(6S,9R)-9-cyclohexa-1,3-dien-1-yl-6,9-diethyl-4,4a,5,6,7,8a-hexahydrobenzo[f][1,3]benzothiazol-8-one;(6S,9R)-9-cyclohexa-1,3-dien-1-yl-9-ethyl-6-propan-2-yl-4,4a,5,6,7,8a-hexahydrobenzo[f][1,3]benzothiazol-8-one;(9S)-9-ethyl-6-(2-methylpropyl)-9-phenyl-4,5,6,7-tetrahydrobenzo[f][1,3]benzothiazol-8-one;(6R,9S)-9-ethyl-9-phenyl-6-propan-2-yl-4,5,6,7-tetrahydrobenzo[f][1,3]benzothiazol-8-one;(9S)-9-ethyl-9-phenyl-6-propyl-4,5,6,7-tetrahydrobenzo[f][1,3]benzothiazol-8-one;(9S)-9-ethyl-9-phenyl-4,5,6,7-tetrahydrobenzo[f][1,3]benzothiazol-8-one

C129H152N6O6S6 — CID 165087313

IUPAC(6S,9R)-9-cyclohexa-1,3-dien-1-yl-6,9-diethyl-4,4a,5,6,7,8a-hexahydrobenzo[f][1,3]benzothiazol-8-one;(6S,9R)-9-cyclohexa-1,3-dien-1-yl-9-ethyl-6-propan-2-yl-4,4a,5,6,7,8a-hexahydrobenzo[f][1,3]benzothiazol-8-one;(9S)-9-ethyl-6-(2-methylpropyl)-9-phenyl-4,5,6,7-tetrahydrobenzo[f][1,3]benzothiazol-8-one;(6R,9S)-9-ethyl-9-phenyl-6-propan-2-yl-4,5,6,7-tetrahydrobenzo[f][1,3]benzothiazol-8-one;(9S)-9-ethyl-9-phenyl-6-propyl-4,5,6,7-tetrahydrobenzo[f][1,3]benzothiazol-8-one;(9S)-9-ethyl-9-phenyl-4,5,6,7-tetrahydrobenzo[f][1,3]benzothiazol-8-one
SMILESCCCC1CC(=O)C2=C(Cc3ncsc3[C@@]2(CC)c2ccccc2)C1.CC[C@@H]1CC(=O)C2C(Cc3ncsc3[C@@]2(CC)C2=CC=CCC2)C1.CC[C@@]1(C2=CC=CCC2)c2scnc2CC2C[C@H](C(C)C)CC(=O)C21.CC[C@]1(c2ccccc2)C2=C(CCCC2=O)Cc2ncsc21.CC[C@]1(c2ccccc2)C2=C(Cc3ncsc31)CC(CC(C)C)CC2=O.CC[C@]1(c2ccccc2)C2=C(Cc3ncsc31)C[C@@H](C(C)C)CC2=O
InChIInChI=1S/C23H27NOS.C22H29NOS.2C22H25NOS.C21H27NOS.C19H19NOS/c1-4-23(18-8-6-5-7-9-18)21-17(13-19-22(23)26-14-24-19)11-16(10-15(2)3)12-20(21)25;2*1-4-22(17-8-6-5-7-9-17)20-16(11-18-21(22)25-13-23-18)10-15(14(2)3)12-19(20)24;1-3-8-15-11-16-13-18-21(25-14-23-18)22(4-2,20(16)19(24)12-15)17-9-6-5-7-10-17;1-3-14-10-15-12-17-20(24-13-22-17)21(4-2,19(15)18(23)11-14)16-8-6-5-7-9-16;1-2-19(14-8-4-3-5-9-14)17-13(7-6-10-16(17)21)11-15-18(19)22-12-20-15/h5-9,14-16H,4,10-13H2,1-3H3;5-6,8,13-16,20H,4,7,9-12H2,1-3H3;5-9,13-15H,4,10-12H2,1-3H3;5-7,9-10,14-15H,3-4,8,11-13H2,1-2H3;5-6,8,13-15,19H,3-4,7,9-12H2,1-2H3;3-5,8-9,12H,2,6-7,10-11H2,1H3/t16?,23-;15-,16?,20?,22-;15-,22+;15?,22-;14-,15?,19?,21-;19-/m001000/s1
InChIKeyWCNODWUBVPUURW-HUWOTMKISA-N
MW2075.07 g/mol
LogP31.70
Rot. Bonds19

About (6S,9R)-9-cyclohexa-1,3-dien-1-yl-6,9-diethyl-4,4a,5,6,7,8a-hexahydrobenzo[f][1,3]benzothiazol-8-one;(6S,9R)-9-cyclohexa-1,3-dien-1-yl-9-ethyl-6-propan-2-yl-4,4a,5,6,7,8a-hexahydrobenzo[f][1,3]benzothiazol-8-one;(9S)-9-ethyl-6-(2-methylpropyl)-9-phenyl-4,5,6,7-tetrahydrobenzo[f][1,3]benzothiazol-8-one;(6R,9S)-9-ethyl-9-phenyl-6-propan-2-yl-4,5,6,7-tetrahydrobenzo[f][1,3]benzothiazol-8-one;(9S)-9-ethyl-9-phenyl-6-propyl-4,5,6,7-tetrahydrobenzo[f][1,3]benzothiazol-8-one;(9S)-9-ethyl-9-phenyl-4,5,6,7-tetrahydrobenzo[f][1,3]benzothiazol-8-one

(6S,9R)-9-cyclohexa-1,3-dien-1-yl-6,9-diethyl-4,4a,5,6,7,8a-hexahydrobenzo[f][1,3]benzothiazol-8-one;(6S,9R)-9-cyclohexa-1,3-dien-1-yl-9-ethyl-6-propan-2-yl-4,4a,5,6,7,8a-hexahydrobenzo[f][1,3]benzothiazol-8-one;(9S)-9-ethyl-6-(2-methylpropyl)-9-phenyl-4,5,6,7-tetrahydrobenzo[f][1,3]benzothiazol-8-one;(6R,9S)-9-ethyl-9-phenyl-6-propan-2-yl-4,5,6,7-tetrahydrobenzo[f][1,3]benzothiazol-8-one;(9S)-9-ethyl-9-phenyl-6-propyl-4,5,6,7-tetrahydrobenzo[f][1,3]benzothiazol-8-one;(9S)-9-ethyl-9-phenyl-4,5,6,7-tetrahydrobenzo[f][1,3]benzothiazol-8-one (PubChem CID 165087313) has the molecular formula C129H152N6O6S6 and a molecular weight of 2075.07 g/mol. Its IUPAC name is (6S,9R)-9-cyclohexa-1,3-dien-1-yl-6,9-diethyl-4,4a,5,6,7,8a-hexahydrobenzo[f][1,3]benzothiazol-8-one;(6S,9R)-9-cyclohexa-1,3-dien-1-yl-9-ethyl-6-propan-2-yl-4,4a,5,6,7,8a-hexahydrobenzo[f][1,3]benzothiazol-8-one;(9S)-9-ethyl-6-(2-methylpropyl)-9-phenyl-4,5,6,7-tetrahydrobenzo[f][1,3]benzothiazol-8-one;(6R,9S)-9-ethyl-9-phenyl-6-propan-2-yl-4,5,6,7-tetrahydrobenzo[f][1,3]benzothiazol-8-one;(9S)-9-ethyl-9-phenyl-6-propyl-4,5,6,7-tetrahydrobenzo[f][1,3]benzothiazol-8-one;(9S)-9-ethyl-9-phenyl-4,5,6,7-tetrahydrobenzo[f][1,3]benzothiazol-8-one.

Molecular Properties

Compound Name(6S,9R)-9-cyclohexa-1,3-dien-1-yl-6,9-diethyl-4,4a,5,6,7,8a-hexahydrobenzo[f][1,3]benzothiazol-8-one;(6S,9R)-9-cyclohexa-1,3-dien-1-yl-9-ethyl-6-propan-2-yl-4,4a,5,6,7,8a-hexahydrobenzo[f][1,3]benzothiazol-8-one;(9S)-9-ethyl-6-(2-methylpropyl)-9-phenyl-4,5,6,7-tetrahydrobenzo[f][1,3]benzothiazol-8-one;(6R,9S)-9-ethyl-9-phenyl-6-propan-2-yl-4,5,6,7-tetrahydrobenzo[f][1,3]benzothiazol-8-one;(9S)-9-ethyl-9-phenyl-6-propyl-4,5,6,7-tetrahydrobenzo[f][1,3]benzothiazol-8-one;(9S)-9-ethyl-9-phenyl-4,5,6,7-tetrahydrobenzo[f][1,3]benzothiazol-8-one
PubChem CID165087313
Molecular FormulaC129H152N6O6S6
Molecular Weight2075.07 g/mol
Exact Mass2073.01
IUPAC Name(6S,9R)-9-cyclohexa-1,3-dien-1-yl-6,9-diethyl-4,4a,5,6,7,8a-hexahydrobenzo[f][1,3]benzothiazol-8-one;(6S,9R)-9-cyclohexa-1,3-dien-1-yl-9-ethyl-6-propan-2-yl-4,4a,5,6,7,8a-hexahydrobenzo[f][1,3]benzothiazol-8-one;(9S)-9-ethyl-6-(2-methylpropyl)-9-phenyl-4,5,6,7-tetrahydrobenzo[f][1,3]benzothiazol-8-one;(6R,9S)-9-ethyl-9-phenyl-6-propan-2-yl-4,5,6,7-tetrahydrobenzo[f][1,3]benzothiazol-8-one;(9S)-9-ethyl-9-phenyl-6-propyl-4,5,6,7-tetrahydrobenzo[f][1,3]benzothiazol-8-one;(9S)-9-ethyl-9-phenyl-4,5,6,7-tetrahydrobenzo[f][1,3]benzothiazol-8-one
SMILESCCCC1CC(=O)C2=C(Cc3ncsc3[C@@]2(CC)c2ccccc2)C1.CC[C@@H]1CC(=O)C2C(Cc3ncsc3[C@@]2(CC)C2=CC=CCC2)C1.CC[C@@]1(C2=CC=CCC2)c2scnc2CC2C[C@H](C(C)C)CC(=O)C21.CC[C@]1(c2ccccc2)C2=C(CCCC2=O)Cc2ncsc21.CC[C@]1(c2ccccc2)C2=C(Cc3ncsc31)CC(CC(C)C)CC2=O.CC[C@]1(c2ccccc2)C2=C(Cc3ncsc31)C[C@@H](C(C)C)CC2=O
InChIInChI=1S/C23H27NOS.C22H29NOS.2C22H25NOS.C21H27NOS.C19H19NOS/c1-4-23(18-8-6-5-7-9-18)21-17(13-19-22(23)26-14-24-19)11-16(10-15(2)3)12-20(21)25;2*1-4-22(17-8-6-5-7-9-17)20-16(11-18-21(22)25-13-23-18)10-15(14(2)3)12-19(20)24;1-3-8-15-11-16-13-18-21(25-14-23-18)22(4-2,20(16)19(24)12-15)17-9-6-5-7-10-17;1-3-14-10-15-12-17-20(24-13-22-17)21(4-2,19(15)18(23)11-14)16-8-6-5-7-9-16;1-2-19(14-8-4-3-5-9-14)17-13(7-6-10-16(17)21)11-15-18(19)22-12-20-15/h5-9,14-16H,4,10-13H2,1-3H3;5-6,8,13-16,20H,4,7,9-12H2,1-3H3;5-9,13-15H,4,10-12H2,1-3H3;5-7,9-10,14-15H,3-4,8,11-13H2,1-2H3;5-6,8,13-15,19H,3-4,7,9-12H2,1-2H3;3-5,8-9,12H,2,6-7,10-11H2,1H3/t16?,23-;15-,16?,20?,22-;15-,22+;15?,22-;14-,15?,19?,21-;19-/m001000/s1
InChIKeyWCNODWUBVPUURW-HUWOTMKISA-N
XLogP31.70
TPSA179.76 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds19
Heavy Atoms147
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002075.07
LogP ≤ 531.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Analyze (6S,9R)-9-cyclohexa-1,3-dien-1-yl-6,9-diethyl-4,4a,5,6,7,8a-hexahydrobenzo[f][1,3]benzothiazol-8-one;(6S,9R)-9-cyclohexa-1,3-dien-1-yl-9-ethyl-6-propan-2-yl-4,4a,5,6,7,8a-hexahydrobenzo[f][1,3]benzothiazol-8-one;(9S)-9-ethyl-6-(2-methylpropyl)-9-phenyl-4,5,6,7-tetrahydrobenzo[f][1,3]benzothiazol-8-one;(6R,9S)-9-ethyl-9-phenyl-6-propan-2-yl-4,5,6,7-tetrahydrobenzo[f][1,3]benzothiazol-8-one;(9S)-9-ethyl-9-phenyl-6-propyl-4,5,6,7-tetrahydrobenzo[f][1,3]benzothiazol-8-one;(9S)-9-ethyl-9-phenyl-4,5,6,7-tetrahydrobenzo[f][1,3]benzothiazol-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S,9R)-9-cyclohexa-1,3-dien-1-yl-6,9-diethyl-4,4a,5,6,7,8a-hexahydrobenzo[f][1,3]benzothiazol-8-one;(6S,9R)-9-cyclohexa-1,3-dien-1-yl-9-ethyl-6-propan-2-yl-4,4a,5,6,7,8a-hexahydrobenzo[f][1,3]benzothiazol-8-one;(9S)-9-ethyl-6-(2-methylpropyl)-9-phenyl-4,5,6,7-tetrahydrobenzo[f][1,3]benzothiazol-8-one;(6R,9S)-9-ethyl-9-phenyl-6-propan-2-yl-4,5,6,7-tetrahydrobenzo[f][1,3]benzothiazol-8-one;(9S)-9-ethyl-9-phenyl-6-propyl-4,5,6,7-tetrahydrobenzo[f][1,3]benzothiazol-8-one;(9S)-9-ethyl-9-phenyl-4,5,6,7-tetrahydrobenzo[f][1,3]benzothiazol-8-one?
The IUPAC name of (6S,9R)-9-cyclohexa-1,3-dien-1-yl-6,9-diethyl-4,4a,5,6,7,8a-hexahydrobenzo[f][1,3]benzothiazol-8-one;(6S,9R)-9-cyclohexa-1,3-dien-1-yl-9-ethyl-6-propan-2-yl-4,4a,5,6,7,8a-hexahydrobenzo[f][1,3]benzothiazol-8-one;(9S)-9-ethyl-6-(2-methylpropyl)-9-phenyl-4,5,6,7-tetrahydrobenzo[f][1,3]benzothiazol-8-one;(6R,9S)-9-ethyl-9-phenyl-6-propan-2-yl-4,5,6,7-tetrahydrobenzo[f][1,3]benzothiazol-8-one;(9S)-9-ethyl-9-phenyl-6-propyl-4,5,6,7-tetrahydrobenzo[f][1,3]benzothiazol-8-one;(9S)-9-ethyl-9-phenyl-4,5,6,7-tetrahydrobenzo[f][1,3]benzothiazol-8-one (CID 165087313) is (6S,9R)-9-cyclohexa-1,3-dien-1-yl-6,9-diethyl-4,4a,5,6,7,8a-hexahydrobenzo[f][1,3]benzothiazol-8-one;(6S,9R)-9-cyclohexa-1,3-dien-1-yl-9-ethyl-6-propan-2-yl-4,4a,5,6,7,8a-hexahydrobenzo[f][1,3]benzothiazol-8-one;(9S)-9-ethyl-6-(2-methylpropyl)-9-phenyl-4,5,6,7-tetrahydrobenzo[f][1,3]benzothiazol-8-one;(6R,9S)-9-ethyl-9-phenyl-6-propan-2-yl-4,5,6,7-tetrahydrobenzo[f][1,3]benzothiazol-8-one;(9S)-9-ethyl-9-phenyl-6-propyl-4,5,6,7-tetrahydrobenzo[f][1,3]benzothiazol-8-one;(9S)-9-ethyl-9-phenyl-4,5,6,7-tetrahydrobenzo[f][1,3]benzothiazol-8-one.
What is the SMILES notation for (6S,9R)-9-cyclohexa-1,3-dien-1-yl-6,9-diethyl-4,4a,5,6,7,8a-hexahydrobenzo[f][1,3]benzothiazol-8-one;(6S,9R)-9-cyclohexa-1,3-dien-1-yl-9-ethyl-6-propan-2-yl-4,4a,5,6,7,8a-hexahydrobenzo[f][1,3]benzothiazol-8-one;(9S)-9-ethyl-6-(2-methylpropyl)-9-phenyl-4,5,6,7-tetrahydrobenzo[f][1,3]benzothiazol-8-one;(6R,9S)-9-ethyl-9-phenyl-6-propan-2-yl-4,5,6,7-tetrahydrobenzo[f][1,3]benzothiazol-8-one;(9S)-9-ethyl-9-phenyl-6-propyl-4,5,6,7-tetrahydrobenzo[f][1,3]benzothiazol-8-one;(9S)-9-ethyl-9-phenyl-4,5,6,7-tetrahydrobenzo[f][1,3]benzothiazol-8-one?
The canonical SMILES for (6S,9R)-9-cyclohexa-1,3-dien-1-yl-6,9-diethyl-4,4a,5,6,7,8a-hexahydrobenzo[f][1,3]benzothiazol-8-one;(6S,9R)-9-cyclohexa-1,3-dien-1-yl-9-ethyl-6-propan-2-yl-4,4a,5,6,7,8a-hexahydrobenzo[f][1,3]benzothiazol-8-one;(9S)-9-ethyl-6-(2-methylpropyl)-9-phenyl-4,5,6,7-tetrahydrobenzo[f][1,3]benzothiazol-8-one;(6R,9S)-9-ethyl-9-phenyl-6-propan-2-yl-4,5,6,7-tetrahydrobenzo[f][1,3]benzothiazol-8-one;(9S)-9-ethyl-9-phenyl-6-propyl-4,5,6,7-tetrahydrobenzo[f][1,3]benzothiazol-8-one;(9S)-9-ethyl-9-phenyl-4,5,6,7-tetrahydrobenzo[f][1,3]benzothiazol-8-one is CCCC1CC(=O)C2=C(Cc3ncsc3[C@@]2(CC)c2ccccc2)C1.CC[C@@H]1CC(=O)C2C(Cc3ncsc3[C@@]2(CC)C2=CC=CCC2)C1.CC[C@@]1(C2=CC=CCC2)c2scnc2CC2C[C@H](C(C)C)CC(=O)C21.CC[C@]1(c2ccccc2)C2=C(CCCC2=O)Cc2ncsc21.CC[C@]1(c2ccccc2)C2=C(Cc3ncsc31)CC(CC(C)C)CC2=O.CC[C@]1(c2ccccc2)C2=C(Cc3ncsc31)C[C@@H](C(C)C)CC2=O.
What is the InChIKey of (6S,9R)-9-cyclohexa-1,3-dien-1-yl-6,9-diethyl-4,4a,5,6,7,8a-hexahydrobenzo[f][1,3]benzothiazol-8-one;(6S,9R)-9-cyclohexa-1,3-dien-1-yl-9-ethyl-6-propan-2-yl-4,4a,5,6,7,8a-hexahydrobenzo[f][1,3]benzothiazol-8-one;(9S)-9-ethyl-6-(2-methylpropyl)-9-phenyl-4,5,6,7-tetrahydrobenzo[f][1,3]benzothiazol-8-one;(6R,9S)-9-ethyl-9-phenyl-6-propan-2-yl-4,5,6,7-tetrahydrobenzo[f][1,3]benzothiazol-8-one;(9S)-9-ethyl-9-phenyl-6-propyl-4,5,6,7-tetrahydrobenzo[f][1,3]benzothiazol-8-one;(9S)-9-ethyl-9-phenyl-4,5,6,7-tetrahydrobenzo[f][1,3]benzothiazol-8-one?
The InChIKey is WCNODWUBVPUURW-HUWOTMKISA-N. The full InChI is InChI=1S/C23H27NOS.C22H29NOS.2C22H25NOS.C21H27NOS.C19H19NOS/c1-4-23(18-8-6-5-7-9-18)21-17(13-19-22(23)26-14-24-19)11-16(10-15(2)3)12-20(21)25;2*1-4-22(17-8-6-5-7-9-17)20-16(11-18-21(22)25-13-23-18)10-15(14(2)3)12-19(20)24;1-3-8-15-11-16-13-18-21(25-14-23-18)22(4-2,20(16)19(24)12-15)17-9-6-5-7-10-17;1-3-14-10-15-12-17-20(24-13-22-17)21(4-2,19(15)18(23)11-14)16-8-6-5-7-9-16;1-2-19(14-8-4-3-5-9-14)17-13(7-6-10-16(17)21)11-15-18(19)22-12-20-15/h5-9,14-16H,4,10-13H2,1-3H3;5-6,8,13-16,20H,4,7,9-12H2,1-3H3;5-9,13-15H,4,10-12H2,1-3H3;5-7,9-10,14-15H,3-4,8,11-13H2,1-2H3;5-6,8,13-15,19H,3-4,7,9-12H2,1-2H3;3-5,8-9,12H,2,6-7,10-11H2,1H3/t16?,23-;15-,16?,20?,22-;15-,22+;15?,22-;14-,15?,19?,21-;19-/m001000/s1.
What are the key properties of (6S,9R)-9-cyclohexa-1,3-dien-1-yl-6,9-diethyl-4,4a,5,6,7,8a-hexahydrobenzo[f][1,3]benzothiazol-8-one;(6S,9R)-9-cyclohexa-1,3-dien-1-yl-9-ethyl-6-propan-2-yl-4,4a,5,6,7,8a-hexahydrobenzo[f][1,3]benzothiazol-8-one;(9S)-9-ethyl-6-(2-methylpropyl)-9-phenyl-4,5,6,7-tetrahydrobenzo[f][1,3]benzothiazol-8-one;(6R,9S)-9-ethyl-9-phenyl-6-propan-2-yl-4,5,6,7-tetrahydrobenzo[f][1,3]benzothiazol-8-one;(9S)-9-ethyl-9-phenyl-6-propyl-4,5,6,7-tetrahydrobenzo[f][1,3]benzothiazol-8-one;(9S)-9-ethyl-9-phenyl-4,5,6,7-tetrahydrobenzo[f][1,3]benzothiazol-8-one?
(6S,9R)-9-cyclohexa-1,3-dien-1-yl-6,9-diethyl-4,4a,5,6,7,8a-hexahydrobenzo[f][1,3]benzothiazol-8-one;(6S,9R)-9-cyclohexa-1,3-dien-1-yl-9-ethyl-6-propan-2-yl-4,4a,5,6,7,8a-hexahydrobenzo[f][1,3]benzothiazol-8-one;(9S)-9-ethyl-6-(2-methylpropyl)-9-phenyl-4,5,6,7-tetrahydrobenzo[f][1,3]benzothiazol-8-one;(6R,9S)-9-ethyl-9-phenyl-6-propan-2-yl-4,5,6,7-tetrahydrobenzo[f][1,3]benzothiazol-8-one;(9S)-9-ethyl-9-phenyl-6-propyl-4,5,6,7-tetrahydrobenzo[f][1,3]benzothiazol-8-one;(9S)-9-ethyl-9-phenyl-4,5,6,7-tetrahydrobenzo[f][1,3]benzothiazol-8-one has a molecular weight of 2075.07 g/mol, XLogP of 31.70, 19 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,9R)-9-cyclohexa-1,3-dien-1-yl-6,9-diethyl-4,4a,5,6,7,8a-hexahydrobenzo[f][1,3]benzothiazol-8-one;(6S,9R)-9-cyclohexa-1,3-dien-1-yl-9-ethyl-6-propan-2-yl-4,4a,5,6,7,8a-hexahydrobenzo[f][1,3]benzothiazol-8-one;(9S)-9-ethyl-6-(2-methylpropyl)-9-phenyl-4,5,6,7-tetrahydrobenzo[f][1,3]benzothiazol-8-one;(6R,9S)-9-ethyl-9-phenyl-6-propan-2-yl-4,5,6,7-tetrahydrobenzo[f][1,3]benzothiazol-8-one;(9S)-9-ethyl-9-phenyl-6-propyl-4,5,6,7-tetrahydrobenzo[f][1,3]benzothiazol-8-one;(9S)-9-ethyl-9-phenyl-4,5,6,7-tetrahydrobenzo[f][1,3]benzothiazol-8-one is sourced from PubChem (CID 165087313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).