C1=Cc2ccc(C(=O)CO)cc2N=C(NC(=O)OC(C)(C)C)C1.CC(=O)C1=Cc2ccc(C(=O)O)cc2N=C(NC(=O)OC(C)(C)C)C1.CC(C)(C)OC(=O)C1=Cc2ccc(C(=O)CO)cc2N=C(N)C1.NC1=Nc2cc(C(=O)CO)ccc2C=C(C(=O)O)C1.O=Cc1ccc(C(=O)CO)cc1[N+](=O)[O-].[C-]#[N+]C/C(=C\c1ccc(C(=O)CO)cc1[N+](=O)[O-])C(=O)OC(C)(C)C
InChIInChI=1S/C19H22N2O5.C18H20N2O5.C17H18N2O6.C17H20N2O4.C14H14N2O3.C13H12N2O4.C9H7NO5/c1-11(23)14-7-12-5-6-13(16(24)10-22)8-15(12)20-17(9-14)21-18(25)26-19(2,3)4;1-10(21)13-7-11-5-6-12(16(22)23)8-14(11)19-15(9-13)20-17(24)25-18(2,3)4;1-17(2,3)25-16(22)13(9-18-4)7-11-5-6-12(15(21)10-20)8-14(11)19(23)24;1-17(2,3)23-16(22)12-6-10-4-5-11(14(21)9-20)7-13(10)19-15(18)8-12;1-8(18)11-4-9-2-3-10(13(19)7-17)5-12(9)16-14(15)6-11;14-12-5-9(13(18)19)3-7-1-2-8(11(17)6-16)4-10(7)15-12;11-4-7-2-1-6(9(13)5-12)3-8(7)10(14)15/h5-8,22H,9-10H2,1-4H3,(H,20,21,25);5-8H,9H2,1-4H3,(H,22,23)(H,19,20,24);5-8,20H,9-10H2,1-3H3;4-7,20H,8-9H2,1-3H3,(H2,18,19);2-5,17H,6-7H2,1H3,(H2,15,16);1-4,16H,5-6H2,(H2,14,15)(H,18,19);1-4,12H,5H2/b;;13-7+;;;;
InChIKeyAUZKRLPMKLOZHY-SYCOGOPDSA-N
MW2093.14 g/mol
LogP13.03
Rot. Bonds24

About 1-(4-acetyl-2-amino-3H-1-benzazepin-8-yl)-2-hydroxyethanone;4-acetyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepine-8-carboxylic acid;2-amino-8-(2-hydroxyacetyl)-3H-1-benzazepine-4-carboxylic acid;tert-butyl N-[4-acetyl-8-(2-hydroxyacetyl)-3H-1-benzazepin-2-yl]carbamate;tert-butyl 2-amino-8-(2-hydroxyacetyl)-3H-1-benzazepine-4-carboxylate;tert-butyl (E)-3-[4-(2-hydroxyacetyl)-2-nitrophenyl]-2-(isocyanomethyl)prop-2-enoate;4-(2-hydroxyacetyl)-2-nitrobenzaldehyde

1-(4-acetyl-2-amino-3H-1-benzazepin-8-yl)-2-hydroxyethanone;4-acetyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepine-8-carboxylic acid;2-amino-8-(2-hydroxyacetyl)-3H-1-benzazepine-4-carboxylic acid;tert-butyl N-[4-acetyl-8-(2-hydroxyacetyl)-3H-1-benzazepin-2-yl]carbamate;tert-butyl 2-amino-8-(2-hydroxyacetyl)-3H-1-benzazepine-4-carboxylate;tert-butyl (E)-3-[4-(2-hydroxyacetyl)-2-nitrophenyl]-2-(isocyanomethyl)prop-2-enoate;4-(2-hydroxyacetyl)-2-nitrobenzaldehyde (PubChem CID 157239078) has the molecular formula C107H113N13O32 and a molecular weight of 2093.14 g/mol. Its IUPAC name is 1-(4-acetyl-2-amino-3H-1-benzazepin-8-yl)-2-hydroxyethanone;4-acetyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepine-8-carboxylic acid;2-amino-8-(2-hydroxyacetyl)-3H-1-benzazepine-4-carboxylic acid;tert-butyl N-[4-acetyl-8-(2-hydroxyacetyl)-3H-1-benzazepin-2-yl]carbamate;tert-butyl 2-amino-8-(2-hydroxyacetyl)-3H-1-benzazepine-4-carboxylate;tert-butyl (E)-3-[4-(2-hydroxyacetyl)-2-nitrophenyl]-2-(isocyanomethyl)prop-2-enoate;4-(2-hydroxyacetyl)-2-nitrobenzaldehyde.

Molecular Properties

Compound Name1-(4-acetyl-2-amino-3H-1-benzazepin-8-yl)-2-hydroxyethanone;4-acetyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepine-8-carboxylic acid;2-amino-8-(2-hydroxyacetyl)-3H-1-benzazepine-4-carboxylic acid;tert-butyl N-[4-acetyl-8-(2-hydroxyacetyl)-3H-1-benzazepin-2-yl]carbamate;tert-butyl 2-amino-8-(2-hydroxyacetyl)-3H-1-benzazepine-4-carboxylate;tert-butyl (E)-3-[4-(2-hydroxyacetyl)-2-nitrophenyl]-2-(isocyanomethyl)prop-2-enoate;4-(2-hydroxyacetyl)-2-nitrobenzaldehyde
PubChem CID157239078
Molecular FormulaC107H113N13O32
Molecular Weight2093.14 g/mol
Exact Mass2091.76
IUPAC Name1-(4-acetyl-2-amino-3H-1-benzazepin-8-yl)-2-hydroxyethanone;4-acetyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepine-8-carboxylic acid;2-amino-8-(2-hydroxyacetyl)-3H-1-benzazepine-4-carboxylic acid;tert-butyl N-[4-acetyl-8-(2-hydroxyacetyl)-3H-1-benzazepin-2-yl]carbamate;tert-butyl 2-amino-8-(2-hydroxyacetyl)-3H-1-benzazepine-4-carboxylate;tert-butyl (E)-3-[4-(2-hydroxyacetyl)-2-nitrophenyl]-2-(isocyanomethyl)prop-2-enoate;4-(2-hydroxyacetyl)-2-nitrobenzaldehyde
SMILESCC(=O)C1=Cc2ccc(C(=O)CO)cc2N=C(N)C1.CC(=O)C1=Cc2ccc(C(=O)CO)cc2N=C(NC(=O)OC(C)(C)C)C1.CC(=O)C1=Cc2ccc(C(=O)O)cc2N=C(NC(=O)OC(C)(C)C)C1.CC(C)(C)OC(=O)C1=Cc2ccc(C(=O)CO)cc2N=C(N)C1.NC1=Nc2cc(C(=O)CO)ccc2C=C(C(=O)O)C1.O=Cc1ccc(C(=O)CO)cc1[N+](=O)[O-].[C-]#[N+]C/C(=C\c1ccc(C(=O)CO)cc1[N+](=O)[O-])C(=O)OC(C)(C)C
InChIInChI=1S/C19H22N2O5.C18H20N2O5.C17H18N2O6.C17H20N2O4.C14H14N2O3.C13H12N2O4.C9H7NO5/c1-11(23)14-7-12-5-6-13(16(24)10-22)8-15(12)20-17(9-14)21-18(25)26-19(2,3)4;1-10(21)13-7-11-5-6-12(16(22)23)8-14(11)19-15(9-13)20-17(24)25-18(2,3)4;1-17(2,3)25-16(22)13(9-18-4)7-11-5-6-12(15(21)10-20)8-14(11)19(23)24;1-17(2,3)23-16(22)12-6-10-4-5-11(14(21)9-20)7-13(10)19-15(18)8-12;1-8(18)11-4-9-2-3-10(13(19)7-17)5-12(9)16-14(15)6-11;14-12-5-9(13(18)19)3-7-1-2-8(11(17)6-16)4-10(7)15-12;11-4-7-2-1-6(9(13)5-12)3-8(7)10(14)15/h5-8,22H,9-10H2,1-4H3,(H,20,21,25);5-8H,9H2,1-4H3,(H,22,23)(H,19,20,24);5-8,20H,9-10H2,1-3H3;4-7,20H,8-9H2,1-3H3,(H2,18,19);2-5,17H,6-7H2,1H3,(H2,15,16);1-4,16H,5-6H2,(H2,14,15)(H,18,19);1-4,12H,5H2/b;;13-7+;;;;
InChIKeyAUZKRLPMKLOZHY-SYCOGOPDSA-N
XLogP13.03
TPSA726.44 Ų
H-Bond Donors13
H-Bond Acceptors38
Rotatable Bonds24
Heavy Atoms152
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002093.14
LogP ≤ 513.03
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1038

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Analyze 1-(4-acetyl-2-amino-3H-1-benzazepin-8-yl)-2-hydroxyethanone;4-acetyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepine-8-carboxylic acid;2-amino-8-(2-hydroxyacetyl)-3H-1-benzazepine-4-carboxylic acid;tert-butyl N-[4-acetyl-8-(2-hydroxyacetyl)-3H-1-benzazepin-2-yl]carbamate;tert-butyl 2-amino-8-(2-hydroxyacetyl)-3H-1-benzazepine-4-carboxylate;tert-butyl (E)-3-[4-(2-hydroxyacetyl)-2-nitrophenyl]-2-(isocyanomethyl)prop-2-enoate;4-(2-hydroxyacetyl)-2-nitrobenzaldehyde with MolForge

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Related Compounds

4-[4-acetyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepin-8-yl]benzoic acid
CID 163915771
2-amino-8-oxaldehydoyl-N,N-dipropyl-3H-1-benzazepine-4-carboxamide;tert-butyl N-[4-(dipropylcarbamoyl)-8-oxaldehydoyl-3H-1-benzazepin-2-yl]carbamate
CID 158284521
2-amino-8-[6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-pyridinyl]-3H-1-benzazepine-4-carboxylic acid
CID 163402718
4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-nitrobenzoic acid
CID 60844887
tert-butyl (E)-3-(4-bromo-2-nitrophenyl)-2-(cyanomethyl)prop-2-enoate
CID 176640075
2-amino-4-N,4-N-dipropyl-8-N-(1,2,3,4-tetrahydroquinolin-7-yl)-3H-1-benzazepine-4,8-dicarboxamide;tert-butyl 7-amino-3,4-dihydro-2H-quinoline-1-carboxylate;4-(dipropylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepine-8-carboxylic acid
CID 158863223
tert-butyl N-[8-[[5-(aminomethyl)-3-pyridinyl]carbamoyl]-4-(dipropylcarbamoyl)-3H-1-benzazepin-2-yl]carbamate
CID 138492297
tert-butyl 3-amino-4-methylbenzoate;tert-butyl 4-methyl-3-nitrobenzoate;ethanol;methane
CID 159304432
tert-butyl 4-acetyl-3-nitrobenzoate
CID 71466813
potassium;2-amino-8-[4-(methylsulfonimidoyl)phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide;tert-butyl N-[4-(dipropylcarbamoyl)-8-(4-methylsulfinylphenyl)-3H-1-benzazepin-2-yl]carbamate;hydride;methane
CID 160817947
tert-butyl N-(4-acetyl-8-benzylsulfanyl-3H-1-benzazepin-2-yl)carbamate;tert-butyl N-(4-acetyl-8-bromo-3H-1-benzazepin-2-yl)carbamate;bis(tert-butyl N-[4-acetyl-8-(methylaminomethyl)-3H-1-benzazepin-2-yl]carbamate);thiophosphorosomethane;2,2,2-trifluoroacetaldehyde
CID 158855097
2-amino-4-[ethoxy(hydroxy)methyl]-3H-1-benzazepine-8-carboxylic acid
CID 155406733

Frequently Asked Questions

What is the IUPAC name of 1-(4-acetyl-2-amino-3H-1-benzazepin-8-yl)-2-hydroxyethanone;4-acetyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepine-8-carboxylic acid;2-amino-8-(2-hydroxyacetyl)-3H-1-benzazepine-4-carboxylic acid;tert-butyl N-[4-acetyl-8-(2-hydroxyacetyl)-3H-1-benzazepin-2-yl]carbamate;tert-butyl 2-amino-8-(2-hydroxyacetyl)-3H-1-benzazepine-4-carboxylate;tert-butyl (E)-3-[4-(2-hydroxyacetyl)-2-nitrophenyl]-2-(isocyanomethyl)prop-2-enoate;4-(2-hydroxyacetyl)-2-nitrobenzaldehyde?
The IUPAC name of 1-(4-acetyl-2-amino-3H-1-benzazepin-8-yl)-2-hydroxyethanone;4-acetyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepine-8-carboxylic acid;2-amino-8-(2-hydroxyacetyl)-3H-1-benzazepine-4-carboxylic acid;tert-butyl N-[4-acetyl-8-(2-hydroxyacetyl)-3H-1-benzazepin-2-yl]carbamate;tert-butyl 2-amino-8-(2-hydroxyacetyl)-3H-1-benzazepine-4-carboxylate;tert-butyl (E)-3-[4-(2-hydroxyacetyl)-2-nitrophenyl]-2-(isocyanomethyl)prop-2-enoate;4-(2-hydroxyacetyl)-2-nitrobenzaldehyde (CID 157239078) is 1-(4-acetyl-2-amino-3H-1-benzazepin-8-yl)-2-hydroxyethanone;4-acetyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepine-8-carboxylic acid;2-amino-8-(2-hydroxyacetyl)-3H-1-benzazepine-4-carboxylic acid;tert-butyl N-[4-acetyl-8-(2-hydroxyacetyl)-3H-1-benzazepin-2-yl]carbamate;tert-butyl 2-amino-8-(2-hydroxyacetyl)-3H-1-benzazepine-4-carboxylate;tert-butyl (E)-3-[4-(2-hydroxyacetyl)-2-nitrophenyl]-2-(isocyanomethyl)prop-2-enoate;4-(2-hydroxyacetyl)-2-nitrobenzaldehyde.
What is the SMILES notation for 1-(4-acetyl-2-amino-3H-1-benzazepin-8-yl)-2-hydroxyethanone;4-acetyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepine-8-carboxylic acid;2-amino-8-(2-hydroxyacetyl)-3H-1-benzazepine-4-carboxylic acid;tert-butyl N-[4-acetyl-8-(2-hydroxyacetyl)-3H-1-benzazepin-2-yl]carbamate;tert-butyl 2-amino-8-(2-hydroxyacetyl)-3H-1-benzazepine-4-carboxylate;tert-butyl (E)-3-[4-(2-hydroxyacetyl)-2-nitrophenyl]-2-(isocyanomethyl)prop-2-enoate;4-(2-hydroxyacetyl)-2-nitrobenzaldehyde?
The canonical SMILES for 1-(4-acetyl-2-amino-3H-1-benzazepin-8-yl)-2-hydroxyethanone;4-acetyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepine-8-carboxylic acid;2-amino-8-(2-hydroxyacetyl)-3H-1-benzazepine-4-carboxylic acid;tert-butyl N-[4-acetyl-8-(2-hydroxyacetyl)-3H-1-benzazepin-2-yl]carbamate;tert-butyl 2-amino-8-(2-hydroxyacetyl)-3H-1-benzazepine-4-carboxylate;tert-butyl (E)-3-[4-(2-hydroxyacetyl)-2-nitrophenyl]-2-(isocyanomethyl)prop-2-enoate;4-(2-hydroxyacetyl)-2-nitrobenzaldehyde is CC(=O)C1=Cc2ccc(C(=O)CO)cc2N=C(N)C1.CC(=O)C1=Cc2ccc(C(=O)CO)cc2N=C(NC(=O)OC(C)(C)C)C1.CC(=O)C1=Cc2ccc(C(=O)O)cc2N=C(NC(=O)OC(C)(C)C)C1.CC(C)(C)OC(=O)C1=Cc2ccc(C(=O)CO)cc2N=C(N)C1.NC1=Nc2cc(C(=O)CO)ccc2C=C(C(=O)O)C1.O=Cc1ccc(C(=O)CO)cc1[N+](=O)[O-].[C-]#[N+]C/C(=C\c1ccc(C(=O)CO)cc1[N+](=O)[O-])C(=O)OC(C)(C)C.
What is the InChIKey of 1-(4-acetyl-2-amino-3H-1-benzazepin-8-yl)-2-hydroxyethanone;4-acetyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepine-8-carboxylic acid;2-amino-8-(2-hydroxyacetyl)-3H-1-benzazepine-4-carboxylic acid;tert-butyl N-[4-acetyl-8-(2-hydroxyacetyl)-3H-1-benzazepin-2-yl]carbamate;tert-butyl 2-amino-8-(2-hydroxyacetyl)-3H-1-benzazepine-4-carboxylate;tert-butyl (E)-3-[4-(2-hydroxyacetyl)-2-nitrophenyl]-2-(isocyanomethyl)prop-2-enoate;4-(2-hydroxyacetyl)-2-nitrobenzaldehyde?
The InChIKey is AUZKRLPMKLOZHY-SYCOGOPDSA-N. The full InChI is InChI=1S/C19H22N2O5.C18H20N2O5.C17H18N2O6.C17H20N2O4.C14H14N2O3.C13H12N2O4.C9H7NO5/c1-11(23)14-7-12-5-6-13(16(24)10-22)8-15(12)20-17(9-14)21-18(25)26-19(2,3)4;1-10(21)13-7-11-5-6-12(16(22)23)8-14(11)19-15(9-13)20-17(24)25-18(2,3)4;1-17(2,3)25-16(22)13(9-18-4)7-11-5-6-12(15(21)10-20)8-14(11)19(23)24;1-17(2,3)23-16(22)12-6-10-4-5-11(14(21)9-20)7-13(10)19-15(18)8-12;1-8(18)11-4-9-2-3-10(13(19)7-17)5-12(9)16-14(15)6-11;14-12-5-9(13(18)19)3-7-1-2-8(11(17)6-16)4-10(7)15-12;11-4-7-2-1-6(9(13)5-12)3-8(7)10(14)15/h5-8,22H,9-10H2,1-4H3,(H,20,21,25);5-8H,9H2,1-4H3,(H,22,23)(H,19,20,24);5-8,20H,9-10H2,1-3H3;4-7,20H,8-9H2,1-3H3,(H2,18,19);2-5,17H,6-7H2,1H3,(H2,15,16);1-4,16H,5-6H2,(H2,14,15)(H,18,19);1-4,12H,5H2/b;;13-7+;;;;.
What are the key properties of 1-(4-acetyl-2-amino-3H-1-benzazepin-8-yl)-2-hydroxyethanone;4-acetyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepine-8-carboxylic acid;2-amino-8-(2-hydroxyacetyl)-3H-1-benzazepine-4-carboxylic acid;tert-butyl N-[4-acetyl-8-(2-hydroxyacetyl)-3H-1-benzazepin-2-yl]carbamate;tert-butyl 2-amino-8-(2-hydroxyacetyl)-3H-1-benzazepine-4-carboxylate;tert-butyl (E)-3-[4-(2-hydroxyacetyl)-2-nitrophenyl]-2-(isocyanomethyl)prop-2-enoate;4-(2-hydroxyacetyl)-2-nitrobenzaldehyde?
1-(4-acetyl-2-amino-3H-1-benzazepin-8-yl)-2-hydroxyethanone;4-acetyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepine-8-carboxylic acid;2-amino-8-(2-hydroxyacetyl)-3H-1-benzazepine-4-carboxylic acid;tert-butyl N-[4-acetyl-8-(2-hydroxyacetyl)-3H-1-benzazepin-2-yl]carbamate;tert-butyl 2-amino-8-(2-hydroxyacetyl)-3H-1-benzazepine-4-carboxylate;tert-butyl (E)-3-[4-(2-hydroxyacetyl)-2-nitrophenyl]-2-(isocyanomethyl)prop-2-enoate;4-(2-hydroxyacetyl)-2-nitrobenzaldehyde has a molecular weight of 2093.14 g/mol, XLogP of 13.03, 24 rotatable bonds, 13 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetyl-2-amino-3H-1-benzazepin-8-yl)-2-hydroxyethanone;4-acetyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepine-8-carboxylic acid;2-amino-8-(2-hydroxyacetyl)-3H-1-benzazepine-4-carboxylic acid;tert-butyl N-[4-acetyl-8-(2-hydroxyacetyl)-3H-1-benzazepin-2-yl]carbamate;tert-butyl 2-amino-8-(2-hydroxyacetyl)-3H-1-benzazepine-4-carboxylate;tert-butyl (E)-3-[4-(2-hydroxyacetyl)-2-nitrophenyl]-2-(isocyanomethyl)prop-2-enoate;4-(2-hydroxyacetyl)-2-nitrobenzaldehyde is sourced from PubChem (CID 157239078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).