4-tert-butyl-1-[[4-(3-ethylphenyl)phenyl]methyl]-4-(isocyanomethyl)piperidine;4-tert-butyl-1-[[4-(4-ethylphenyl)phenyl]methyl]-4-(isocyanomethyl)piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[[4-[3-(methoxymethyl)phenyl]phenyl]methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[[4-(4-methoxyphenyl)phenyl]methyl]piperidine;[3-[4-[[4-tert-butyl-4-(isocyanomethyl)piperidin-1-yl]methyl]phenyl]phenyl]methanol;3-[4-[[4-tert-butyl-4-(isocyanomethyl)piperidin-1-yl]methyl]phenyl]pyridine;4-[4-[[4-tert-butyl-4-(isocyanomethyl)piperidin-1-yl]methyl]phenyl]pyridine

C174H224N16O3 — CID 159340246

IUPAC4-tert-butyl-1-[[4-(3-ethylphenyl)phenyl]methyl]-4-(isocyanomethyl)piperidine;4-tert-butyl-1-[[4-(4-ethylphenyl)phenyl]methyl]-4-(isocyanomethyl)piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[[4-[3-(methoxymethyl)phenyl]phenyl]methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[[4-(4-methoxyphenyl)phenyl]methyl]piperidine;[3-[4-[[4-tert-butyl-4-(isocyanomethyl)piperidin-1-yl]methyl]phenyl]phenyl]methanol;3-[4-[[4-tert-butyl-4-(isocyanomethyl)piperidin-1-yl]methyl]phenyl]pyridine;4-[4-[[4-tert-butyl-4-(isocyanomethyl)piperidin-1-yl]methyl]phenyl]pyridine
SMILES[C-]#[N+]CC1(C(C)(C)C)CCN(Cc2ccc(-c3ccc(CC)cc3)cc2)CC1.[C-]#[N+]CC1(C(C)(C)C)CCN(Cc2ccc(-c3ccc(OC)cc3)cc2)CC1.[C-]#[N+]CC1(C(C)(C)C)CCN(Cc2ccc(-c3cccc(CC)c3)cc2)CC1.[C-]#[N+]CC1(C(C)(C)C)CCN(Cc2ccc(-c3cccc(CO)c3)cc2)CC1.[C-]#[N+]CC1(C(C)(C)C)CCN(Cc2ccc(-c3cccc(COC)c3)cc2)CC1.[C-]#[N+]CC1(C(C)(C)C)CCN(Cc2ccc(-c3cccnc3)cc2)CC1.[C-]#[N+]CC1(C(C)(C)C)CCN(Cc2ccc(-c3ccncc3)cc2)CC1
InChIInChI=1S/C26H34N2O.2C26H34N2.2C25H32N2O.2C23H29N3/c1-25(2,3)26(20-27-4)13-15-28(16-14-26)18-21-9-11-23(12-10-21)24-8-6-7-22(17-24)19-29-5;1-6-21-7-11-23(12-8-21)24-13-9-22(10-14-24)19-28-17-15-26(16-18-28,20-27-5)25(2,3)4;1-6-21-8-7-9-24(18-21)23-12-10-22(11-13-23)19-28-16-14-26(15-17-28,20-27-5)25(2,3)4;1-24(2,3)25(19-26-4)14-16-27(17-15-25)18-20-6-8-21(9-7-20)22-10-12-23(28-5)13-11-22;1-24(2,3)25(19-26-4)12-14-27(15-13-25)17-20-8-10-22(11-9-20)23-7-5-6-21(16-23)18-28;1-22(2,3)23(18-24-4)11-15-26(16-12-23)17-19-5-7-20(8-6-19)21-9-13-25-14-10-21;1-22(2,3)23(18-24-4)11-14-26(15-12-23)17-19-7-9-20(10-8-19)21-6-5-13-25-16-21/h6-12,17H,13-16,18-20H2,1-3,5H3;7-14H,6,15-20H2,1-4H3;7-13,18H,6,14-17,19-20H2,1-4H3;6-13H,14-19H2,1-3,5H3;5-11,16,28H,12-15,17-19H2,1-3H3;5-10,13-14H,11-12,15-18H2,1-3H3;5-10,13,16H,11-12,14-15,17-18H2,1-3H3
InChIKeyLGAXLNAJFILEBP-UHFFFAOYSA-N
MW2587.81 g/mol
LogP40.87
Rot. Bonds34

About 4-tert-butyl-1-[[4-(3-ethylphenyl)phenyl]methyl]-4-(isocyanomethyl)piperidine;4-tert-butyl-1-[[4-(4-ethylphenyl)phenyl]methyl]-4-(isocyanomethyl)piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[[4-[3-(methoxymethyl)phenyl]phenyl]methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[[4-(4-methoxyphenyl)phenyl]methyl]piperidine;[3-[4-[[4-tert-butyl-4-(isocyanomethyl)piperidin-1-yl]methyl]phenyl]phenyl]methanol;3-[4-[[4-tert-butyl-4-(isocyanomethyl)piperidin-1-yl]methyl]phenyl]pyridine;4-[4-[[4-tert-butyl-4-(isocyanomethyl)piperidin-1-yl]methyl]phenyl]pyridine

4-tert-butyl-1-[[4-(3-ethylphenyl)phenyl]methyl]-4-(isocyanomethyl)piperidine;4-tert-butyl-1-[[4-(4-ethylphenyl)phenyl]methyl]-4-(isocyanomethyl)piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[[4-[3-(methoxymethyl)phenyl]phenyl]methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[[4-(4-methoxyphenyl)phenyl]methyl]piperidine;[3-[4-[[4-tert-butyl-4-(isocyanomethyl)piperidin-1-yl]methyl]phenyl]phenyl]methanol;3-[4-[[4-tert-butyl-4-(isocyanomethyl)piperidin-1-yl]methyl]phenyl]pyridine;4-[4-[[4-tert-butyl-4-(isocyanomethyl)piperidin-1-yl]methyl]phenyl]pyridine (PubChem CID 159340246) has the molecular formula C174H224N16O3 and a molecular weight of 2587.81 g/mol. Its IUPAC name is 4-tert-butyl-1-[[4-(3-ethylphenyl)phenyl]methyl]-4-(isocyanomethyl)piperidine;4-tert-butyl-1-[[4-(4-ethylphenyl)phenyl]methyl]-4-(isocyanomethyl)piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[[4-[3-(methoxymethyl)phenyl]phenyl]methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[[4-(4-methoxyphenyl)phenyl]methyl]piperidine;[3-[4-[[4-tert-butyl-4-(isocyanomethyl)piperidin-1-yl]methyl]phenyl]phenyl]methanol;3-[4-[[4-tert-butyl-4-(isocyanomethyl)piperidin-1-yl]methyl]phenyl]pyridine;4-[4-[[4-tert-butyl-4-(isocyanomethyl)piperidin-1-yl]methyl]phenyl]pyridine.

Molecular Properties

Compound Name4-tert-butyl-1-[[4-(3-ethylphenyl)phenyl]methyl]-4-(isocyanomethyl)piperidine;4-tert-butyl-1-[[4-(4-ethylphenyl)phenyl]methyl]-4-(isocyanomethyl)piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[[4-[3-(methoxymethyl)phenyl]phenyl]methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[[4-(4-methoxyphenyl)phenyl]methyl]piperidine;[3-[4-[[4-tert-butyl-4-(isocyanomethyl)piperidin-1-yl]methyl]phenyl]phenyl]methanol;3-[4-[[4-tert-butyl-4-(isocyanomethyl)piperidin-1-yl]methyl]phenyl]pyridine;4-[4-[[4-tert-butyl-4-(isocyanomethyl)piperidin-1-yl]methyl]phenyl]pyridine
PubChem CID159340246
Molecular FormulaC174H224N16O3
Molecular Weight2587.81 g/mol
Exact Mass2585.79
IUPAC Name4-tert-butyl-1-[[4-(3-ethylphenyl)phenyl]methyl]-4-(isocyanomethyl)piperidine;4-tert-butyl-1-[[4-(4-ethylphenyl)phenyl]methyl]-4-(isocyanomethyl)piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[[4-[3-(methoxymethyl)phenyl]phenyl]methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[[4-(4-methoxyphenyl)phenyl]methyl]piperidine;[3-[4-[[4-tert-butyl-4-(isocyanomethyl)piperidin-1-yl]methyl]phenyl]phenyl]methanol;3-[4-[[4-tert-butyl-4-(isocyanomethyl)piperidin-1-yl]methyl]phenyl]pyridine;4-[4-[[4-tert-butyl-4-(isocyanomethyl)piperidin-1-yl]methyl]phenyl]pyridine
SMILES[C-]#[N+]CC1(C(C)(C)C)CCN(Cc2ccc(-c3ccc(CC)cc3)cc2)CC1.[C-]#[N+]CC1(C(C)(C)C)CCN(Cc2ccc(-c3ccc(OC)cc3)cc2)CC1.[C-]#[N+]CC1(C(C)(C)C)CCN(Cc2ccc(-c3cccc(CC)c3)cc2)CC1.[C-]#[N+]CC1(C(C)(C)C)CCN(Cc2ccc(-c3cccc(CO)c3)cc2)CC1.[C-]#[N+]CC1(C(C)(C)C)CCN(Cc2ccc(-c3cccc(COC)c3)cc2)CC1.[C-]#[N+]CC1(C(C)(C)C)CCN(Cc2ccc(-c3cccnc3)cc2)CC1.[C-]#[N+]CC1(C(C)(C)C)CCN(Cc2ccc(-c3ccncc3)cc2)CC1
InChIInChI=1S/C26H34N2O.2C26H34N2.2C25H32N2O.2C23H29N3/c1-25(2,3)26(20-27-4)13-15-28(16-14-26)18-21-9-11-23(12-10-21)24-8-6-7-22(17-24)19-29-5;1-6-21-7-11-23(12-8-21)24-13-9-22(10-14-24)19-28-17-15-26(16-18-28,20-27-5)25(2,3)4;1-6-21-8-7-9-24(18-21)23-12-10-22(11-13-23)19-28-16-14-26(15-17-28,20-27-5)25(2,3)4;1-24(2,3)25(19-26-4)14-16-27(17-15-25)18-20-6-8-21(9-7-20)22-10-12-23(28-5)13-11-22;1-24(2,3)25(19-26-4)12-14-27(15-13-25)17-20-8-10-22(11-9-20)23-7-5-6-21(16-23)18-28;1-22(2,3)23(18-24-4)11-15-26(16-12-23)17-19-5-7-20(8-6-19)21-9-13-25-14-10-21;1-22(2,3)23(18-24-4)11-14-26(15-12-23)17-19-7-9-20(10-8-19)21-6-5-13-25-16-21/h6-12,17H,13-16,18-20H2,1-3,5H3;7-14H,6,15-20H2,1-4H3;7-13,18H,6,14-17,19-20H2,1-4H3;6-13H,14-19H2,1-3,5H3;5-11,16,28H,12-15,17-19H2,1-3H3;5-10,13-14H,11-12,15-18H2,1-3H3;5-10,13,16H,11-12,14-15,17-18H2,1-3H3
InChIKeyLGAXLNAJFILEBP-UHFFFAOYSA-N
XLogP40.87
TPSA117.67 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds34
Heavy Atoms193
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002587.81
LogP ≤ 540.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 4-tert-butyl-1-[[4-(3-ethylphenyl)phenyl]methyl]-4-(isocyanomethyl)piperidine;4-tert-butyl-1-[[4-(4-ethylphenyl)phenyl]methyl]-4-(isocyanomethyl)piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[[4-[3-(methoxymethyl)phenyl]phenyl]methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[[4-(4-methoxyphenyl)phenyl]methyl]piperidine;[3-[4-[[4-tert-butyl-4-(isocyanomethyl)piperidin-1-yl]methyl]phenyl]phenyl]methanol;3-[4-[[4-tert-butyl-4-(isocyanomethyl)piperidin-1-yl]methyl]phenyl]pyridine;4-[4-[[4-tert-butyl-4-(isocyanomethyl)piperidin-1-yl]methyl]phenyl]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-1-[[4-(3-ethylphenyl)phenyl]methyl]-4-(isocyanomethyl)piperidine;4-tert-butyl-1-[[4-(4-ethylphenyl)phenyl]methyl]-4-(isocyanomethyl)piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[[4-[3-(methoxymethyl)phenyl]phenyl]methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[[4-(4-methoxyphenyl)phenyl]methyl]piperidine;[3-[4-[[4-tert-butyl-4-(isocyanomethyl)piperidin-1-yl]methyl]phenyl]phenyl]methanol;3-[4-[[4-tert-butyl-4-(isocyanomethyl)piperidin-1-yl]methyl]phenyl]pyridine;4-[4-[[4-tert-butyl-4-(isocyanomethyl)piperidin-1-yl]methyl]phenyl]pyridine?
The IUPAC name of 4-tert-butyl-1-[[4-(3-ethylphenyl)phenyl]methyl]-4-(isocyanomethyl)piperidine;4-tert-butyl-1-[[4-(4-ethylphenyl)phenyl]methyl]-4-(isocyanomethyl)piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[[4-[3-(methoxymethyl)phenyl]phenyl]methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[[4-(4-methoxyphenyl)phenyl]methyl]piperidine;[3-[4-[[4-tert-butyl-4-(isocyanomethyl)piperidin-1-yl]methyl]phenyl]phenyl]methanol;3-[4-[[4-tert-butyl-4-(isocyanomethyl)piperidin-1-yl]methyl]phenyl]pyridine;4-[4-[[4-tert-butyl-4-(isocyanomethyl)piperidin-1-yl]methyl]phenyl]pyridine (CID 159340246) is 4-tert-butyl-1-[[4-(3-ethylphenyl)phenyl]methyl]-4-(isocyanomethyl)piperidine;4-tert-butyl-1-[[4-(4-ethylphenyl)phenyl]methyl]-4-(isocyanomethyl)piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[[4-[3-(methoxymethyl)phenyl]phenyl]methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[[4-(4-methoxyphenyl)phenyl]methyl]piperidine;[3-[4-[[4-tert-butyl-4-(isocyanomethyl)piperidin-1-yl]methyl]phenyl]phenyl]methanol;3-[4-[[4-tert-butyl-4-(isocyanomethyl)piperidin-1-yl]methyl]phenyl]pyridine;4-[4-[[4-tert-butyl-4-(isocyanomethyl)piperidin-1-yl]methyl]phenyl]pyridine.
What is the SMILES notation for 4-tert-butyl-1-[[4-(3-ethylphenyl)phenyl]methyl]-4-(isocyanomethyl)piperidine;4-tert-butyl-1-[[4-(4-ethylphenyl)phenyl]methyl]-4-(isocyanomethyl)piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[[4-[3-(methoxymethyl)phenyl]phenyl]methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[[4-(4-methoxyphenyl)phenyl]methyl]piperidine;[3-[4-[[4-tert-butyl-4-(isocyanomethyl)piperidin-1-yl]methyl]phenyl]phenyl]methanol;3-[4-[[4-tert-butyl-4-(isocyanomethyl)piperidin-1-yl]methyl]phenyl]pyridine;4-[4-[[4-tert-butyl-4-(isocyanomethyl)piperidin-1-yl]methyl]phenyl]pyridine?
The canonical SMILES for 4-tert-butyl-1-[[4-(3-ethylphenyl)phenyl]methyl]-4-(isocyanomethyl)piperidine;4-tert-butyl-1-[[4-(4-ethylphenyl)phenyl]methyl]-4-(isocyanomethyl)piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[[4-[3-(methoxymethyl)phenyl]phenyl]methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[[4-(4-methoxyphenyl)phenyl]methyl]piperidine;[3-[4-[[4-tert-butyl-4-(isocyanomethyl)piperidin-1-yl]methyl]phenyl]phenyl]methanol;3-[4-[[4-tert-butyl-4-(isocyanomethyl)piperidin-1-yl]methyl]phenyl]pyridine;4-[4-[[4-tert-butyl-4-(isocyanomethyl)piperidin-1-yl]methyl]phenyl]pyridine is [C-]#[N+]CC1(C(C)(C)C)CCN(Cc2ccc(-c3ccc(CC)cc3)cc2)CC1.[C-]#[N+]CC1(C(C)(C)C)CCN(Cc2ccc(-c3ccc(OC)cc3)cc2)CC1.[C-]#[N+]CC1(C(C)(C)C)CCN(Cc2ccc(-c3cccc(CC)c3)cc2)CC1.[C-]#[N+]CC1(C(C)(C)C)CCN(Cc2ccc(-c3cccc(CO)c3)cc2)CC1.[C-]#[N+]CC1(C(C)(C)C)CCN(Cc2ccc(-c3cccc(COC)c3)cc2)CC1.[C-]#[N+]CC1(C(C)(C)C)CCN(Cc2ccc(-c3cccnc3)cc2)CC1.[C-]#[N+]CC1(C(C)(C)C)CCN(Cc2ccc(-c3ccncc3)cc2)CC1.
What is the InChIKey of 4-tert-butyl-1-[[4-(3-ethylphenyl)phenyl]methyl]-4-(isocyanomethyl)piperidine;4-tert-butyl-1-[[4-(4-ethylphenyl)phenyl]methyl]-4-(isocyanomethyl)piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[[4-[3-(methoxymethyl)phenyl]phenyl]methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[[4-(4-methoxyphenyl)phenyl]methyl]piperidine;[3-[4-[[4-tert-butyl-4-(isocyanomethyl)piperidin-1-yl]methyl]phenyl]phenyl]methanol;3-[4-[[4-tert-butyl-4-(isocyanomethyl)piperidin-1-yl]methyl]phenyl]pyridine;4-[4-[[4-tert-butyl-4-(isocyanomethyl)piperidin-1-yl]methyl]phenyl]pyridine?
The InChIKey is LGAXLNAJFILEBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2O.2C26H34N2.2C25H32N2O.2C23H29N3/c1-25(2,3)26(20-27-4)13-15-28(16-14-26)18-21-9-11-23(12-10-21)24-8-6-7-22(17-24)19-29-5;1-6-21-7-11-23(12-8-21)24-13-9-22(10-14-24)19-28-17-15-26(16-18-28,20-27-5)25(2,3)4;1-6-21-8-7-9-24(18-21)23-12-10-22(11-13-23)19-28-16-14-26(15-17-28,20-27-5)25(2,3)4;1-24(2,3)25(19-26-4)14-16-27(17-15-25)18-20-6-8-21(9-7-20)22-10-12-23(28-5)13-11-22;1-24(2,3)25(19-26-4)12-14-27(15-13-25)17-20-8-10-22(11-9-20)23-7-5-6-21(16-23)18-28;1-22(2,3)23(18-24-4)11-15-26(16-12-23)17-19-5-7-20(8-6-19)21-9-13-25-14-10-21;1-22(2,3)23(18-24-4)11-14-26(15-12-23)17-19-7-9-20(10-8-19)21-6-5-13-25-16-21/h6-12,17H,13-16,18-20H2,1-3,5H3;7-14H,6,15-20H2,1-4H3;7-13,18H,6,14-17,19-20H2,1-4H3;6-13H,14-19H2,1-3,5H3;5-11,16,28H,12-15,17-19H2,1-3H3;5-10,13-14H,11-12,15-18H2,1-3H3;5-10,13,16H,11-12,14-15,17-18H2,1-3H3.
What are the key properties of 4-tert-butyl-1-[[4-(3-ethylphenyl)phenyl]methyl]-4-(isocyanomethyl)piperidine;4-tert-butyl-1-[[4-(4-ethylphenyl)phenyl]methyl]-4-(isocyanomethyl)piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[[4-[3-(methoxymethyl)phenyl]phenyl]methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[[4-(4-methoxyphenyl)phenyl]methyl]piperidine;[3-[4-[[4-tert-butyl-4-(isocyanomethyl)piperidin-1-yl]methyl]phenyl]phenyl]methanol;3-[4-[[4-tert-butyl-4-(isocyanomethyl)piperidin-1-yl]methyl]phenyl]pyridine;4-[4-[[4-tert-butyl-4-(isocyanomethyl)piperidin-1-yl]methyl]phenyl]pyridine?
4-tert-butyl-1-[[4-(3-ethylphenyl)phenyl]methyl]-4-(isocyanomethyl)piperidine;4-tert-butyl-1-[[4-(4-ethylphenyl)phenyl]methyl]-4-(isocyanomethyl)piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[[4-[3-(methoxymethyl)phenyl]phenyl]methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[[4-(4-methoxyphenyl)phenyl]methyl]piperidine;[3-[4-[[4-tert-butyl-4-(isocyanomethyl)piperidin-1-yl]methyl]phenyl]phenyl]methanol;3-[4-[[4-tert-butyl-4-(isocyanomethyl)piperidin-1-yl]methyl]phenyl]pyridine;4-[4-[[4-tert-butyl-4-(isocyanomethyl)piperidin-1-yl]methyl]phenyl]pyridine has a molecular weight of 2587.81 g/mol, XLogP of 40.87, 34 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1-[[4-(3-ethylphenyl)phenyl]methyl]-4-(isocyanomethyl)piperidine;4-tert-butyl-1-[[4-(4-ethylphenyl)phenyl]methyl]-4-(isocyanomethyl)piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[[4-[3-(methoxymethyl)phenyl]phenyl]methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[[4-(4-methoxyphenyl)phenyl]methyl]piperidine;[3-[4-[[4-tert-butyl-4-(isocyanomethyl)piperidin-1-yl]methyl]phenyl]phenyl]methanol;3-[4-[[4-tert-butyl-4-(isocyanomethyl)piperidin-1-yl]methyl]phenyl]pyridine;4-[4-[[4-tert-butyl-4-(isocyanomethyl)piperidin-1-yl]methyl]phenyl]pyridine is sourced from PubChem (CID 159340246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).