[4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-methoxypiperidin-1-yl]piperidin-1-yl]-(1,6-naphthyridin-2-yl)methanone;[4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-methoxypiperidin-1-yl]piperidin-1-yl]-quinolin-8-ylmethanone;N-[[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-1-[1-(quinoline-6-carbonyl)piperidin-4-yl]piperidin-3-yl]methyl]methanesulfonamide;1-[3-ethyl-5-(1-methyltetrazol-5-yl)phenyl]-3-[[1-[3-(4-fluorophenyl)propyl]piperidin-3-yl]methyl]urea;molecular hydrogen

C110H135Cl6FN18O8S — CID 158211841

IUPAC[4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-methoxypiperidin-1-yl]piperidin-1-yl]-(1,6-naphthyridin-2-yl)methanone;[4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-methoxypiperidin-1-yl]piperidin-1-yl]-quinolin-8-ylmethanone;N-[[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-1-[1-(quinoline-6-carbonyl)piperidin-4-yl]piperidin-3-yl]methyl]methanesulfonamide;1-[3-ethyl-5-(1-methyltetrazol-5-yl)phenyl]-3-[[1-[3-(4-fluorophenyl)propyl]piperidin-3-yl]methyl]urea;molecular hydrogen
SMILESCCc1cc(NC(=O)NCC2CCCN(CCCc3ccc(F)cc3)C2)cc(-c2nnnn2C)c1.CO[C@@H]1CN(C2CCN(C(=O)c3ccc4cnccc4n3)CC2)CC[C@@H]1Cc1ccc(Cl)c(Cl)c1.CO[C@@H]1CN(C2CCN(C(=O)c3cccc4cccnc34)CC2)CCC1Cc1ccc(Cl)c(Cl)c1.CS(=O)(=O)NC[C@@H]1CN(C2CCN(C(=O)c3ccc4ncccc4c3)CC2)CC[C@@H]1Cc1ccc(Cl)c(Cl)c1.[H][H].[H][H].[H][H]
InChIInChI=1S/C29H34Cl2N4O3S.C28H31Cl2N3O2.C27H30Cl2N4O2.C26H34FN7O.3H2/c1-39(37,38)33-18-24-19-35(12-8-21(24)15-20-4-6-26(30)27(31)16-20)25-9-13-34(14-10-25)29(36)23-5-7-28-22(17-23)3-2-11-32-28;1-35-26-18-33(13-9-21(26)16-19-7-8-24(29)25(30)17-19)22-10-14-32(15-11-22)28(34)23-6-2-4-20-5-3-12-31-27(20)23;1-35-26-17-33(11-7-19(26)14-18-2-4-22(28)23(29)15-18)21-8-12-32(13-9-21)27(34)25-5-3-20-16-30-10-6-24(20)31-25;1-3-19-14-22(25-30-31-32-33(25)2)16-24(15-19)29-26(35)28-17-21-7-5-13-34(18-21)12-4-6-20-8-10-23(27)11-9-20;;;/h2-7,11,16-17,21,24-25,33H,8-10,12-15,18-19H2,1H3;2-8,12,17,21-22,26H,9-11,13-16,18H2,1H3;2-6,10,15-16,19,21,26H,7-9,11-14,17H2,1H3;8-11,14-16,21H,3-7,12-13,17-18H2,1-2H3,(H2,28,29,35);3*1H/t21-,24-;21?,26-;19-,26-;;;;/m111..../s1
InChIKeyGCEDJEDJJYABTC-OQALNGJASA-N
MW2101.19 g/mol
LogP20.51
Rot. Bonds26

About [4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-methoxypiperidin-1-yl]piperidin-1-yl]-(1,6-naphthyridin-2-yl)methanone;[4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-methoxypiperidin-1-yl]piperidin-1-yl]-quinolin-8-ylmethanone;N-[[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-1-[1-(quinoline-6-carbonyl)piperidin-4-yl]piperidin-3-yl]methyl]methanesulfonamide;1-[3-ethyl-5-(1-methyltetrazol-5-yl)phenyl]-3-[[1-[3-(4-fluorophenyl)propyl]piperidin-3-yl]methyl]urea;molecular hydrogen

[4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-methoxypiperidin-1-yl]piperidin-1-yl]-(1,6-naphthyridin-2-yl)methanone;[4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-methoxypiperidin-1-yl]piperidin-1-yl]-quinolin-8-ylmethanone;N-[[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-1-[1-(quinoline-6-carbonyl)piperidin-4-yl]piperidin-3-yl]methyl]methanesulfonamide;1-[3-ethyl-5-(1-methyltetrazol-5-yl)phenyl]-3-[[1-[3-(4-fluorophenyl)propyl]piperidin-3-yl]methyl]urea;molecular hydrogen (PubChem CID 158211841) has the molecular formula C110H135Cl6FN18O8S and a molecular weight of 2101.19 g/mol. Its IUPAC name is [4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-methoxypiperidin-1-yl]piperidin-1-yl]-(1,6-naphthyridin-2-yl)methanone;[4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-methoxypiperidin-1-yl]piperidin-1-yl]-quinolin-8-ylmethanone;N-[[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-1-[1-(quinoline-6-carbonyl)piperidin-4-yl]piperidin-3-yl]methyl]methanesulfonamide;1-[3-ethyl-5-(1-methyltetrazol-5-yl)phenyl]-3-[[1-[3-(4-fluorophenyl)propyl]piperidin-3-yl]methyl]urea;molecular hydrogen.

Molecular Properties

Compound Name[4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-methoxypiperidin-1-yl]piperidin-1-yl]-(1,6-naphthyridin-2-yl)methanone;[4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-methoxypiperidin-1-yl]piperidin-1-yl]-quinolin-8-ylmethanone;N-[[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-1-[1-(quinoline-6-carbonyl)piperidin-4-yl]piperidin-3-yl]methyl]methanesulfonamide;1-[3-ethyl-5-(1-methyltetrazol-5-yl)phenyl]-3-[[1-[3-(4-fluorophenyl)propyl]piperidin-3-yl]methyl]urea;molecular hydrogen
PubChem CID158211841
Molecular FormulaC110H135Cl6FN18O8S
Molecular Weight2101.19 g/mol
Exact Mass2096.85
IUPAC Name[4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-methoxypiperidin-1-yl]piperidin-1-yl]-(1,6-naphthyridin-2-yl)methanone;[4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-methoxypiperidin-1-yl]piperidin-1-yl]-quinolin-8-ylmethanone;N-[[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-1-[1-(quinoline-6-carbonyl)piperidin-4-yl]piperidin-3-yl]methyl]methanesulfonamide;1-[3-ethyl-5-(1-methyltetrazol-5-yl)phenyl]-3-[[1-[3-(4-fluorophenyl)propyl]piperidin-3-yl]methyl]urea;molecular hydrogen
SMILESCCc1cc(NC(=O)NCC2CCCN(CCCc3ccc(F)cc3)C2)cc(-c2nnnn2C)c1.CO[C@@H]1CN(C2CCN(C(=O)c3ccc4cnccc4n3)CC2)CC[C@@H]1Cc1ccc(Cl)c(Cl)c1.CO[C@@H]1CN(C2CCN(C(=O)c3cccc4cccnc34)CC2)CCC1Cc1ccc(Cl)c(Cl)c1.CS(=O)(=O)NC[C@@H]1CN(C2CCN(C(=O)c3ccc4ncccc4c3)CC2)CC[C@@H]1Cc1ccc(Cl)c(Cl)c1.[H][H].[H][H].[H][H]
InChIInChI=1S/C29H34Cl2N4O3S.C28H31Cl2N3O2.C27H30Cl2N4O2.C26H34FN7O.3H2/c1-39(37,38)33-18-24-19-35(12-8-21(24)15-20-4-6-26(30)27(31)16-20)25-9-13-34(14-10-25)29(36)23-5-7-28-22(17-23)3-2-11-32-28;1-35-26-18-33(13-9-21(26)16-19-7-8-24(29)25(30)17-19)22-10-14-32(15-11-22)28(34)23-6-2-4-20-5-3-12-31-27(20)23;1-35-26-17-33(11-7-19(26)14-18-2-4-22(28)23(29)15-18)21-8-12-32(13-9-21)27(34)25-5-3-20-16-30-10-6-24(20)31-25;1-3-19-14-22(25-30-31-32-33(25)2)16-24(15-19)29-26(35)28-17-21-7-5-13-34(18-21)12-4-6-20-8-10-23(27)11-9-20;;;/h2-7,11,16-17,21,24-25,33H,8-10,12-15,18-19H2,1H3;2-8,12,17,21-22,26H,9-11,13-16,18H2,1H3;2-6,10,15-16,19,21,26H,7-9,11-14,17H2,1H3;8-11,14-16,21H,3-7,12-13,17-18H2,1-2H3,(H2,28,29,35);3*1H/t21-,24-;21?,26-;19-,26-;;;;/m111..../s1
InChIKeyGCEDJEDJJYABTC-OQALNGJASA-N
XLogP20.51
TPSA274.81 Ų
H-Bond Donors3
H-Bond Acceptors20
Rotatable Bonds26
Heavy Atoms144
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002101.19
LogP ≤ 520.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1020

Analyze [4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-methoxypiperidin-1-yl]piperidin-1-yl]-(1,6-naphthyridin-2-yl)methanone;[4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-methoxypiperidin-1-yl]piperidin-1-yl]-quinolin-8-ylmethanone;N-[[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-1-[1-(quinoline-6-carbonyl)piperidin-4-yl]piperidin-3-yl]methyl]methanesulfonamide;1-[3-ethyl-5-(1-methyltetrazol-5-yl)phenyl]-3-[[1-[3-(4-fluorophenyl)propyl]piperidin-3-yl]methyl]urea;molecular hydrogen with MolForge

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Related Compounds

[4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-methoxypiperidin-1-yl]piperidin-1-yl]-isoquinolin-1-ylmethanone;[4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-methoxypiperidin-1-yl]piperidin-1-yl]-(1,6-naphthyridin-2-yl)methanone;1-[3-ethyl-5-(1-methyltetrazol-5-yl)phenyl]-3-[[(3S)-1-[3-(4-fluorophenyl)propyl]piperidin-3-yl]methyl]urea;molecular hydrogen
CID 157251288
[4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-methoxypiperidin-1-yl]piperidin-1-yl]-isoquinolin-4-ylmethanone;1-[3-ethyl-5-(1-methyltetrazol-5-yl)phenyl]-3-[[(3S)-1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]methyl]urea;1-[[(3S)-1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]methyl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea;molecular hydrogen
CID 159266981
cinnolin-4-yl-[4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-methoxypiperidin-1-yl]piperidin-1-yl]methanone;[4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-methoxypiperidin-1-yl]piperidin-1-yl]-(1,8-naphthyridin-2-yl)methanone;[4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-methoxypiperidin-1-yl]piperidin-1-yl]-quinoxalin-2-ylmethanone;[4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-methoxypiperidin-1-yl]piperidin-1-yl]-quinoxalin-6-ylmethanone;N-[[(3R,4S)-4-[(3,4-dichlorophenyl)methyl]-1-[1-(quinoline-6-carbonyl)piperidin-4-yl]piperidin-3-yl]methyl]acetamide;molecular hydrogen
CID 160116981
1-[4-[4-[(3-chloro-5-fluorophenyl)methyl]piperidin-1-yl]piperidin-1-yl]-2-(2-methylphenyl)ethanone;[4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-methoxypiperidin-1-yl]piperidin-1-yl]-(1,8-naphthyridin-2-yl)methanone;[4-[4-[(3,4-dichlorophenyl)methyl]piperidin-1-yl]piperidin-1-yl]-quinolin-4-ylmethanone;N-[[(3R,4S)-4-[(3,4-dichlorophenyl)methyl]-1-[1-(quinoline-6-carbonyl)piperidin-4-yl]piperidin-3-yl]methyl]acetamide;molecular hydrogen
CID 160449626
[4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-methoxypiperidin-1-yl]piperidin-1-yl]-quinolin-4-ylmethanone;[4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-methoxypiperidin-1-yl]piperidin-1-yl]-quinolin-8-ylmethanone;N-[[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-1-[1-(quinoline-6-carbonyl)piperidin-4-yl]piperidin-3-yl]methyl]methanesulfonamide;molecular hydrogen
CID 160714751

Frequently Asked Questions

What is the IUPAC name of [4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-methoxypiperidin-1-yl]piperidin-1-yl]-(1,6-naphthyridin-2-yl)methanone;[4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-methoxypiperidin-1-yl]piperidin-1-yl]-quinolin-8-ylmethanone;N-[[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-1-[1-(quinoline-6-carbonyl)piperidin-4-yl]piperidin-3-yl]methyl]methanesulfonamide;1-[3-ethyl-5-(1-methyltetrazol-5-yl)phenyl]-3-[[1-[3-(4-fluorophenyl)propyl]piperidin-3-yl]methyl]urea;molecular hydrogen?
The IUPAC name of [4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-methoxypiperidin-1-yl]piperidin-1-yl]-(1,6-naphthyridin-2-yl)methanone;[4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-methoxypiperidin-1-yl]piperidin-1-yl]-quinolin-8-ylmethanone;N-[[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-1-[1-(quinoline-6-carbonyl)piperidin-4-yl]piperidin-3-yl]methyl]methanesulfonamide;1-[3-ethyl-5-(1-methyltetrazol-5-yl)phenyl]-3-[[1-[3-(4-fluorophenyl)propyl]piperidin-3-yl]methyl]urea;molecular hydrogen (CID 158211841) is [4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-methoxypiperidin-1-yl]piperidin-1-yl]-(1,6-naphthyridin-2-yl)methanone;[4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-methoxypiperidin-1-yl]piperidin-1-yl]-quinolin-8-ylmethanone;N-[[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-1-[1-(quinoline-6-carbonyl)piperidin-4-yl]piperidin-3-yl]methyl]methanesulfonamide;1-[3-ethyl-5-(1-methyltetrazol-5-yl)phenyl]-3-[[1-[3-(4-fluorophenyl)propyl]piperidin-3-yl]methyl]urea;molecular hydrogen.
What is the SMILES notation for [4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-methoxypiperidin-1-yl]piperidin-1-yl]-(1,6-naphthyridin-2-yl)methanone;[4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-methoxypiperidin-1-yl]piperidin-1-yl]-quinolin-8-ylmethanone;N-[[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-1-[1-(quinoline-6-carbonyl)piperidin-4-yl]piperidin-3-yl]methyl]methanesulfonamide;1-[3-ethyl-5-(1-methyltetrazol-5-yl)phenyl]-3-[[1-[3-(4-fluorophenyl)propyl]piperidin-3-yl]methyl]urea;molecular hydrogen?
The canonical SMILES for [4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-methoxypiperidin-1-yl]piperidin-1-yl]-(1,6-naphthyridin-2-yl)methanone;[4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-methoxypiperidin-1-yl]piperidin-1-yl]-quinolin-8-ylmethanone;N-[[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-1-[1-(quinoline-6-carbonyl)piperidin-4-yl]piperidin-3-yl]methyl]methanesulfonamide;1-[3-ethyl-5-(1-methyltetrazol-5-yl)phenyl]-3-[[1-[3-(4-fluorophenyl)propyl]piperidin-3-yl]methyl]urea;molecular hydrogen is CCc1cc(NC(=O)NCC2CCCN(CCCc3ccc(F)cc3)C2)cc(-c2nnnn2C)c1.CO[C@@H]1CN(C2CCN(C(=O)c3ccc4cnccc4n3)CC2)CC[C@@H]1Cc1ccc(Cl)c(Cl)c1.CO[C@@H]1CN(C2CCN(C(=O)c3cccc4cccnc34)CC2)CCC1Cc1ccc(Cl)c(Cl)c1.CS(=O)(=O)NC[C@@H]1CN(C2CCN(C(=O)c3ccc4ncccc4c3)CC2)CC[C@@H]1Cc1ccc(Cl)c(Cl)c1.[H][H].[H][H].[H][H].
What is the InChIKey of [4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-methoxypiperidin-1-yl]piperidin-1-yl]-(1,6-naphthyridin-2-yl)methanone;[4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-methoxypiperidin-1-yl]piperidin-1-yl]-quinolin-8-ylmethanone;N-[[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-1-[1-(quinoline-6-carbonyl)piperidin-4-yl]piperidin-3-yl]methyl]methanesulfonamide;1-[3-ethyl-5-(1-methyltetrazol-5-yl)phenyl]-3-[[1-[3-(4-fluorophenyl)propyl]piperidin-3-yl]methyl]urea;molecular hydrogen?
The InChIKey is GCEDJEDJJYABTC-OQALNGJASA-N. The full InChI is InChI=1S/C29H34Cl2N4O3S.C28H31Cl2N3O2.C27H30Cl2N4O2.C26H34FN7O.3H2/c1-39(37,38)33-18-24-19-35(12-8-21(24)15-20-4-6-26(30)27(31)16-20)25-9-13-34(14-10-25)29(36)23-5-7-28-22(17-23)3-2-11-32-28;1-35-26-18-33(13-9-21(26)16-19-7-8-24(29)25(30)17-19)22-10-14-32(15-11-22)28(34)23-6-2-4-20-5-3-12-31-27(20)23;1-35-26-17-33(11-7-19(26)14-18-2-4-22(28)23(29)15-18)21-8-12-32(13-9-21)27(34)25-5-3-20-16-30-10-6-24(20)31-25;1-3-19-14-22(25-30-31-32-33(25)2)16-24(15-19)29-26(35)28-17-21-7-5-13-34(18-21)12-4-6-20-8-10-23(27)11-9-20;;;/h2-7,11,16-17,21,24-25,33H,8-10,12-15,18-19H2,1H3;2-8,12,17,21-22,26H,9-11,13-16,18H2,1H3;2-6,10,15-16,19,21,26H,7-9,11-14,17H2,1H3;8-11,14-16,21H,3-7,12-13,17-18H2,1-2H3,(H2,28,29,35);3*1H/t21-,24-;21?,26-;19-,26-;;;;/m111..../s1.
What are the key properties of [4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-methoxypiperidin-1-yl]piperidin-1-yl]-(1,6-naphthyridin-2-yl)methanone;[4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-methoxypiperidin-1-yl]piperidin-1-yl]-quinolin-8-ylmethanone;N-[[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-1-[1-(quinoline-6-carbonyl)piperidin-4-yl]piperidin-3-yl]methyl]methanesulfonamide;1-[3-ethyl-5-(1-methyltetrazol-5-yl)phenyl]-3-[[1-[3-(4-fluorophenyl)propyl]piperidin-3-yl]methyl]urea;molecular hydrogen?
[4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-methoxypiperidin-1-yl]piperidin-1-yl]-(1,6-naphthyridin-2-yl)methanone;[4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-methoxypiperidin-1-yl]piperidin-1-yl]-quinolin-8-ylmethanone;N-[[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-1-[1-(quinoline-6-carbonyl)piperidin-4-yl]piperidin-3-yl]methyl]methanesulfonamide;1-[3-ethyl-5-(1-methyltetrazol-5-yl)phenyl]-3-[[1-[3-(4-fluorophenyl)propyl]piperidin-3-yl]methyl]urea;molecular hydrogen has a molecular weight of 2101.19 g/mol, XLogP of 20.51, 26 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-methoxypiperidin-1-yl]piperidin-1-yl]-(1,6-naphthyridin-2-yl)methanone;[4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-methoxypiperidin-1-yl]piperidin-1-yl]-quinolin-8-ylmethanone;N-[[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-1-[1-(quinoline-6-carbonyl)piperidin-4-yl]piperidin-3-yl]methyl]methanesulfonamide;1-[3-ethyl-5-(1-methyltetrazol-5-yl)phenyl]-3-[[1-[3-(4-fluorophenyl)propyl]piperidin-3-yl]methyl]urea;molecular hydrogen is sourced from PubChem (CID 158211841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).