N-[8-[3-[(1-acetylpiperidin-4-yl)sulfamoyl]benzoyl]-1,8-diazaspiro[4.5]dec-1-en-2-yl]-3,5-diamino-6-chloropyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[8-[3-[cyclopentyl(methyl)sulfamoyl]benzoyl]-1,8-diazaspiro[4.5]dec-1-en-2-yl]pyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[8-[3-[2-(1H-indol-3-yl)ethylsulfamoyl]benzoyl]-1,8-diazaspiro[4.5]dec-1-en-2-yl]pyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[8-[3-[4-(2-methylpropoxy)piperidin-1-yl]sulfonylbenzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide;ethyl 1-[3-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-1,8-diazaspiro[4.5]dec-1-ene-8-carbonyl]phenyl]sulfonylpiperidine-3-carboxylate

C139H172Cl5N43O24S5 — CID 159663569

About N-[8-[3-[(1-acetylpiperidin-4-yl)sulfamoyl]benzoyl]-1,8-diazaspiro[4.5]dec-1-en-2-yl]-3,5-diamino-6-chloropyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[8-[3-[cyclopentyl(methyl)sulfamoyl]benzoyl]-1,8-diazaspiro[4.5]dec-1-en-2-yl]pyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[8-[3-[2-(1H-indol-3-yl)ethylsulfamoyl]benzoyl]-1,8-diazaspiro[4.5]dec-1-en-2-yl]pyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[8-[3-[4-(2-methylpropoxy)piperidin-1-yl]sulfonylbenzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide;ethyl 1-[3-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-1,8-diazaspiro[4.5]dec-1-ene-8-carbonyl]phenyl]sulfonylpiperidine-3-carboxylate

N-[8-[3-[(1-acetylpiperidin-4-yl)sulfamoyl]benzoyl]-1,8-diazaspiro[4.5]dec-1-en-2-yl]-3,5-diamino-6-chloropyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[8-[3-[cyclopentyl(methyl)sulfamoyl]benzoyl]-1,8-diazaspiro[4.5]dec-1-en-2-yl]pyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[8-[3-[2-(1H-indol-3-yl)ethylsulfamoyl]benzoyl]-1,8-diazaspiro[4.5]dec-1-en-2-yl]pyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[8-[3-[4-(2-methylpropoxy)piperidin-1-yl]sulfonylbenzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide;ethyl 1-[3-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-1,8-diazaspiro[4.5]dec-1-ene-8-carbonyl]phenyl]sulfonylpiperidine-3-carboxylate (PubChem CID 159663569) has the molecular formula C139H172Cl5N43O24S5 and a molecular weight of 3166.78 g/mol. Its IUPAC name is N-[8-[3-[(1-acetylpiperidin-4-yl)sulfamoyl]benzoyl]-1,8-diazaspiro[4.5]dec-1-en-2-yl]-3,5-diamino-6-chloropyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[8-[3-[cyclopentyl(methyl)sulfamoyl]benzoyl]-1,8-diazaspiro[4.5]dec-1-en-2-yl]pyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[8-[3-[2-(1H-indol-3-yl)ethylsulfamoyl]benzoyl]-1,8-diazaspiro[4.5]dec-1-en-2-yl]pyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[8-[3-[4-(2-methylpropoxy)piperidin-1-yl]sulfonylbenzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide;ethyl 1-[3-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-1,8-diazaspiro[4.5]dec-1-ene-8-carbonyl]phenyl]sulfonylpiperidine-3-carboxylate.

Molecular Properties

• Compound Name: N-[8-[3-[(1-acetylpiperidin-4-yl)sulfamoyl]benzoyl]-1,8-diazaspiro[4.5]dec-1-en-2-yl]-3,5-diamino-6-chloropyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[8-[3-[cyclopentyl(methyl)sulfamoyl]benzoyl]-1,8-diazaspiro[4.5]dec-1-en-2-yl]pyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[8-[3-[2-(1H-indol-3-yl)ethylsulfamoyl]benzoyl]-1,8-diazaspiro[4.5]dec-1-en-2-yl]pyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[8-[3-[4-(2-methylpropoxy)piperidin-1-yl]sulfonylbenzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide;ethyl 1-[3-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-1,8-diazaspiro[4.5]dec-1-ene-8-carbonyl]phenyl]sulfonylpiperidine-3-carboxylate
• PubChem CID: 159663569
• Molecular Formula: C139H172Cl5N43O24S5
• Molecular Weight: 3166.78 g/mol
• Exact Mass: 3162.06
• IUPAC Name: N-[8-[3-[(1-acetylpiperidin-4-yl)sulfamoyl]benzoyl]-1,8-diazaspiro[4.5]dec-1-en-2-yl]-3,5-diamino-6-chloropyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[8-[3-[cyclopentyl(methyl)sulfamoyl]benzoyl]-1,8-diazaspiro[4.5]dec-1-en-2-yl]pyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[8-[3-[2-(1H-indol-3-yl)ethylsulfamoyl]benzoyl]-1,8-diazaspiro[4.5]dec-1-en-2-yl]pyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[8-[3-[4-(2-methylpropoxy)piperidin-1-yl]sulfonylbenzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide;ethyl 1-[3-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-1,8-diazaspiro[4.5]dec-1-ene-8-carbonyl]phenyl]sulfonylpiperidine-3-carboxylate
• SMILES: CC(=O)N1CCC(NS(=O)(=O)c2cccc(C(=O)N3CCC4(CCC(NC(=O)c5nc(Cl)c(N)nc5N)=N4)CC3)c2)CC1.CC(C)COC1CCN(S(=O)(=O)c2cccc(C(=O)N3CCC4(CC3)CN=C(NC(=O)c3nc(Cl)c(N)nc3N)N4)c2)CC1.CCOC(=O)C1CCCN(S(=O)(=O)c2cccc(C(=O)N3CCC4(CCC(NC(=O)c5nc(Cl)c(N)nc5N)=N4)CC3)c2)C1.CN(C1CCCC1)S(=O)(=O)c1cccc(C(=O)N2CCC3(CCC(NC(=O)c4nc(Cl)c(N)nc4N)=N3)CC2)c1.Nc1nc(N)c(C(=O)NC2=NC3(CC2)CCN(C(=O)c2cccc(S(=O)(=O)NCCc4c[nH]c5ccccc45)c2)CC3)nc1Cl
• InChI: InChI=1S/C30H32ClN9O4S.C28H38ClN9O5S.C28H35ClN8O6S.C27H34ClN9O5S.C26H33ClN8O4S/c31-25-27(33)38-26(32)24(37-25)28(41)36-23-8-10-30(39-23)11-14-40(15-12-30)29(42)18-4-3-5-20(16-18)45(43,44)35-13-9-19-17-34-22-7-2-1-6-21(19)22;1-17(2)15-43-19-6-10-38(11-7-19)44(41,42)20-5-3-4-18(14-20)26(40)37-12-8-28(9-13-37)16-32-27(36-28)35-25(39)21-23(30)34-24(31)22(29)33-21;1-2-43-27(40)18-6-4-12-37(16-18)44(41,42)19-7-3-5-17(15-19)26(39)36-13-10-28(11-14-36)9-8-20(35-28)32-25(38)21-23(30)34-24(31)22(29)33-21;1-16(38)36-11-6-18(7-12-36)35-43(41,42)19-4-2-3-17(15-19)26(40)37-13-9-27(10-14-37)8-5-20(34-27)31-25(39)21-23(29)33-24(30)22(28)32-21;1-34(17-6-2-3-7-17)40(38,39)18-8-4-5-16(15-18)25(37)35-13-11-26(12-14-35)10-9-19(33-26)30-24(36)20-22(28)32-23(29)21(27)31-20/h1-7,16-17,34-35H,8-15H2,(H4,32,33,38)(H,36,39,41);3-5,14,17,19H,6-13,15-16H2,1-2H3,(H4,30,31,34)(H2,32,35,36,39);3,5,7,15,18H,2,4,6,8-14,16H2,1H3,(H4,30,31,34)(H,32,35,38);2-4,15,18,35H,5-14H2,1H3,(H4,29,30,33)(H,31,34,39);4-5,8,15,17H,2-3,6-7,9-14H2,1H3,(H4,28,29,32)(H,30,33,36)
• InChIKey: MTCUEQJMYOAHKS-UHFFFAOYSA-N
• XLogP: 9.87
• TPSA: 986.09 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 50
• Rotatable Bonds: 30
• Heavy Atoms: 216
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3166.78
LogP ≤ 5	9.87
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	50

Frequently Asked Questions

What is the IUPAC name of N-[8-[3-[(1-acetylpiperidin-4-yl)sulfamoyl]benzoyl]-1,8-diazaspiro[4.5]dec-1-en-2-yl]-3,5-diamino-6-chloropyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[8-[3-[cyclopentyl(methyl)sulfamoyl]benzoyl]-1,8-diazaspiro[4.5]dec-1-en-2-yl]pyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[8-[3-[2-(1H-indol-3-yl)ethylsulfamoyl]benzoyl]-1,8-diazaspiro[4.5]dec-1-en-2-yl]pyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[8-[3-[4-(2-methylpropoxy)piperidin-1-yl]sulfonylbenzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide;ethyl 1-[3-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-1,8-diazaspiro[4.5]dec-1-ene-8-carbonyl]phenyl]sulfonylpiperidine-3-carboxylate?

The IUPAC name of N-[8-[3-[(1-acetylpiperidin-4-yl)sulfamoyl]benzoyl]-1,8-diazaspiro[4.5]dec-1-en-2-yl]-3,5-diamino-6-chloropyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[8-[3-[cyclopentyl(methyl)sulfamoyl]benzoyl]-1,8-diazaspiro[4.5]dec-1-en-2-yl]pyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[8-[3-[2-(1H-indol-3-yl)ethylsulfamoyl]benzoyl]-1,8-diazaspiro[4.5]dec-1-en-2-yl]pyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[8-[3-[4-(2-methylpropoxy)piperidin-1-yl]sulfonylbenzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide;ethyl 1-[3-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-1,8-diazaspiro[4.5]dec-1-ene-8-carbonyl]phenyl]sulfonylpiperidine-3-carboxylate (CID 159663569) is N-[8-[3-[(1-acetylpiperidin-4-yl)sulfamoyl]benzoyl]-1,8-diazaspiro[4.5]dec-1-en-2-yl]-3,5-diamino-6-chloropyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[8-[3-[cyclopentyl(methyl)sulfamoyl]benzoyl]-1,8-diazaspiro[4.5]dec-1-en-2-yl]pyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[8-[3-[2-(1H-indol-3-yl)ethylsulfamoyl]benzoyl]-1,8-diazaspiro[4.5]dec-1-en-2-yl]pyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[8-[3-[4-(2-methylpropoxy)piperidin-1-yl]sulfonylbenzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide;ethyl 1-[3-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-1,8-diazaspiro[4.5]dec-1-ene-8-carbonyl]phenyl]sulfonylpiperidine-3-carboxylate.

What is the SMILES notation for N-[8-[3-[(1-acetylpiperidin-4-yl)sulfamoyl]benzoyl]-1,8-diazaspiro[4.5]dec-1-en-2-yl]-3,5-diamino-6-chloropyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[8-[3-[cyclopentyl(methyl)sulfamoyl]benzoyl]-1,8-diazaspiro[4.5]dec-1-en-2-yl]pyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[8-[3-[2-(1H-indol-3-yl)ethylsulfamoyl]benzoyl]-1,8-diazaspiro[4.5]dec-1-en-2-yl]pyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[8-[3-[4-(2-methylpropoxy)piperidin-1-yl]sulfonylbenzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide;ethyl 1-[3-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-1,8-diazaspiro[4.5]dec-1-ene-8-carbonyl]phenyl]sulfonylpiperidine-3-carboxylate?

The canonical SMILES for N-[8-[3-[(1-acetylpiperidin-4-yl)sulfamoyl]benzoyl]-1,8-diazaspiro[4.5]dec-1-en-2-yl]-3,5-diamino-6-chloropyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[8-[3-[cyclopentyl(methyl)sulfamoyl]benzoyl]-1,8-diazaspiro[4.5]dec-1-en-2-yl]pyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[8-[3-[2-(1H-indol-3-yl)ethylsulfamoyl]benzoyl]-1,8-diazaspiro[4.5]dec-1-en-2-yl]pyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[8-[3-[4-(2-methylpropoxy)piperidin-1-yl]sulfonylbenzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide;ethyl 1-[3-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-1,8-diazaspiro[4.5]dec-1-ene-8-carbonyl]phenyl]sulfonylpiperidine-3-carboxylate is CC(=O)N1CCC(NS(=O)(=O)c2cccc(C(=O)N3CCC4(CCC(NC(=O)c5nc(Cl)c(N)nc5N)=N4)CC3)c2)CC1.CC(C)COC1CCN(S(=O)(=O)c2cccc(C(=O)N3CCC4(CC3)CN=C(NC(=O)c3nc(Cl)c(N)nc3N)N4)c2)CC1.CCOC(=O)C1CCCN(S(=O)(=O)c2cccc(C(=O)N3CCC4(CCC(NC(=O)c5nc(Cl)c(N)nc5N)=N4)CC3)c2)C1.CN(C1CCCC1)S(=O)(=O)c1cccc(C(=O)N2CCC3(CCC(NC(=O)c4nc(Cl)c(N)nc4N)=N3)CC2)c1.Nc1nc(N)c(C(=O)NC2=NC3(CC2)CCN(C(=O)c2cccc(S(=O)(=O)NCCc4c[nH]c5ccccc45)c2)CC3)nc1Cl.

What is the InChIKey of N-[8-[3-[(1-acetylpiperidin-4-yl)sulfamoyl]benzoyl]-1,8-diazaspiro[4.5]dec-1-en-2-yl]-3,5-diamino-6-chloropyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[8-[3-[cyclopentyl(methyl)sulfamoyl]benzoyl]-1,8-diazaspiro[4.5]dec-1-en-2-yl]pyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[8-[3-[2-(1H-indol-3-yl)ethylsulfamoyl]benzoyl]-1,8-diazaspiro[4.5]dec-1-en-2-yl]pyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[8-[3-[4-(2-methylpropoxy)piperidin-1-yl]sulfonylbenzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide;ethyl 1-[3-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-1,8-diazaspiro[4.5]dec-1-ene-8-carbonyl]phenyl]sulfonylpiperidine-3-carboxylate?

The InChIKey is MTCUEQJMYOAHKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32ClN9O4S.C28H38ClN9O5S.C28H35ClN8O6S.C27H34ClN9O5S.C26H33ClN8O4S/c31-25-27(33)38-26(32)24(37-25)28(41)36-23-8-10-30(39-23)11-14-40(15-12-30)29(42)18-4-3-5-20(16-18)45(43,44)35-13-9-19-17-34-22-7-2-1-6-21(19)22;1-17(2)15-43-19-6-10-38(11-7-19)44(41,42)20-5-3-4-18(14-20)26(40)37-12-8-28(9-13-37)16-32-27(36-28)35-25(39)21-23(30)34-24(31)22(29)33-21;1-2-43-27(40)18-6-4-12-37(16-18)44(41,42)19-7-3-5-17(15-19)26(39)36-13-10-28(11-14-36)9-8-20(35-28)32-25(38)21-23(30)34-24(31)22(29)33-21;1-16(38)36-11-6-18(7-12-36)35-43(41,42)19-4-2-3-17(15-19)26(40)37-13-9-27(10-14-37)8-5-20(34-27)31-25(39)21-23(29)33-24(30)22(28)32-21;1-34(17-6-2-3-7-17)40(38,39)18-8-4-5-16(15-18)25(37)35-13-11-26(12-14-35)10-9-19(33-26)30-24(36)20-22(28)32-23(29)21(27)31-20/h1-7,16-17,34-35H,8-15H2,(H4,32,33,38)(H,36,39,41);3-5,14,17,19H,6-13,15-16H2,1-2H3,(H4,30,31,34)(H2,32,35,36,39);3,5,7,15,18H,2,4,6,8-14,16H2,1H3,(H4,30,31,34)(H,32,35,38);2-4,15,18,35H,5-14H2,1H3,(H4,29,30,33)(H,31,34,39);4-5,8,15,17H,2-3,6-7,9-14H2,1H3,(H4,28,29,32)(H,30,33,36).

What are the key properties of N-[8-[3-[(1-acetylpiperidin-4-yl)sulfamoyl]benzoyl]-1,8-diazaspiro[4.5]dec-1-en-2-yl]-3,5-diamino-6-chloropyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[8-[3-[cyclopentyl(methyl)sulfamoyl]benzoyl]-1,8-diazaspiro[4.5]dec-1-en-2-yl]pyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[8-[3-[2-(1H-indol-3-yl)ethylsulfamoyl]benzoyl]-1,8-diazaspiro[4.5]dec-1-en-2-yl]pyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[8-[3-[4-(2-methylpropoxy)piperidin-1-yl]sulfonylbenzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide;ethyl 1-[3-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-1,8-diazaspiro[4.5]dec-1-ene-8-carbonyl]phenyl]sulfonylpiperidine-3-carboxylate?

N-[8-[3-[(1-acetylpiperidin-4-yl)sulfamoyl]benzoyl]-1,8-diazaspiro[4.5]dec-1-en-2-yl]-3,5-diamino-6-chloropyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[8-[3-[cyclopentyl(methyl)sulfamoyl]benzoyl]-1,8-diazaspiro[4.5]dec-1-en-2-yl]pyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[8-[3-[2-(1H-indol-3-yl)ethylsulfamoyl]benzoyl]-1,8-diazaspiro[4.5]dec-1-en-2-yl]pyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[8-[3-[4-(2-methylpropoxy)piperidin-1-yl]sulfonylbenzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide;ethyl 1-[3-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-1,8-diazaspiro[4.5]dec-1-ene-8-carbonyl]phenyl]sulfonylpiperidine-3-carboxylate has a molecular weight of 3166.78 g/mol, XLogP of 9.87, 30 rotatable bonds, 19 hydrogen bond donors, and 50 hydrogen bond acceptors.

Where does this data come from?

All data for N-[8-[3-[(1-acetylpiperidin-4-yl)sulfamoyl]benzoyl]-1,8-diazaspiro[4.5]dec-1-en-2-yl]-3,5-diamino-6-chloropyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[8-[3-[cyclopentyl(methyl)sulfamoyl]benzoyl]-1,8-diazaspiro[4.5]dec-1-en-2-yl]pyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[8-[3-[2-(1H-indol-3-yl)ethylsulfamoyl]benzoyl]-1,8-diazaspiro[4.5]dec-1-en-2-yl]pyrazine-2-carboxamide;3,5-diamino-6-chloro-N-[8-[3-[4-(2-methylpropoxy)piperidin-1-yl]sulfonylbenzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide;ethyl 1-[3-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-1,8-diazaspiro[4.5]dec-1-ene-8-carbonyl]phenyl]sulfonylpiperidine-3-carboxylate is sourced from PubChem (CID 159663569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).