N-[3-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-[2-(2-oxopropyl)pyrimidin-5-yl]triazol-1-yl]benzamide;3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[2-methoxy-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide;methyl N-[5-[1-[5-[[3-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate;4-methyl-3-[4-[2-(methylamino)-1,3-thiazol-5-yl]triazol-1-yl]-N-[3-(4-methyl-1,4-diazepan-1-yl)-5-(trifluoromethyl)phenyl]benzamide;methyl N-[5-[1-[2-methyl-5-[[3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate

C143H156F15N41O11S3 — CID 159801801

About N-[3-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-[2-(2-oxopropyl)pyrimidin-5-yl]triazol-1-yl]benzamide;3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[2-methoxy-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide;methyl N-[5-[1-[5-[[3-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate;4-methyl-3-[4-[2-(methylamino)-1,3-thiazol-5-yl]triazol-1-yl]-N-[3-(4-methyl-1,4-diazepan-1-yl)-5-(trifluoromethyl)phenyl]benzamide;methyl N-[5-[1-[2-methyl-5-[[3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate

N-[3-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-[2-(2-oxopropyl)pyrimidin-5-yl]triazol-1-yl]benzamide;3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[2-methoxy-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide;methyl N-[5-[1-[5-[[3-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate;4-methyl-3-[4-[2-(methylamino)-1,3-thiazol-5-yl]triazol-1-yl]-N-[3-(4-methyl-1,4-diazepan-1-yl)-5-(trifluoromethyl)phenyl]benzamide;methyl N-[5-[1-[2-methyl-5-[[3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate (PubChem CID 159801801) has the molecular formula C143H156F15N41O11S3 and a molecular weight of 3006.27 g/mol. Its IUPAC name is N-[3-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-[2-(2-oxopropyl)pyrimidin-5-yl]triazol-1-yl]benzamide;3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[2-methoxy-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide;methyl N-[5-[1-[5-[[3-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate;4-methyl-3-[4-[2-(methylamino)-1,3-thiazol-5-yl]triazol-1-yl]-N-[3-(4-methyl-1,4-diazepan-1-yl)-5-(trifluoromethyl)phenyl]benzamide;methyl N-[5-[1-[2-methyl-5-[[3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate.

Molecular Properties

• Compound Name: N-[3-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-[2-(2-oxopropyl)pyrimidin-5-yl]triazol-1-yl]benzamide;3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[2-methoxy-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide;methyl N-[5-[1-[5-[[3-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate;4-methyl-3-[4-[2-(methylamino)-1,3-thiazol-5-yl]triazol-1-yl]-N-[3-(4-methyl-1,4-diazepan-1-yl)-5-(trifluoromethyl)phenyl]benzamide;methyl N-[5-[1-[2-methyl-5-[[3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate
• PubChem CID: 159801801
• Molecular Formula: C143H156F15N41O11S3
• Molecular Weight: 3006.27 g/mol
• Exact Mass: 3004.18
• IUPAC Name: N-[3-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-[2-(2-oxopropyl)pyrimidin-5-yl]triazol-1-yl]benzamide;3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[2-methoxy-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide;methyl N-[5-[1-[5-[[3-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate;4-methyl-3-[4-[2-(methylamino)-1,3-thiazol-5-yl]triazol-1-yl]-N-[3-(4-methyl-1,4-diazepan-1-yl)-5-(trifluoromethyl)phenyl]benzamide;methyl N-[5-[1-[2-methyl-5-[[3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate
• SMILES: CC(=O)Cc1ncc(-c2cn(-c3cc(C(=O)Nc4cc(N(C)CCN(C)C)cc(C(F)(F)F)c4)ccc3C)nn2)cn1.CNc1ncc(-c2cn(-c3cc(C(=O)Nc4cc(N5CCCN(C)CC5)cc(C(F)(F)F)c4)ccc3C)nn2)s1.COC(=O)Nc1ncc(-c2cn(-c3cc(C(=O)Nc4cc(N(C)CCN(C)C)cc(C(F)(F)F)c4)ccc3C)nn2)s1.COC(=O)Nc1ncc(-c2cn(-c3cc(C(=O)Nc4cc(N5CCC(N6CCN(C)CC6)CC5)cc(C(F)(F)F)c4)ccc3C)nn2)s1.COc1c(NC(=O)c2ccc(C)c(-n3cc(-c4cnn(C)c4C)nn3)c2)cc(C(F)(F)F)cc1N1CCN(C)CC1
• InChI: InChI=1S/C32H36F3N9O3S.C29H31F3N8O2.C28H31F3N8O2.C27H29F3N8O3S.C27H29F3N8OS/c1-20-4-5-21(14-27(20)44-19-26(39-40-44)28-18-36-30(48-28)38-31(46)47-3)29(45)37-23-15-22(32(33,34)35)16-25(17-23)42-8-6-24(7-9-42)43-12-10-41(2)11-13-43;1-18-6-7-20(11-26(18)40-17-25(36-37-40)21-15-33-27(34-16-21)10-19(2)41)28(42)35-23-12-22(29(30,31)32)13-24(14-23)39(5)9-8-38(3)4;1-17-6-7-19(12-24(17)39-16-23(34-35-39)21-15-32-37(4)18(21)2)27(40)33-22-13-20(28(29,30)31)14-25(26(22)41-5)38-10-8-36(3)9-11-38;1-16-6-7-17(10-22(16)38-15-21(34-35-38)23-14-31-25(42-23)33-26(40)41-5)24(39)32-19-11-18(27(28,29)30)12-20(13-19)37(4)9-8-36(2)3;1-17-5-6-18(11-23(17)38-16-22(34-35-38)24-15-32-26(31-2)40-24)25(39)33-20-12-19(27(28,29)30)13-21(14-20)37-8-4-7-36(3)9-10-37/h4-5,14-19,24H,6-13H2,1-3H3,(H,37,45)(H,36,38,46);6-7,11-17H,8-10H2,1-5H3,(H,35,42);6-7,12-16H,8-11H2,1-5H3,(H,33,40);6-7,10-15H,8-9H2,1-5H3,(H,32,39)(H,31,33,40);5-6,11-16H,4,7-10H2,1-3H3,(H,31,32)(H,33,39)
• InChIKey: NJWTULUTWDMAAP-UHFFFAOYSA-N
• XLogP: 24.41
• TPSA: 531.95 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 48
• Rotatable Bonds: 38
• Heavy Atoms: 213
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3006.27
LogP ≤ 5	24.41
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	48

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-[2-(2-oxopropyl)pyrimidin-5-yl]triazol-1-yl]benzamide;3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[2-methoxy-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide;methyl N-[5-[1-[5-[[3-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate;4-methyl-3-[4-[2-(methylamino)-1,3-thiazol-5-yl]triazol-1-yl]-N-[3-(4-methyl-1,4-diazepan-1-yl)-5-(trifluoromethyl)phenyl]benzamide;methyl N-[5-[1-[2-methyl-5-[[3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate?

The IUPAC name of N-[3-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-[2-(2-oxopropyl)pyrimidin-5-yl]triazol-1-yl]benzamide;3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[2-methoxy-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide;methyl N-[5-[1-[5-[[3-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate;4-methyl-3-[4-[2-(methylamino)-1,3-thiazol-5-yl]triazol-1-yl]-N-[3-(4-methyl-1,4-diazepan-1-yl)-5-(trifluoromethyl)phenyl]benzamide;methyl N-[5-[1-[2-methyl-5-[[3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate (CID 159801801) is N-[3-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-[2-(2-oxopropyl)pyrimidin-5-yl]triazol-1-yl]benzamide;3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[2-methoxy-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide;methyl N-[5-[1-[5-[[3-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate;4-methyl-3-[4-[2-(methylamino)-1,3-thiazol-5-yl]triazol-1-yl]-N-[3-(4-methyl-1,4-diazepan-1-yl)-5-(trifluoromethyl)phenyl]benzamide;methyl N-[5-[1-[2-methyl-5-[[3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate.

What is the SMILES notation for N-[3-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-[2-(2-oxopropyl)pyrimidin-5-yl]triazol-1-yl]benzamide;3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[2-methoxy-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide;methyl N-[5-[1-[5-[[3-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate;4-methyl-3-[4-[2-(methylamino)-1,3-thiazol-5-yl]triazol-1-yl]-N-[3-(4-methyl-1,4-diazepan-1-yl)-5-(trifluoromethyl)phenyl]benzamide;methyl N-[5-[1-[2-methyl-5-[[3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate?

The canonical SMILES for N-[3-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-[2-(2-oxopropyl)pyrimidin-5-yl]triazol-1-yl]benzamide;3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[2-methoxy-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide;methyl N-[5-[1-[5-[[3-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate;4-methyl-3-[4-[2-(methylamino)-1,3-thiazol-5-yl]triazol-1-yl]-N-[3-(4-methyl-1,4-diazepan-1-yl)-5-(trifluoromethyl)phenyl]benzamide;methyl N-[5-[1-[2-methyl-5-[[3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate is CC(=O)Cc1ncc(-c2cn(-c3cc(C(=O)Nc4cc(N(C)CCN(C)C)cc(C(F)(F)F)c4)ccc3C)nn2)cn1.CNc1ncc(-c2cn(-c3cc(C(=O)Nc4cc(N5CCCN(C)CC5)cc(C(F)(F)F)c4)ccc3C)nn2)s1.COC(=O)Nc1ncc(-c2cn(-c3cc(C(=O)Nc4cc(N(C)CCN(C)C)cc(C(F)(F)F)c4)ccc3C)nn2)s1.COC(=O)Nc1ncc(-c2cn(-c3cc(C(=O)Nc4cc(N5CCC(N6CCN(C)CC6)CC5)cc(C(F)(F)F)c4)ccc3C)nn2)s1.COc1c(NC(=O)c2ccc(C)c(-n3cc(-c4cnn(C)c4C)nn3)c2)cc(C(F)(F)F)cc1N1CCN(C)CC1.

What is the InChIKey of N-[3-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-[2-(2-oxopropyl)pyrimidin-5-yl]triazol-1-yl]benzamide;3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[2-methoxy-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide;methyl N-[5-[1-[5-[[3-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate;4-methyl-3-[4-[2-(methylamino)-1,3-thiazol-5-yl]triazol-1-yl]-N-[3-(4-methyl-1,4-diazepan-1-yl)-5-(trifluoromethyl)phenyl]benzamide;methyl N-[5-[1-[2-methyl-5-[[3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate?

The InChIKey is NJWTULUTWDMAAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36F3N9O3S.C29H31F3N8O2.C28H31F3N8O2.C27H29F3N8O3S.C27H29F3N8OS/c1-20-4-5-21(14-27(20)44-19-26(39-40-44)28-18-36-30(48-28)38-31(46)47-3)29(45)37-23-15-22(32(33,34)35)16-25(17-23)42-8-6-24(7-9-42)43-12-10-41(2)11-13-43;1-18-6-7-20(11-26(18)40-17-25(36-37-40)21-15-33-27(34-16-21)10-19(2)41)28(42)35-23-12-22(29(30,31)32)13-24(14-23)39(5)9-8-38(3)4;1-17-6-7-19(12-24(17)39-16-23(34-35-39)21-15-32-37(4)18(21)2)27(40)33-22-13-20(28(29,30)31)14-25(26(22)41-5)38-10-8-36(3)9-11-38;1-16-6-7-17(10-22(16)38-15-21(34-35-38)23-14-31-25(42-23)33-26(40)41-5)24(39)32-19-11-18(27(28,29)30)12-20(13-19)37(4)9-8-36(2)3;1-17-5-6-18(11-23(17)38-16-22(34-35-38)24-15-32-26(31-2)40-24)25(39)33-20-12-19(27(28,29)30)13-21(14-20)37-8-4-7-36(3)9-10-37/h4-5,14-19,24H,6-13H2,1-3H3,(H,37,45)(H,36,38,46);6-7,11-17H,8-10H2,1-5H3,(H,35,42);6-7,12-16H,8-11H2,1-5H3,(H,33,40);6-7,10-15H,8-9H2,1-5H3,(H,32,39)(H,31,33,40);5-6,11-16H,4,7-10H2,1-3H3,(H,31,32)(H,33,39).

What are the key properties of N-[3-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-[2-(2-oxopropyl)pyrimidin-5-yl]triazol-1-yl]benzamide;3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[2-methoxy-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide;methyl N-[5-[1-[5-[[3-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate;4-methyl-3-[4-[2-(methylamino)-1,3-thiazol-5-yl]triazol-1-yl]-N-[3-(4-methyl-1,4-diazepan-1-yl)-5-(trifluoromethyl)phenyl]benzamide;methyl N-[5-[1-[2-methyl-5-[[3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate?

N-[3-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-[2-(2-oxopropyl)pyrimidin-5-yl]triazol-1-yl]benzamide;3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[2-methoxy-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide;methyl N-[5-[1-[5-[[3-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate;4-methyl-3-[4-[2-(methylamino)-1,3-thiazol-5-yl]triazol-1-yl]-N-[3-(4-methyl-1,4-diazepan-1-yl)-5-(trifluoromethyl)phenyl]benzamide;methyl N-[5-[1-[2-methyl-5-[[3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate has a molecular weight of 3006.27 g/mol, XLogP of 24.41, 38 rotatable bonds, 8 hydrogen bond donors, and 48 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-[2-(2-oxopropyl)pyrimidin-5-yl]triazol-1-yl]benzamide;3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[2-methoxy-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide;methyl N-[5-[1-[5-[[3-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate;4-methyl-3-[4-[2-(methylamino)-1,3-thiazol-5-yl]triazol-1-yl]-N-[3-(4-methyl-1,4-diazepan-1-yl)-5-(trifluoromethyl)phenyl]benzamide;methyl N-[5-[1-[2-methyl-5-[[3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate is sourced from PubChem (CID 159801801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).