6-amino-7-(4-chlorophenyl)-9-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]purin-8-one;6-amino-7-(4-chlorophenyl)-9-[(3R)-pyrrolidin-3-yl]purin-8-one;tert-butyl (3R)-3-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-(4-amino-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)pyrrolidine-1-carboxylate;(4-chlorophenyl)boronic acid;(E)-4-(dimethylamino)but-2-enoic acid

C83H100BCl4N25O13 — CID 159175975

IUPAC6-amino-7-(4-chlorophenyl)-9-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]purin-8-one;6-amino-7-(4-chlorophenyl)-9-[(3R)-pyrrolidin-3-yl]purin-8-one;tert-butyl (3R)-3-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-(4-amino-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)pyrrolidine-1-carboxylate;(4-chlorophenyl)boronic acid;(E)-4-(dimethylamino)but-2-enoic acid
SMILESCC(C)(C)OC(=O)N1CC[C@@H](N2C(=O)Cc3c(N)ncnc32)C1.CC(C)(C)OC(=O)N1CC[C@@H](n2c(=O)n(-c3ccc(Cl)cc3)c3c(N)ncnc32)C1.CN(C)C/C=C/C(=O)N1CC[C@@H](n2c(=O)n(-c3ccc(Cl)cc3)c3c(N)ncnc32)C1.CN(C)C/C=C/C(=O)O.Nc1ncnc2c1n(-c1ccc(Cl)cc1)c(=O)n2[C@@H]1CCNC1.OB(O)c1ccc(Cl)cc1
InChIInChI=1S/C21H24ClN7O2.C20H23ClN6O3.C15H15ClN6O.C15H21N5O3.C6H6BClO2.C6H11NO2/c1-26(2)10-3-4-17(30)27-11-9-16(12-27)29-20-18(19(23)24-13-25-20)28(21(29)31)15-7-5-14(22)6-8-15;1-20(2,3)30-19(29)25-9-8-14(10-25)27-17-15(16(22)23-11-24-17)26(18(27)28)13-6-4-12(21)5-7-13;16-9-1-3-10(4-2-9)21-12-13(17)19-8-20-14(12)22(15(21)23)11-5-6-18-7-11;1-15(2,3)23-14(22)19-5-4-9(7-19)20-11(21)6-10-12(16)17-8-18-13(10)20;8-6-3-1-5(2-4-6)7(9)10;1-7(2)5-3-4-6(8)9/h3-8,13,16H,9-12H2,1-2H3,(H2,23,24,25);4-7,11,14H,8-10H2,1-3H3,(H2,22,23,24);1-4,8,11,18H,5-7H2,(H2,17,19,20);8-9H,4-7H2,1-3H3,(H2,16,17,18);1-4,9-10H;3-4H,5H2,1-2H3,(H,8,9)/b4-3+;;;;;4-3+/t16-;14-;11-;9-;;/m1111../s1
InChIKeyKMGYSUSNIYBTHB-VFGCPQDYSA-N
MW1808.50 g/mol
LogP7.23
Rot. Bonds14

About 6-amino-7-(4-chlorophenyl)-9-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]purin-8-one;6-amino-7-(4-chlorophenyl)-9-[(3R)-pyrrolidin-3-yl]purin-8-one;tert-butyl (3R)-3-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-(4-amino-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)pyrrolidine-1-carboxylate;(4-chlorophenyl)boronic acid;(E)-4-(dimethylamino)but-2-enoic acid

6-amino-7-(4-chlorophenyl)-9-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]purin-8-one;6-amino-7-(4-chlorophenyl)-9-[(3R)-pyrrolidin-3-yl]purin-8-one;tert-butyl (3R)-3-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-(4-amino-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)pyrrolidine-1-carboxylate;(4-chlorophenyl)boronic acid;(E)-4-(dimethylamino)but-2-enoic acid (PubChem CID 159175975) has the molecular formula C83H100BCl4N25O13 and a molecular weight of 1808.50 g/mol. Its IUPAC name is 6-amino-7-(4-chlorophenyl)-9-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]purin-8-one;6-amino-7-(4-chlorophenyl)-9-[(3R)-pyrrolidin-3-yl]purin-8-one;tert-butyl (3R)-3-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-(4-amino-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)pyrrolidine-1-carboxylate;(4-chlorophenyl)boronic acid;(E)-4-(dimethylamino)but-2-enoic acid.

Molecular Properties

Compound Name6-amino-7-(4-chlorophenyl)-9-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]purin-8-one;6-amino-7-(4-chlorophenyl)-9-[(3R)-pyrrolidin-3-yl]purin-8-one;tert-butyl (3R)-3-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-(4-amino-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)pyrrolidine-1-carboxylate;(4-chlorophenyl)boronic acid;(E)-4-(dimethylamino)but-2-enoic acid
PubChem CID159175975
Molecular FormulaC83H100BCl4N25O13
Molecular Weight1808.50 g/mol
Exact Mass1805.68
IUPAC Name6-amino-7-(4-chlorophenyl)-9-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]purin-8-one;6-amino-7-(4-chlorophenyl)-9-[(3R)-pyrrolidin-3-yl]purin-8-one;tert-butyl (3R)-3-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-(4-amino-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)pyrrolidine-1-carboxylate;(4-chlorophenyl)boronic acid;(E)-4-(dimethylamino)but-2-enoic acid
SMILESCC(C)(C)OC(=O)N1CC[C@@H](N2C(=O)Cc3c(N)ncnc32)C1.CC(C)(C)OC(=O)N1CC[C@@H](n2c(=O)n(-c3ccc(Cl)cc3)c3c(N)ncnc32)C1.CN(C)C/C=C/C(=O)N1CC[C@@H](n2c(=O)n(-c3ccc(Cl)cc3)c3c(N)ncnc32)C1.CN(C)C/C=C/C(=O)O.Nc1ncnc2c1n(-c1ccc(Cl)cc1)c(=O)n2[C@@H]1CCNC1.OB(O)c1ccc(Cl)cc1
InChIInChI=1S/C21H24ClN7O2.C20H23ClN6O3.C15H15ClN6O.C15H21N5O3.C6H6BClO2.C6H11NO2/c1-26(2)10-3-4-17(30)27-11-9-16(12-27)29-20-18(19(23)24-13-25-20)28(21(29)31)15-7-5-14(22)6-8-15;1-20(2,3)30-19(29)25-9-8-14(10-25)27-17-15(16(22)23-11-24-17)26(18(27)28)13-6-4-12(21)5-7-13;16-9-1-3-10(4-2-9)21-12-13(17)19-8-20-14(12)22(15(21)23)11-5-6-18-7-11;1-15(2,3)23-14(22)19-5-4-9(7-19)20-11(21)6-10-12(16)17-8-18-13(10)20;8-6-3-1-5(2-4-6)7(9)10;1-7(2)5-3-4-6(8)9/h3-8,13,16H,9-12H2,1-2H3,(H2,23,24,25);4-7,11,14H,8-10H2,1-3H3,(H2,22,23,24);1-4,8,11,18H,5-7H2,(H2,17,19,20);8-9H,4-7H2,1-3H3,(H2,16,17,18);1-4,9-10H;3-4H,5H2,1-2H3,(H,8,9)/b4-3+;;;;;4-3+/t16-;14-;11-;9-;;/m1111../s1
InChIKeyKMGYSUSNIYBTHB-VFGCPQDYSA-N
XLogP7.23
TPSA483.96 Ų
H-Bond Donors8
H-Bond Acceptors33
Rotatable Bonds14
Heavy Atoms126
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001808.50
LogP ≤ 57.23
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1033

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 6-amino-7-(4-chlorophenyl)-9-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]purin-8-one;6-amino-7-(4-chlorophenyl)-9-[(3R)-pyrrolidin-3-yl]purin-8-one;tert-butyl (3R)-3-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-(4-amino-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)pyrrolidine-1-carboxylate;(4-chlorophenyl)boronic acid;(E)-4-(dimethylamino)but-2-enoic acid with MolForge

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Related Compounds

6-amino-7-(4-chlorophenyl)-9-[4-(methylamino)phenyl]purin-8-one;(E)-N-[4-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;tert-butyl N-[4-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]phenyl]-N-methylcarbamate;tert-butyl N-[4-(4-amino-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)phenyl]-N-methylcarbamate;(4-chlorophenyl)boronic acid;(E)-4-(dimethylamino)but-2-enoyl chloride;2,2,2-trifluoroacetaldehyde
CID 158871414
6-amino-7-(4-chlorophenyl)-9-[(3R)-piperidin-3-yl]purin-8-one;6-amino-7-(4-chlorophenyl)-9-[(3R)-1-prop-2-enoylpiperidin-3-yl]purin-8-one;tert-butyl (3R)-3-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]piperidine-1-carboxylate;prop-2-enoyl chloride
CID 157078383
6-amino-7-(4-chlorophenyl)-9-[4-(methylamino)phenyl]purin-8-one;(E)-N-[4-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;tert-butyl N-[4-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]phenyl]-N-methylcarbamate;tert-butyl N-[4-(4-amino-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)phenyl]-N-methylcarbamate;(4-chlorophenyl)boronic acid;(E)-4-(dimethylamino)but-2-enoyl chloride
CID 158198316
N-[4-[6-amino-9-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-8-oxopurin-7-yl]phenyl]benzamide;N-[4-[6-amino-8-oxo-9-[(3R)-pyrrolidin-3-yl]purin-7-yl]phenyl]benzamide;tert-butyl (3R)-3-[6-amino-7-(4-benzamidophenyl)-8-oxopurin-9-yl]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-(4-amino-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)pyrrolidine-1-carboxylate
CID 159207363
6-amino-7-(4-chlorophenyl)-9-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]purin-8-one;6-amino-7-(4-chlorophenyl)-9-[(3R)-pyrrolidin-3-yl]purin-8-one;tert-butyl (3R)-3-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-(4-amino-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)pyrrolidine-1-carboxylate;(E)-4-(dimethylamino)but-2-enoic acid;methane;(4-methylphenyl)boronic acid
CID 160166335
CID 160803698
CID 160803698
tert-butyl (3R)-3-[[5-amino-6-(dibenzylamino)pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-(4-amino-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)pyrrolidine-1-carboxylate;tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3R)-3-[[6-(dibenzylamino)-5-nitropyrimidin-4-yl]amino]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[4-(dibenzylamino)-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate;N,N-dibenzyl-6-chloro-5-nitropyrimidin-4-amine;methanol;(4-methylphenyl)boronic acid
CID 161096927
CID 161274220
CID 161274220
tert-butyl (3R)-3-[[5-amino-6-(dibenzylamino)pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-(4-amino-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)pyrrolidine-1-carboxylate;tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3R)-3-[[6-(dibenzylamino)-5-nitropyrimidin-4-yl]amino]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[4-(dibenzylamino)-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate;deuterioethane;N,N-dibenzyl-6-chloro-5-nitropyrimidin-4-amine;methane;methanol;(4-methylphenyl)boronic acid
CID 161541075

Frequently Asked Questions

What is the IUPAC name of 6-amino-7-(4-chlorophenyl)-9-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]purin-8-one;6-amino-7-(4-chlorophenyl)-9-[(3R)-pyrrolidin-3-yl]purin-8-one;tert-butyl (3R)-3-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-(4-amino-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)pyrrolidine-1-carboxylate;(4-chlorophenyl)boronic acid;(E)-4-(dimethylamino)but-2-enoic acid?
The IUPAC name of 6-amino-7-(4-chlorophenyl)-9-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]purin-8-one;6-amino-7-(4-chlorophenyl)-9-[(3R)-pyrrolidin-3-yl]purin-8-one;tert-butyl (3R)-3-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-(4-amino-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)pyrrolidine-1-carboxylate;(4-chlorophenyl)boronic acid;(E)-4-(dimethylamino)but-2-enoic acid (CID 159175975) is 6-amino-7-(4-chlorophenyl)-9-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]purin-8-one;6-amino-7-(4-chlorophenyl)-9-[(3R)-pyrrolidin-3-yl]purin-8-one;tert-butyl (3R)-3-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-(4-amino-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)pyrrolidine-1-carboxylate;(4-chlorophenyl)boronic acid;(E)-4-(dimethylamino)but-2-enoic acid.
What is the SMILES notation for 6-amino-7-(4-chlorophenyl)-9-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]purin-8-one;6-amino-7-(4-chlorophenyl)-9-[(3R)-pyrrolidin-3-yl]purin-8-one;tert-butyl (3R)-3-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-(4-amino-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)pyrrolidine-1-carboxylate;(4-chlorophenyl)boronic acid;(E)-4-(dimethylamino)but-2-enoic acid?
The canonical SMILES for 6-amino-7-(4-chlorophenyl)-9-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]purin-8-one;6-amino-7-(4-chlorophenyl)-9-[(3R)-pyrrolidin-3-yl]purin-8-one;tert-butyl (3R)-3-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-(4-amino-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)pyrrolidine-1-carboxylate;(4-chlorophenyl)boronic acid;(E)-4-(dimethylamino)but-2-enoic acid is CC(C)(C)OC(=O)N1CC[C@@H](N2C(=O)Cc3c(N)ncnc32)C1.CC(C)(C)OC(=O)N1CC[C@@H](n2c(=O)n(-c3ccc(Cl)cc3)c3c(N)ncnc32)C1.CN(C)C/C=C/C(=O)N1CC[C@@H](n2c(=O)n(-c3ccc(Cl)cc3)c3c(N)ncnc32)C1.CN(C)C/C=C/C(=O)O.Nc1ncnc2c1n(-c1ccc(Cl)cc1)c(=O)n2[C@@H]1CCNC1.OB(O)c1ccc(Cl)cc1.
What is the InChIKey of 6-amino-7-(4-chlorophenyl)-9-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]purin-8-one;6-amino-7-(4-chlorophenyl)-9-[(3R)-pyrrolidin-3-yl]purin-8-one;tert-butyl (3R)-3-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-(4-amino-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)pyrrolidine-1-carboxylate;(4-chlorophenyl)boronic acid;(E)-4-(dimethylamino)but-2-enoic acid?
The InChIKey is KMGYSUSNIYBTHB-VFGCPQDYSA-N. The full InChI is InChI=1S/C21H24ClN7O2.C20H23ClN6O3.C15H15ClN6O.C15H21N5O3.C6H6BClO2.C6H11NO2/c1-26(2)10-3-4-17(30)27-11-9-16(12-27)29-20-18(19(23)24-13-25-20)28(21(29)31)15-7-5-14(22)6-8-15;1-20(2,3)30-19(29)25-9-8-14(10-25)27-17-15(16(22)23-11-24-17)26(18(27)28)13-6-4-12(21)5-7-13;16-9-1-3-10(4-2-9)21-12-13(17)19-8-20-14(12)22(15(21)23)11-5-6-18-7-11;1-15(2,3)23-14(22)19-5-4-9(7-19)20-11(21)6-10-12(16)17-8-18-13(10)20;8-6-3-1-5(2-4-6)7(9)10;1-7(2)5-3-4-6(8)9/h3-8,13,16H,9-12H2,1-2H3,(H2,23,24,25);4-7,11,14H,8-10H2,1-3H3,(H2,22,23,24);1-4,8,11,18H,5-7H2,(H2,17,19,20);8-9H,4-7H2,1-3H3,(H2,16,17,18);1-4,9-10H;3-4H,5H2,1-2H3,(H,8,9)/b4-3+;;;;;4-3+/t16-;14-;11-;9-;;/m1111../s1.
What are the key properties of 6-amino-7-(4-chlorophenyl)-9-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]purin-8-one;6-amino-7-(4-chlorophenyl)-9-[(3R)-pyrrolidin-3-yl]purin-8-one;tert-butyl (3R)-3-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-(4-amino-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)pyrrolidine-1-carboxylate;(4-chlorophenyl)boronic acid;(E)-4-(dimethylamino)but-2-enoic acid?
6-amino-7-(4-chlorophenyl)-9-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]purin-8-one;6-amino-7-(4-chlorophenyl)-9-[(3R)-pyrrolidin-3-yl]purin-8-one;tert-butyl (3R)-3-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-(4-amino-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)pyrrolidine-1-carboxylate;(4-chlorophenyl)boronic acid;(E)-4-(dimethylamino)but-2-enoic acid has a molecular weight of 1808.50 g/mol, XLogP of 7.23, 14 rotatable bonds, 8 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-7-(4-chlorophenyl)-9-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]purin-8-one;6-amino-7-(4-chlorophenyl)-9-[(3R)-pyrrolidin-3-yl]purin-8-one;tert-butyl (3R)-3-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-(4-amino-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)pyrrolidine-1-carboxylate;(4-chlorophenyl)boronic acid;(E)-4-(dimethylamino)but-2-enoic acid is sourced from PubChem (CID 159175975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).