N-benzyl-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;2-[5-(cyclopentylamino)-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-3-yl]ethanol;N-(2,3-dihydro-1-benzofuran-7-ylmethyl)-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;2-[10,12-dimethyl-5-(thiolan-3-ylamino)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-3-yl]ethanol;2-[5-(furan-2-ylmethylamino)-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-3-yl]ethanol;N-(furan-2-ylmethyl)-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine

C104H114N24O6S7 — CID 161079129

About N-benzyl-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;2-[5-(cyclopentylamino)-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-3-yl]ethanol;N-(2,3-dihydro-1-benzofuran-7-ylmethyl)-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;2-[10,12-dimethyl-5-(thiolan-3-ylamino)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-3-yl]ethanol;2-[5-(furan-2-ylmethylamino)-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-3-yl]ethanol;N-(furan-2-ylmethyl)-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine

N-benzyl-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;2-[5-(cyclopentylamino)-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-3-yl]ethanol;N-(2,3-dihydro-1-benzofuran-7-ylmethyl)-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;2-[10,12-dimethyl-5-(thiolan-3-ylamino)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-3-yl]ethanol;2-[5-(furan-2-ylmethylamino)-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-3-yl]ethanol;N-(furan-2-ylmethyl)-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine (PubChem CID 161079129) has the molecular formula C104H114N24O6S7 and a molecular weight of 2020.69 g/mol. Its IUPAC name is N-benzyl-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;2-[5-(cyclopentylamino)-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-3-yl]ethanol;N-(2,3-dihydro-1-benzofuran-7-ylmethyl)-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;2-[10,12-dimethyl-5-(thiolan-3-ylamino)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-3-yl]ethanol;2-[5-(furan-2-ylmethylamino)-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-3-yl]ethanol;N-(furan-2-ylmethyl)-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine.

Molecular Properties

• Compound Name: N-benzyl-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;2-[5-(cyclopentylamino)-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-3-yl]ethanol;N-(2,3-dihydro-1-benzofuran-7-ylmethyl)-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;2-[10,12-dimethyl-5-(thiolan-3-ylamino)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-3-yl]ethanol;2-[5-(furan-2-ylmethylamino)-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-3-yl]ethanol;N-(furan-2-ylmethyl)-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine
• PubChem CID: 161079129
• Molecular Formula: C104H114N24O6S7
• Molecular Weight: 2020.69 g/mol
• Exact Mass: 2018.74
• IUPAC Name: N-benzyl-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;2-[5-(cyclopentylamino)-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-3-yl]ethanol;N-(2,3-dihydro-1-benzofuran-7-ylmethyl)-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;2-[10,12-dimethyl-5-(thiolan-3-ylamino)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-3-yl]ethanol;2-[5-(furan-2-ylmethylamino)-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-3-yl]ethanol;N-(furan-2-ylmethyl)-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine
• SMILES: Cc1cc(C)c2c(n1)sc1c(NC3CCCC3)nn(CCO)c12.Cc1cc(C)c2c(n1)sc1c(NC3CCSC3)nn(CCO)c12.Cc1cc(C)c2c(n1)sc1c(NCc3cccc4c3OCC4)nn(C)c12.Cc1cc(C)c2c(n1)sc1c(NCc3ccccc3)nn(C)c12.Cc1cc(C)c2c(n1)sc1c(NCc3ccco3)nn(C)c12.Cc1cc(C)c2c(n1)sc1c(NCc3ccco3)nn(CCO)c12
• InChI: InChI=1S/C20H20N4OS.C18H18N4S.C17H18N4O2S.C17H22N4OS.C16H20N4OS2.C16H16N4OS/c1-11-9-12(2)22-20-15(11)16-18(26-20)19(23-24(16)3)21-10-14-6-4-5-13-7-8-25-17(13)14;1-11-9-12(2)20-18-14(11)15-16(23-18)17(21-22(15)3)19-10-13-7-5-4-6-8-13;1-10-8-11(2)19-17-13(10)14-15(24-17)16(20-21(14)5-6-22)18-9-12-4-3-7-23-12;1-10-9-11(2)18-17-13(10)14-15(23-17)16(20-21(14)7-8-22)19-12-5-3-4-6-12;1-9-7-10(2)17-16-12(9)13-14(23-16)15(19-20(13)4-5-21)18-11-3-6-22-8-11;1-9-7-10(2)18-16-12(9)13-14(22-16)15(19-20(13)3)17-8-11-5-4-6-21-11/h4-6,9H,7-8,10H2,1-3H3,(H,21,23);4-9H,10H2,1-3H3,(H,19,21);3-4,7-8,22H,5-6,9H2,1-2H3,(H,18,20);9,12,22H,3-8H2,1-2H3,(H,19,20);7,11,21H,3-6,8H2,1-2H3,(H,18,19);4-7H,8H2,1-3H3,(H,17,19)
• InChIKey: UFRGGAMEOJTBSY-UHFFFAOYSA-N
• XLogP: 23.01
• TPSA: 352.64 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 37
• Rotatable Bonds: 22
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2020.69
LogP ≤ 5	23.01
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	37

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;2-[5-(cyclopentylamino)-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-3-yl]ethanol;N-(2,3-dihydro-1-benzofuran-7-ylmethyl)-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;2-[10,12-dimethyl-5-(thiolan-3-ylamino)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-3-yl]ethanol;2-[5-(furan-2-ylmethylamino)-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-3-yl]ethanol;N-(furan-2-ylmethyl)-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine?

The IUPAC name of N-benzyl-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;2-[5-(cyclopentylamino)-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-3-yl]ethanol;N-(2,3-dihydro-1-benzofuran-7-ylmethyl)-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;2-[10,12-dimethyl-5-(thiolan-3-ylamino)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-3-yl]ethanol;2-[5-(furan-2-ylmethylamino)-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-3-yl]ethanol;N-(furan-2-ylmethyl)-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine (CID 161079129) is N-benzyl-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;2-[5-(cyclopentylamino)-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-3-yl]ethanol;N-(2,3-dihydro-1-benzofuran-7-ylmethyl)-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;2-[10,12-dimethyl-5-(thiolan-3-ylamino)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-3-yl]ethanol;2-[5-(furan-2-ylmethylamino)-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-3-yl]ethanol;N-(furan-2-ylmethyl)-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine.

What is the SMILES notation for N-benzyl-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;2-[5-(cyclopentylamino)-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-3-yl]ethanol;N-(2,3-dihydro-1-benzofuran-7-ylmethyl)-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;2-[10,12-dimethyl-5-(thiolan-3-ylamino)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-3-yl]ethanol;2-[5-(furan-2-ylmethylamino)-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-3-yl]ethanol;N-(furan-2-ylmethyl)-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine?

The canonical SMILES for N-benzyl-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;2-[5-(cyclopentylamino)-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-3-yl]ethanol;N-(2,3-dihydro-1-benzofuran-7-ylmethyl)-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;2-[10,12-dimethyl-5-(thiolan-3-ylamino)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-3-yl]ethanol;2-[5-(furan-2-ylmethylamino)-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-3-yl]ethanol;N-(furan-2-ylmethyl)-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine is Cc1cc(C)c2c(n1)sc1c(NC3CCCC3)nn(CCO)c12.Cc1cc(C)c2c(n1)sc1c(NC3CCSC3)nn(CCO)c12.Cc1cc(C)c2c(n1)sc1c(NCc3cccc4c3OCC4)nn(C)c12.Cc1cc(C)c2c(n1)sc1c(NCc3ccccc3)nn(C)c12.Cc1cc(C)c2c(n1)sc1c(NCc3ccco3)nn(C)c12.Cc1cc(C)c2c(n1)sc1c(NCc3ccco3)nn(CCO)c12.

What is the InChIKey of N-benzyl-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;2-[5-(cyclopentylamino)-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-3-yl]ethanol;N-(2,3-dihydro-1-benzofuran-7-ylmethyl)-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;2-[10,12-dimethyl-5-(thiolan-3-ylamino)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-3-yl]ethanol;2-[5-(furan-2-ylmethylamino)-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-3-yl]ethanol;N-(furan-2-ylmethyl)-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine?

The InChIKey is UFRGGAMEOJTBSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4OS.C18H18N4S.C17H18N4O2S.C17H22N4OS.C16H20N4OS2.C16H16N4OS/c1-11-9-12(2)22-20-15(11)16-18(26-20)19(23-24(16)3)21-10-14-6-4-5-13-7-8-25-17(13)14;1-11-9-12(2)20-18-14(11)15-16(23-18)17(21-22(15)3)19-10-13-7-5-4-6-8-13;1-10-8-11(2)19-17-13(10)14-15(24-17)16(20-21(14)5-6-22)18-9-12-4-3-7-23-12;1-10-9-11(2)18-17-13(10)14-15(23-17)16(20-21(14)7-8-22)19-12-5-3-4-6-12;1-9-7-10(2)17-16-12(9)13-14(23-16)15(19-20(13)4-5-21)18-11-3-6-22-8-11;1-9-7-10(2)18-16-12(9)13-14(22-16)15(19-20(13)3)17-8-11-5-4-6-21-11/h4-6,9H,7-8,10H2,1-3H3,(H,21,23);4-9H,10H2,1-3H3,(H,19,21);3-4,7-8,22H,5-6,9H2,1-2H3,(H,18,20);9,12,22H,3-8H2,1-2H3,(H,19,20);7,11,21H,3-6,8H2,1-2H3,(H,18,19);4-7H,8H2,1-3H3,(H,17,19).

What are the key properties of N-benzyl-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;2-[5-(cyclopentylamino)-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-3-yl]ethanol;N-(2,3-dihydro-1-benzofuran-7-ylmethyl)-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;2-[10,12-dimethyl-5-(thiolan-3-ylamino)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-3-yl]ethanol;2-[5-(furan-2-ylmethylamino)-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-3-yl]ethanol;N-(furan-2-ylmethyl)-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine?

N-benzyl-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;2-[5-(cyclopentylamino)-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-3-yl]ethanol;N-(2,3-dihydro-1-benzofuran-7-ylmethyl)-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;2-[10,12-dimethyl-5-(thiolan-3-ylamino)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-3-yl]ethanol;2-[5-(furan-2-ylmethylamino)-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-3-yl]ethanol;N-(furan-2-ylmethyl)-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine has a molecular weight of 2020.69 g/mol, XLogP of 23.01, 22 rotatable bonds, 9 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;2-[5-(cyclopentylamino)-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-3-yl]ethanol;N-(2,3-dihydro-1-benzofuran-7-ylmethyl)-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine;2-[10,12-dimethyl-5-(thiolan-3-ylamino)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-3-yl]ethanol;2-[5-(furan-2-ylmethylamino)-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-3-yl]ethanol;N-(furan-2-ylmethyl)-3,10,12-trimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine is sourced from PubChem (CID 161079129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).