[7-(4-acetylcyclohexanecarbonyl)oxy-2-[4-(3,5-dimethylphenyl)phenyl]-1,3-benzothiazol-4-yl] 4-acetylcyclohexane-1-carboxylate;6-(4-methoxycyclohexyl)oxyhexyl prop-2-enoate;4-(4-methoxyphenoxy)butyl prop-2-enoate;4-(4-methoxyphenoxy)carbonyloxybutyl prop-2-enoate;6-(4-methoxyphenoxy)hexyl prop-2-enoate;4-prop-2-enoyloxybutyl 4-methoxybenzoate;6-prop-2-enoyloxyhexyl 4-methoxybenzoate

C132H167NO34S — CID 158215339

IUPAC[7-(4-acetylcyclohexanecarbonyl)oxy-2-[4-(3,5-dimethylphenyl)phenyl]-1,3-benzothiazol-4-yl] 4-acetylcyclohexane-1-carboxylate;6-(4-methoxycyclohexyl)oxyhexyl prop-2-enoate;4-(4-methoxyphenoxy)butyl prop-2-enoate;4-(4-methoxyphenoxy)carbonyloxybutyl prop-2-enoate;6-(4-methoxyphenoxy)hexyl prop-2-enoate;4-prop-2-enoyloxybutyl 4-methoxybenzoate;6-prop-2-enoyloxyhexyl 4-methoxybenzoate
SMILESC=CC(=O)OCCCCCCOC(=O)c1ccc(OC)cc1.C=CC(=O)OCCCCCCOC1CCC(OC)CC1.C=CC(=O)OCCCCCCOc1ccc(OC)cc1.C=CC(=O)OCCCCOC(=O)Oc1ccc(OC)cc1.C=CC(=O)OCCCCOC(=O)c1ccc(OC)cc1.C=CC(=O)OCCCCOc1ccc(OC)cc1.CC(=O)C1CCC(C(=O)Oc2ccc(OC(=O)C3CCC(C(C)=O)CC3)c3sc(-c4ccc(-c5cc(C)cc(C)c5)cc4)nc23)CC1
InChIInChI=1S/C39H41NO6S.C17H22O5.C16H28O4.C16H22O4.C15H18O6.C15H18O5.C14H18O4/c1-22-19-23(2)21-32(20-22)28-9-11-29(12-10-28)37-40-35-33(45-38(43)30-13-5-26(6-14-30)24(3)41)17-18-34(36(35)47-37)46-39(44)31-15-7-27(8-16-31)25(4)42;1-3-16(18)21-12-6-4-5-7-13-22-17(19)14-8-10-15(20-2)11-9-14;2*1-3-16(17)20-13-7-5-4-6-12-19-15-10-8-14(18-2)9-11-15;1-3-14(16)19-10-4-5-11-20-15(17)21-13-8-6-12(18-2)7-9-13;1-3-14(16)19-10-4-5-11-20-15(17)12-6-8-13(18-2)9-7-12;1-3-14(15)18-11-5-4-10-17-13-8-6-12(16-2)7-9-13/h9-12,17-21,26-27,30-31H,5-8,13-16H2,1-4H3;3,8-11H,1,4-7,12-13H2,2H3;3,14-15H,1,4-13H2,2H3;3,8-11H,1,4-7,12-13H2,2H3;3,6-9H,1,4-5,10-11H2,2H3;3,6-9H,1,4-5,10-11H2,2H3;3,6-9H,1,4-5,10-11H2,2H3
InChIKeyGCORGFANZVVMGE-UHFFFAOYSA-N
MW2343.83 g/mol
LogP26.27
Rot. Bonds62

About [7-(4-acetylcyclohexanecarbonyl)oxy-2-[4-(3,5-dimethylphenyl)phenyl]-1,3-benzothiazol-4-yl] 4-acetylcyclohexane-1-carboxylate;6-(4-methoxycyclohexyl)oxyhexyl prop-2-enoate;4-(4-methoxyphenoxy)butyl prop-2-enoate;4-(4-methoxyphenoxy)carbonyloxybutyl prop-2-enoate;6-(4-methoxyphenoxy)hexyl prop-2-enoate;4-prop-2-enoyloxybutyl 4-methoxybenzoate;6-prop-2-enoyloxyhexyl 4-methoxybenzoate

[7-(4-acetylcyclohexanecarbonyl)oxy-2-[4-(3,5-dimethylphenyl)phenyl]-1,3-benzothiazol-4-yl] 4-acetylcyclohexane-1-carboxylate;6-(4-methoxycyclohexyl)oxyhexyl prop-2-enoate;4-(4-methoxyphenoxy)butyl prop-2-enoate;4-(4-methoxyphenoxy)carbonyloxybutyl prop-2-enoate;6-(4-methoxyphenoxy)hexyl prop-2-enoate;4-prop-2-enoyloxybutyl 4-methoxybenzoate;6-prop-2-enoyloxyhexyl 4-methoxybenzoate (PubChem CID 158215339) has the molecular formula C132H167NO34S and a molecular weight of 2343.83 g/mol. Its IUPAC name is [7-(4-acetylcyclohexanecarbonyl)oxy-2-[4-(3,5-dimethylphenyl)phenyl]-1,3-benzothiazol-4-yl] 4-acetylcyclohexane-1-carboxylate;6-(4-methoxycyclohexyl)oxyhexyl prop-2-enoate;4-(4-methoxyphenoxy)butyl prop-2-enoate;4-(4-methoxyphenoxy)carbonyloxybutyl prop-2-enoate;6-(4-methoxyphenoxy)hexyl prop-2-enoate;4-prop-2-enoyloxybutyl 4-methoxybenzoate;6-prop-2-enoyloxyhexyl 4-methoxybenzoate.

Molecular Properties

Compound Name[7-(4-acetylcyclohexanecarbonyl)oxy-2-[4-(3,5-dimethylphenyl)phenyl]-1,3-benzothiazol-4-yl] 4-acetylcyclohexane-1-carboxylate;6-(4-methoxycyclohexyl)oxyhexyl prop-2-enoate;4-(4-methoxyphenoxy)butyl prop-2-enoate;4-(4-methoxyphenoxy)carbonyloxybutyl prop-2-enoate;6-(4-methoxyphenoxy)hexyl prop-2-enoate;4-prop-2-enoyloxybutyl 4-methoxybenzoate;6-prop-2-enoyloxyhexyl 4-methoxybenzoate
PubChem CID158215339
Molecular FormulaC132H167NO34S
Molecular Weight2343.83 g/mol
Exact Mass2342.11
IUPAC Name[7-(4-acetylcyclohexanecarbonyl)oxy-2-[4-(3,5-dimethylphenyl)phenyl]-1,3-benzothiazol-4-yl] 4-acetylcyclohexane-1-carboxylate;6-(4-methoxycyclohexyl)oxyhexyl prop-2-enoate;4-(4-methoxyphenoxy)butyl prop-2-enoate;4-(4-methoxyphenoxy)carbonyloxybutyl prop-2-enoate;6-(4-methoxyphenoxy)hexyl prop-2-enoate;4-prop-2-enoyloxybutyl 4-methoxybenzoate;6-prop-2-enoyloxyhexyl 4-methoxybenzoate
SMILESC=CC(=O)OCCCCCCOC(=O)c1ccc(OC)cc1.C=CC(=O)OCCCCCCOC1CCC(OC)CC1.C=CC(=O)OCCCCCCOc1ccc(OC)cc1.C=CC(=O)OCCCCOC(=O)Oc1ccc(OC)cc1.C=CC(=O)OCCCCOC(=O)c1ccc(OC)cc1.C=CC(=O)OCCCCOc1ccc(OC)cc1.CC(=O)C1CCC(C(=O)Oc2ccc(OC(=O)C3CCC(C(C)=O)CC3)c3sc(-c4ccc(-c5cc(C)cc(C)c5)cc4)nc23)CC1
InChIInChI=1S/C39H41NO6S.C17H22O5.C16H28O4.C16H22O4.C15H18O6.C15H18O5.C14H18O4/c1-22-19-23(2)21-32(20-22)28-9-11-29(12-10-28)37-40-35-33(45-38(43)30-13-5-26(6-14-30)24(3)41)17-18-34(36(35)47-37)46-39(44)31-15-7-27(8-16-31)25(4)42;1-3-16(18)21-12-6-4-5-7-13-22-17(19)14-8-10-15(20-2)11-9-14;2*1-3-16(17)20-13-7-5-4-6-12-19-15-10-8-14(18-2)9-11-15;1-3-14(16)19-10-4-5-11-20-15(17)21-13-8-6-12(18-2)7-9-13;1-3-14(16)19-10-4-5-11-20-15(17)12-6-8-13(18-2)9-7-12;1-3-14(15)18-11-5-4-10-17-13-8-6-12(16-2)7-9-13/h9-12,17-21,26-27,30-31H,5-8,13-16H2,1-4H3;3,8-11H,1,4-7,12-13H2,2H3;3,14-15H,1,4-13H2,2H3;3,8-11H,1,4-7,12-13H2,2H3;3,6-9H,1,4-5,10-11H2,2H3;3,6-9H,1,4-5,10-11H2,2H3;3,6-9H,1,4-5,10-11H2,2H3
InChIKeyGCORGFANZVVMGE-UHFFFAOYSA-N
XLogP26.27
TPSA428.63 Ų
H-Bond Donors
H-Bond Acceptors36
Rotatable Bonds62
Heavy Atoms168
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002343.83
LogP ≤ 526.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1036

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Analyze [7-(4-acetylcyclohexanecarbonyl)oxy-2-[4-(3,5-dimethylphenyl)phenyl]-1,3-benzothiazol-4-yl] 4-acetylcyclohexane-1-carboxylate;6-(4-methoxycyclohexyl)oxyhexyl prop-2-enoate;4-(4-methoxyphenoxy)butyl prop-2-enoate;4-(4-methoxyphenoxy)carbonyloxybutyl prop-2-enoate;6-(4-methoxyphenoxy)hexyl prop-2-enoate;4-prop-2-enoyloxybutyl 4-methoxybenzoate;6-prop-2-enoyloxyhexyl 4-methoxybenzoate with MolForge

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Related Compounds

[7-(4-acetylcyclohexanecarbonyl)oxy-2-(4-phenylphenyl)-1,3-benzothiazol-4-yl] 4-acetylcyclohexane-1-carboxylate;6-(4-methoxycyclohexyl)hexyl prop-2-enoate;6-(4-methoxycyclohexyl)oxyhexyl prop-2-enoate;4-(4-methoxyphenoxy)carbonyloxybutyl prop-2-enoate;4-prop-2-enoyloxybutyl 4-methoxybenzoate;4-prop-2-enoyloxybutyl 4-methoxycyclohexane-1-carboxylate
CID 158206988
[7-(4-acetylcyclohexanecarbonyl)oxy-2-(5-propan-2-ylthieno[3,2-b]thiophen-2-yl)-1,3-benzothiazol-4-yl] 4-acetylcyclohexane-1-carboxylate;6-(4-methoxycyclohexyl)oxyhexyl prop-2-enoate;4-(4-methoxyphenoxy)butyl prop-2-enoate;4-(4-methoxyphenoxy)carbonyloxybutyl prop-2-enoate;6-(4-methoxyphenoxy)hexyl prop-2-enoate;6-prop-2-enoyloxyhexyl 4-methoxybenzoate;prop-2-enoyloxymethyl 4-methoxybenzoate
CID 158164291
[7-(4-acetylcyclohexanecarbonyl)oxy-2-[5-(5-octa-1,3,5,7-tetraynylthiophen-2-yl)thiophen-2-yl]-1,3-benzothiazol-4-yl] 4-acetylcyclohexane-1-carboxylate;4-(4-methoxyphenoxy)butyl prop-2-enoate;6-(4-methoxyphenoxy)hexyl prop-2-enoate;molecular hydrogen;4-prop-2-enoyloxybutyl 4-methoxybenzoate;6-prop-2-enoyloxyhexyl 4-methoxybenzoate
CID 159170006
[7-(4-acetylcyclohexanecarbonyl)oxy-2-(9H-fluoren-2-yl)-1,3-dioxoisoindol-4-yl] 4-acetylcyclohexane-1-carboxylate;6-(4-methoxycyclohexyl)oxyhexyl prop-2-enoate;4-(4-methoxyphenoxy)butyl prop-2-enoate;4-(4-methoxyphenoxy)carbonyloxybutyl prop-2-enoate;6-(4-methoxyphenoxy)hexyl prop-2-enoate;4-prop-2-enoyloxybutyl 4-methoxybenzoate;6-prop-2-enoyloxyhexyl 4-methoxybenzoate
CID 157407772
[4-[4-(6-prop-2-enoyloxyhexoxy)cyclohexanecarbonyl]oxyphenyl] 4-methoxybenzoate
CID 153066208
bis[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate;[3-methyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;[3-methyl-4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate;[3-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;[3-methyl-4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 158233395
4-O-[2-(4,6-dimethyl-1-benzofuran-2-yl)-7-[4-(4-hydroxyphenoxy)carbonylcyclohexanecarbonyl]oxy-1,3-benzothiazol-4-yl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate
CID 134463769
[4-(4-acetylcyclohexanecarbonyl)oxy-2,5-bis[(2,2-diphenylhydrazinyl)methyl]phenyl] 4-acetylcyclohexane-1-carboxylate;4-(4-methoxyphenoxy)butyl prop-2-enoate;6-(4-methoxyphenoxy)hexyl prop-2-enoate;4-prop-2-enoyloxybutyl 4-methoxybenzoate;6-prop-2-enoyloxyhexyl 4-methoxybenzoate
CID 161079882
4-O-[2-(4-nitrocyclohexa-1,3-dien-1-yl)-7-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxy-1,3-benzothiazol-4-yl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate
CID 144852099
[4-[4-[6-(3-prop-2-enoyloxypropanoyloxy)hexoxy]phenoxy]carbonylcyclohexyl] 2-(4,6-dimethyl-1-benzofuran-2-yl)-7-[4-[4-[6-(3-prop-2-enoyloxypropanoyloxy)hexoxy]benzoyl]oxycyclohexanecarbonyl]oxy-1,3-benzothiazole-4-carboxylate
CID 146227726
4-O-(4-formyloxy-2-thiophen-2-yl-1,3-benzothiazol-7-yl) 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate
CID 139481998
[7-(4-acetylcyclohexanecarbonyl)oxy-2-(6-nitro-1,3-benzothiazol-2-yl)-1,3-dioxoisoindol-4-yl] 4-acetylcyclohexane-1-carboxylate;4-(4-methoxyphenoxy)butyl prop-2-enoate;6-(4-methoxyphenoxy)hexyl prop-2-enoate;4-prop-2-enoyloxybutyl 4-methoxybenzoate;6-prop-2-enoyloxyhexyl 4-methoxybenzoate
CID 160961220

Frequently Asked Questions

What is the IUPAC name of [7-(4-acetylcyclohexanecarbonyl)oxy-2-[4-(3,5-dimethylphenyl)phenyl]-1,3-benzothiazol-4-yl] 4-acetylcyclohexane-1-carboxylate;6-(4-methoxycyclohexyl)oxyhexyl prop-2-enoate;4-(4-methoxyphenoxy)butyl prop-2-enoate;4-(4-methoxyphenoxy)carbonyloxybutyl prop-2-enoate;6-(4-methoxyphenoxy)hexyl prop-2-enoate;4-prop-2-enoyloxybutyl 4-methoxybenzoate;6-prop-2-enoyloxyhexyl 4-methoxybenzoate?
The IUPAC name of [7-(4-acetylcyclohexanecarbonyl)oxy-2-[4-(3,5-dimethylphenyl)phenyl]-1,3-benzothiazol-4-yl] 4-acetylcyclohexane-1-carboxylate;6-(4-methoxycyclohexyl)oxyhexyl prop-2-enoate;4-(4-methoxyphenoxy)butyl prop-2-enoate;4-(4-methoxyphenoxy)carbonyloxybutyl prop-2-enoate;6-(4-methoxyphenoxy)hexyl prop-2-enoate;4-prop-2-enoyloxybutyl 4-methoxybenzoate;6-prop-2-enoyloxyhexyl 4-methoxybenzoate (CID 158215339) is [7-(4-acetylcyclohexanecarbonyl)oxy-2-[4-(3,5-dimethylphenyl)phenyl]-1,3-benzothiazol-4-yl] 4-acetylcyclohexane-1-carboxylate;6-(4-methoxycyclohexyl)oxyhexyl prop-2-enoate;4-(4-methoxyphenoxy)butyl prop-2-enoate;4-(4-methoxyphenoxy)carbonyloxybutyl prop-2-enoate;6-(4-methoxyphenoxy)hexyl prop-2-enoate;4-prop-2-enoyloxybutyl 4-methoxybenzoate;6-prop-2-enoyloxyhexyl 4-methoxybenzoate.
What is the SMILES notation for [7-(4-acetylcyclohexanecarbonyl)oxy-2-[4-(3,5-dimethylphenyl)phenyl]-1,3-benzothiazol-4-yl] 4-acetylcyclohexane-1-carboxylate;6-(4-methoxycyclohexyl)oxyhexyl prop-2-enoate;4-(4-methoxyphenoxy)butyl prop-2-enoate;4-(4-methoxyphenoxy)carbonyloxybutyl prop-2-enoate;6-(4-methoxyphenoxy)hexyl prop-2-enoate;4-prop-2-enoyloxybutyl 4-methoxybenzoate;6-prop-2-enoyloxyhexyl 4-methoxybenzoate?
The canonical SMILES for [7-(4-acetylcyclohexanecarbonyl)oxy-2-[4-(3,5-dimethylphenyl)phenyl]-1,3-benzothiazol-4-yl] 4-acetylcyclohexane-1-carboxylate;6-(4-methoxycyclohexyl)oxyhexyl prop-2-enoate;4-(4-methoxyphenoxy)butyl prop-2-enoate;4-(4-methoxyphenoxy)carbonyloxybutyl prop-2-enoate;6-(4-methoxyphenoxy)hexyl prop-2-enoate;4-prop-2-enoyloxybutyl 4-methoxybenzoate;6-prop-2-enoyloxyhexyl 4-methoxybenzoate is C=CC(=O)OCCCCCCOC(=O)c1ccc(OC)cc1.C=CC(=O)OCCCCCCOC1CCC(OC)CC1.C=CC(=O)OCCCCCCOc1ccc(OC)cc1.C=CC(=O)OCCCCOC(=O)Oc1ccc(OC)cc1.C=CC(=O)OCCCCOC(=O)c1ccc(OC)cc1.C=CC(=O)OCCCCOc1ccc(OC)cc1.CC(=O)C1CCC(C(=O)Oc2ccc(OC(=O)C3CCC(C(C)=O)CC3)c3sc(-c4ccc(-c5cc(C)cc(C)c5)cc4)nc23)CC1.
What is the InChIKey of [7-(4-acetylcyclohexanecarbonyl)oxy-2-[4-(3,5-dimethylphenyl)phenyl]-1,3-benzothiazol-4-yl] 4-acetylcyclohexane-1-carboxylate;6-(4-methoxycyclohexyl)oxyhexyl prop-2-enoate;4-(4-methoxyphenoxy)butyl prop-2-enoate;4-(4-methoxyphenoxy)carbonyloxybutyl prop-2-enoate;6-(4-methoxyphenoxy)hexyl prop-2-enoate;4-prop-2-enoyloxybutyl 4-methoxybenzoate;6-prop-2-enoyloxyhexyl 4-methoxybenzoate?
The InChIKey is GCORGFANZVVMGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H41NO6S.C17H22O5.C16H28O4.C16H22O4.C15H18O6.C15H18O5.C14H18O4/c1-22-19-23(2)21-32(20-22)28-9-11-29(12-10-28)37-40-35-33(45-38(43)30-13-5-26(6-14-30)24(3)41)17-18-34(36(35)47-37)46-39(44)31-15-7-27(8-16-31)25(4)42;1-3-16(18)21-12-6-4-5-7-13-22-17(19)14-8-10-15(20-2)11-9-14;2*1-3-16(17)20-13-7-5-4-6-12-19-15-10-8-14(18-2)9-11-15;1-3-14(16)19-10-4-5-11-20-15(17)21-13-8-6-12(18-2)7-9-13;1-3-14(16)19-10-4-5-11-20-15(17)12-6-8-13(18-2)9-7-12;1-3-14(15)18-11-5-4-10-17-13-8-6-12(16-2)7-9-13/h9-12,17-21,26-27,30-31H,5-8,13-16H2,1-4H3;3,8-11H,1,4-7,12-13H2,2H3;3,14-15H,1,4-13H2,2H3;3,8-11H,1,4-7,12-13H2,2H3;3,6-9H,1,4-5,10-11H2,2H3;3,6-9H,1,4-5,10-11H2,2H3;3,6-9H,1,4-5,10-11H2,2H3.
What are the key properties of [7-(4-acetylcyclohexanecarbonyl)oxy-2-[4-(3,5-dimethylphenyl)phenyl]-1,3-benzothiazol-4-yl] 4-acetylcyclohexane-1-carboxylate;6-(4-methoxycyclohexyl)oxyhexyl prop-2-enoate;4-(4-methoxyphenoxy)butyl prop-2-enoate;4-(4-methoxyphenoxy)carbonyloxybutyl prop-2-enoate;6-(4-methoxyphenoxy)hexyl prop-2-enoate;4-prop-2-enoyloxybutyl 4-methoxybenzoate;6-prop-2-enoyloxyhexyl 4-methoxybenzoate?
[7-(4-acetylcyclohexanecarbonyl)oxy-2-[4-(3,5-dimethylphenyl)phenyl]-1,3-benzothiazol-4-yl] 4-acetylcyclohexane-1-carboxylate;6-(4-methoxycyclohexyl)oxyhexyl prop-2-enoate;4-(4-methoxyphenoxy)butyl prop-2-enoate;4-(4-methoxyphenoxy)carbonyloxybutyl prop-2-enoate;6-(4-methoxyphenoxy)hexyl prop-2-enoate;4-prop-2-enoyloxybutyl 4-methoxybenzoate;6-prop-2-enoyloxyhexyl 4-methoxybenzoate has a molecular weight of 2343.83 g/mol, XLogP of 26.27, 62 rotatable bonds, 0 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(4-acetylcyclohexanecarbonyl)oxy-2-[4-(3,5-dimethylphenyl)phenyl]-1,3-benzothiazol-4-yl] 4-acetylcyclohexane-1-carboxylate;6-(4-methoxycyclohexyl)oxyhexyl prop-2-enoate;4-(4-methoxyphenoxy)butyl prop-2-enoate;4-(4-methoxyphenoxy)carbonyloxybutyl prop-2-enoate;6-(4-methoxyphenoxy)hexyl prop-2-enoate;4-prop-2-enoyloxybutyl 4-methoxybenzoate;6-prop-2-enoyloxyhexyl 4-methoxybenzoate is sourced from PubChem (CID 158215339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).