[(E)-[18-ethyl-14-(2-methylbenzoyl)-8-oxo-18-azatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),2,9,12(17),13,15-hexaen-7-ylidene]amino] acetate;[(E)-[12-ethyl-16-(2-methylbenzoyl)-7-oxo-12-azatetracyclo[9.7.0.02,8.013,18]octadeca-1(11),2(8),9,13(18),14,16-hexaen-6-ylidene]amino] formate;[(E)-[9-ethyl-6-(2-methylbenzoyl)-3-oxo-1H-cyclopenta[b]carbazol-2-ylidene]amino] acetate;[(E)-[5-ethyl-2-(2-methylbenzoyl)-10-oxo-7,8-dihydrobenzo[b]carbazol-9-ylidene]amino] acetate;[(Z)-[6-(2-methoxyethyl)-9-(2-methylbenzoyl)-3-oxofuro[3,2-c]carbazol-2-ylidene]amino] acetate

C139H118N10O22 — CID 172932338

IUPAC[(E)-[18-ethyl-14-(2-methylbenzoyl)-8-oxo-18-azatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),2,9,12(17),13,15-hexaen-7-ylidene]amino] acetate;[(E)-[12-ethyl-16-(2-methylbenzoyl)-7-oxo-12-azatetracyclo[9.7.0.02,8.013,18]octadeca-1(11),2(8),9,13(18),14,16-hexaen-6-ylidene]amino] formate;[(E)-[9-ethyl-6-(2-methylbenzoyl)-3-oxo-1H-cyclopenta[b]carbazol-2-ylidene]amino] acetate;[(E)-[5-ethyl-2-(2-methylbenzoyl)-10-oxo-7,8-dihydrobenzo[b]carbazol-9-ylidene]amino] acetate;[(Z)-[6-(2-methoxyethyl)-9-(2-methylbenzoyl)-3-oxofuro[3,2-c]carbazol-2-ylidene]amino] acetate
SMILESCCn1c2ccc(C(=O)c3ccccc3C)cc2c2c3c(ccc21)C(=O)/C(=N/OC=O)CCC3.CCn1c2ccc(C(=O)c3ccccc3C)cc2c2cc3c(cc21)C/C(=N\OC(C)=O)C3=O.CCn1c2ccc(C(=O)c3ccccc3C)cc2c2cc3c(cc21)CC/C(=N\OC(C)=O)C3=O.CCn1c2ccc(C(=O)c3ccccc3C)cc2c2cc3c(cc21)CCC/C(=N\OC(C)=O)C3=O.COCCn1c2ccc(C(=O)c3ccccc3C)cc2c2c3c(ccc21)C(=O)/C(=N/OC(C)=O)O3
InChIInChI=1S/C29H26N2O4.2C28H24N2O4.C27H22N2O6.C27H22N2O4/c1-4-31-26-13-12-20(28(33)21-10-6-5-8-17(21)2)14-23(26)24-16-22-19(15-27(24)31)9-7-11-25(29(22)34)30-35-18(3)32;1-4-30-25-12-10-19(27(32)20-8-6-5-7-16(20)2)13-22(25)23-15-21-18(14-26(23)30)9-11-24(28(21)33)29-34-17(3)31;1-3-30-24-13-11-18(27(32)19-8-5-4-7-17(19)2)15-22(24)26-20-9-6-10-23(29-34-16-31)28(33)21(20)12-14-25(26)30;1-15-6-4-5-7-18(15)24(31)17-8-10-21-20(14-17)23-22(29(21)12-13-33-3)11-9-19-25(32)27(34-26(19)23)28-35-16(2)30;1-4-29-24-10-9-17(26(31)19-8-6-5-7-15(19)2)11-21(24)22-14-20-18(13-25(22)29)12-23(27(20)32)28-33-16(3)30/h5-6,8,10,12-16H,4,7,9,11H2,1-3H3;5-8,10,12-15H,4,9,11H2,1-3H3;4-5,7-8,11-16H,3,6,9-10H2,1-2H3;4-11,14H,12-13H2,1-3H3;5-11,13-14H,4,12H2,1-3H3/b30-25+;29-24+;29-23+;28-27-;28-23+
InChIKeyJRKLKCPYKQFLAM-MWSDUJLUSA-N
MW2280.52 g/mol
LogP26.04
Rot. Bonds23

About [(E)-[18-ethyl-14-(2-methylbenzoyl)-8-oxo-18-azatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),2,9,12(17),13,15-hexaen-7-ylidene]amino] acetate;[(E)-[12-ethyl-16-(2-methylbenzoyl)-7-oxo-12-azatetracyclo[9.7.0.02,8.013,18]octadeca-1(11),2(8),9,13(18),14,16-hexaen-6-ylidene]amino] formate;[(E)-[9-ethyl-6-(2-methylbenzoyl)-3-oxo-1H-cyclopenta[b]carbazol-2-ylidene]amino] acetate;[(E)-[5-ethyl-2-(2-methylbenzoyl)-10-oxo-7,8-dihydrobenzo[b]carbazol-9-ylidene]amino] acetate;[(Z)-[6-(2-methoxyethyl)-9-(2-methylbenzoyl)-3-oxofuro[3,2-c]carbazol-2-ylidene]amino] acetate

[(E)-[18-ethyl-14-(2-methylbenzoyl)-8-oxo-18-azatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),2,9,12(17),13,15-hexaen-7-ylidene]amino] acetate;[(E)-[12-ethyl-16-(2-methylbenzoyl)-7-oxo-12-azatetracyclo[9.7.0.02,8.013,18]octadeca-1(11),2(8),9,13(18),14,16-hexaen-6-ylidene]amino] formate;[(E)-[9-ethyl-6-(2-methylbenzoyl)-3-oxo-1H-cyclopenta[b]carbazol-2-ylidene]amino] acetate;[(E)-[5-ethyl-2-(2-methylbenzoyl)-10-oxo-7,8-dihydrobenzo[b]carbazol-9-ylidene]amino] acetate;[(Z)-[6-(2-methoxyethyl)-9-(2-methylbenzoyl)-3-oxofuro[3,2-c]carbazol-2-ylidene]amino] acetate (PubChem CID 172932338) has the molecular formula C139H118N10O22 and a molecular weight of 2280.52 g/mol. Its IUPAC name is [(E)-[18-ethyl-14-(2-methylbenzoyl)-8-oxo-18-azatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),2,9,12(17),13,15-hexaen-7-ylidene]amino] acetate;[(E)-[12-ethyl-16-(2-methylbenzoyl)-7-oxo-12-azatetracyclo[9.7.0.02,8.013,18]octadeca-1(11),2(8),9,13(18),14,16-hexaen-6-ylidene]amino] formate;[(E)-[9-ethyl-6-(2-methylbenzoyl)-3-oxo-1H-cyclopenta[b]carbazol-2-ylidene]amino] acetate;[(E)-[5-ethyl-2-(2-methylbenzoyl)-10-oxo-7,8-dihydrobenzo[b]carbazol-9-ylidene]amino] acetate;[(Z)-[6-(2-methoxyethyl)-9-(2-methylbenzoyl)-3-oxofuro[3,2-c]carbazol-2-ylidene]amino] acetate.

Molecular Properties

Compound Name[(E)-[18-ethyl-14-(2-methylbenzoyl)-8-oxo-18-azatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),2,9,12(17),13,15-hexaen-7-ylidene]amino] acetate;[(E)-[12-ethyl-16-(2-methylbenzoyl)-7-oxo-12-azatetracyclo[9.7.0.02,8.013,18]octadeca-1(11),2(8),9,13(18),14,16-hexaen-6-ylidene]amino] formate;[(E)-[9-ethyl-6-(2-methylbenzoyl)-3-oxo-1H-cyclopenta[b]carbazol-2-ylidene]amino] acetate;[(E)-[5-ethyl-2-(2-methylbenzoyl)-10-oxo-7,8-dihydrobenzo[b]carbazol-9-ylidene]amino] acetate;[(Z)-[6-(2-methoxyethyl)-9-(2-methylbenzoyl)-3-oxofuro[3,2-c]carbazol-2-ylidene]amino] acetate
PubChem CID172932338
Molecular FormulaC139H118N10O22
Molecular Weight2280.52 g/mol
Exact Mass2278.84
IUPAC Name[(E)-[18-ethyl-14-(2-methylbenzoyl)-8-oxo-18-azatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),2,9,12(17),13,15-hexaen-7-ylidene]amino] acetate;[(E)-[12-ethyl-16-(2-methylbenzoyl)-7-oxo-12-azatetracyclo[9.7.0.02,8.013,18]octadeca-1(11),2(8),9,13(18),14,16-hexaen-6-ylidene]amino] formate;[(E)-[9-ethyl-6-(2-methylbenzoyl)-3-oxo-1H-cyclopenta[b]carbazol-2-ylidene]amino] acetate;[(E)-[5-ethyl-2-(2-methylbenzoyl)-10-oxo-7,8-dihydrobenzo[b]carbazol-9-ylidene]amino] acetate;[(Z)-[6-(2-methoxyethyl)-9-(2-methylbenzoyl)-3-oxofuro[3,2-c]carbazol-2-ylidene]amino] acetate
SMILESCCn1c2ccc(C(=O)c3ccccc3C)cc2c2c3c(ccc21)C(=O)/C(=N/OC=O)CCC3.CCn1c2ccc(C(=O)c3ccccc3C)cc2c2cc3c(cc21)C/C(=N\OC(C)=O)C3=O.CCn1c2ccc(C(=O)c3ccccc3C)cc2c2cc3c(cc21)CC/C(=N\OC(C)=O)C3=O.CCn1c2ccc(C(=O)c3ccccc3C)cc2c2cc3c(cc21)CCC/C(=N\OC(C)=O)C3=O.COCCn1c2ccc(C(=O)c3ccccc3C)cc2c2c3c(ccc21)C(=O)/C(=N/OC(C)=O)O3
InChIInChI=1S/C29H26N2O4.2C28H24N2O4.C27H22N2O6.C27H22N2O4/c1-4-31-26-13-12-20(28(33)21-10-6-5-8-17(21)2)14-23(26)24-16-22-19(15-27(24)31)9-7-11-25(29(22)34)30-35-18(3)32;1-4-30-25-12-10-19(27(32)20-8-6-5-7-16(20)2)13-22(25)23-15-21-18(14-26(23)30)9-11-24(28(21)33)29-34-17(3)31;1-3-30-24-13-11-18(27(32)19-8-5-4-7-17(19)2)15-22(24)26-20-9-6-10-23(29-34-16-31)28(33)21(20)12-14-25(26)30;1-15-6-4-5-7-18(15)24(31)17-8-10-21-20(14-17)23-22(29(21)12-13-33-3)11-9-19-25(32)27(34-26(19)23)28-35-16(2)30;1-4-29-24-10-9-17(26(31)19-8-6-5-7-15(19)2)11-21(24)22-14-20-18(13-25(22)29)12-23(27(20)32)28-33-16(3)30/h5-6,8,10,12-16H,4,7,9,11H2,1-3H3;5-8,10,12-15H,4,9,11H2,1-3H3;4-5,7-8,11-16H,3,6,9-10H2,1-2H3;4-11,14H,12-13H2,1-3H3;5-11,13-14H,4,12H2,1-3H3/b30-25+;29-24+;29-23+;28-27-;28-23+
InChIKeyJRKLKCPYKQFLAM-MWSDUJLUSA-N
XLogP26.04
TPSA407.11 Ų
H-Bond Donors
H-Bond Acceptors32
Rotatable Bonds23
Heavy Atoms171
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002280.52
LogP ≤ 526.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(E)-[18-ethyl-14-(2-methylbenzoyl)-8-oxo-18-azatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),2,9,12(17),13,15-hexaen-7-ylidene]amino] acetate;[(E)-[12-ethyl-16-(2-methylbenzoyl)-7-oxo-12-azatetracyclo[9.7.0.02,8.013,18]octadeca-1(11),2(8),9,13(18),14,16-hexaen-6-ylidene]amino] formate;[(E)-[9-ethyl-6-(2-methylbenzoyl)-3-oxo-1H-cyclopenta[b]carbazol-2-ylidene]amino] acetate;[(E)-[5-ethyl-2-(2-methylbenzoyl)-10-oxo-7,8-dihydrobenzo[b]carbazol-9-ylidene]amino] acetate;[(Z)-[6-(2-methoxyethyl)-9-(2-methylbenzoyl)-3-oxofuro[3,2-c]carbazol-2-ylidene]amino] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(E)-[18-ethyl-14-(2-methylbenzoyl)-8-oxo-18-azatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),2,9,12(17),13,15-hexaen-7-ylidene]amino] acetate;[(E)-[12-ethyl-16-(2-methylbenzoyl)-7-oxo-12-azatetracyclo[9.7.0.02,8.013,18]octadeca-1(11),2(8),9,13(18),14,16-hexaen-6-ylidene]amino] formate;[(E)-[9-ethyl-6-(2-methylbenzoyl)-3-oxo-1H-cyclopenta[b]carbazol-2-ylidene]amino] acetate;[(E)-[5-ethyl-2-(2-methylbenzoyl)-10-oxo-7,8-dihydrobenzo[b]carbazol-9-ylidene]amino] acetate;[(Z)-[6-(2-methoxyethyl)-9-(2-methylbenzoyl)-3-oxofuro[3,2-c]carbazol-2-ylidene]amino] acetate?
The IUPAC name of [(E)-[18-ethyl-14-(2-methylbenzoyl)-8-oxo-18-azatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),2,9,12(17),13,15-hexaen-7-ylidene]amino] acetate;[(E)-[12-ethyl-16-(2-methylbenzoyl)-7-oxo-12-azatetracyclo[9.7.0.02,8.013,18]octadeca-1(11),2(8),9,13(18),14,16-hexaen-6-ylidene]amino] formate;[(E)-[9-ethyl-6-(2-methylbenzoyl)-3-oxo-1H-cyclopenta[b]carbazol-2-ylidene]amino] acetate;[(E)-[5-ethyl-2-(2-methylbenzoyl)-10-oxo-7,8-dihydrobenzo[b]carbazol-9-ylidene]amino] acetate;[(Z)-[6-(2-methoxyethyl)-9-(2-methylbenzoyl)-3-oxofuro[3,2-c]carbazol-2-ylidene]amino] acetate (CID 172932338) is [(E)-[18-ethyl-14-(2-methylbenzoyl)-8-oxo-18-azatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),2,9,12(17),13,15-hexaen-7-ylidene]amino] acetate;[(E)-[12-ethyl-16-(2-methylbenzoyl)-7-oxo-12-azatetracyclo[9.7.0.02,8.013,18]octadeca-1(11),2(8),9,13(18),14,16-hexaen-6-ylidene]amino] formate;[(E)-[9-ethyl-6-(2-methylbenzoyl)-3-oxo-1H-cyclopenta[b]carbazol-2-ylidene]amino] acetate;[(E)-[5-ethyl-2-(2-methylbenzoyl)-10-oxo-7,8-dihydrobenzo[b]carbazol-9-ylidene]amino] acetate;[(Z)-[6-(2-methoxyethyl)-9-(2-methylbenzoyl)-3-oxofuro[3,2-c]carbazol-2-ylidene]amino] acetate.
What is the SMILES notation for [(E)-[18-ethyl-14-(2-methylbenzoyl)-8-oxo-18-azatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),2,9,12(17),13,15-hexaen-7-ylidene]amino] acetate;[(E)-[12-ethyl-16-(2-methylbenzoyl)-7-oxo-12-azatetracyclo[9.7.0.02,8.013,18]octadeca-1(11),2(8),9,13(18),14,16-hexaen-6-ylidene]amino] formate;[(E)-[9-ethyl-6-(2-methylbenzoyl)-3-oxo-1H-cyclopenta[b]carbazol-2-ylidene]amino] acetate;[(E)-[5-ethyl-2-(2-methylbenzoyl)-10-oxo-7,8-dihydrobenzo[b]carbazol-9-ylidene]amino] acetate;[(Z)-[6-(2-methoxyethyl)-9-(2-methylbenzoyl)-3-oxofuro[3,2-c]carbazol-2-ylidene]amino] acetate?
The canonical SMILES for [(E)-[18-ethyl-14-(2-methylbenzoyl)-8-oxo-18-azatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),2,9,12(17),13,15-hexaen-7-ylidene]amino] acetate;[(E)-[12-ethyl-16-(2-methylbenzoyl)-7-oxo-12-azatetracyclo[9.7.0.02,8.013,18]octadeca-1(11),2(8),9,13(18),14,16-hexaen-6-ylidene]amino] formate;[(E)-[9-ethyl-6-(2-methylbenzoyl)-3-oxo-1H-cyclopenta[b]carbazol-2-ylidene]amino] acetate;[(E)-[5-ethyl-2-(2-methylbenzoyl)-10-oxo-7,8-dihydrobenzo[b]carbazol-9-ylidene]amino] acetate;[(Z)-[6-(2-methoxyethyl)-9-(2-methylbenzoyl)-3-oxofuro[3,2-c]carbazol-2-ylidene]amino] acetate is CCn1c2ccc(C(=O)c3ccccc3C)cc2c2c3c(ccc21)C(=O)/C(=N/OC=O)CCC3.CCn1c2ccc(C(=O)c3ccccc3C)cc2c2cc3c(cc21)C/C(=N\OC(C)=O)C3=O.CCn1c2ccc(C(=O)c3ccccc3C)cc2c2cc3c(cc21)CC/C(=N\OC(C)=O)C3=O.CCn1c2ccc(C(=O)c3ccccc3C)cc2c2cc3c(cc21)CCC/C(=N\OC(C)=O)C3=O.COCCn1c2ccc(C(=O)c3ccccc3C)cc2c2c3c(ccc21)C(=O)/C(=N/OC(C)=O)O3.
What is the InChIKey of [(E)-[18-ethyl-14-(2-methylbenzoyl)-8-oxo-18-azatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),2,9,12(17),13,15-hexaen-7-ylidene]amino] acetate;[(E)-[12-ethyl-16-(2-methylbenzoyl)-7-oxo-12-azatetracyclo[9.7.0.02,8.013,18]octadeca-1(11),2(8),9,13(18),14,16-hexaen-6-ylidene]amino] formate;[(E)-[9-ethyl-6-(2-methylbenzoyl)-3-oxo-1H-cyclopenta[b]carbazol-2-ylidene]amino] acetate;[(E)-[5-ethyl-2-(2-methylbenzoyl)-10-oxo-7,8-dihydrobenzo[b]carbazol-9-ylidene]amino] acetate;[(Z)-[6-(2-methoxyethyl)-9-(2-methylbenzoyl)-3-oxofuro[3,2-c]carbazol-2-ylidene]amino] acetate?
The InChIKey is JRKLKCPYKQFLAM-MWSDUJLUSA-N. The full InChI is InChI=1S/C29H26N2O4.2C28H24N2O4.C27H22N2O6.C27H22N2O4/c1-4-31-26-13-12-20(28(33)21-10-6-5-8-17(21)2)14-23(26)24-16-22-19(15-27(24)31)9-7-11-25(29(22)34)30-35-18(3)32;1-4-30-25-12-10-19(27(32)20-8-6-5-7-16(20)2)13-22(25)23-15-21-18(14-26(23)30)9-11-24(28(21)33)29-34-17(3)31;1-3-30-24-13-11-18(27(32)19-8-5-4-7-17(19)2)15-22(24)26-20-9-6-10-23(29-34-16-31)28(33)21(20)12-14-25(26)30;1-15-6-4-5-7-18(15)24(31)17-8-10-21-20(14-17)23-22(29(21)12-13-33-3)11-9-19-25(32)27(34-26(19)23)28-35-16(2)30;1-4-29-24-10-9-17(26(31)19-8-6-5-7-15(19)2)11-21(24)22-14-20-18(13-25(22)29)12-23(27(20)32)28-33-16(3)30/h5-6,8,10,12-16H,4,7,9,11H2,1-3H3;5-8,10,12-15H,4,9,11H2,1-3H3;4-5,7-8,11-16H,3,6,9-10H2,1-2H3;4-11,14H,12-13H2,1-3H3;5-11,13-14H,4,12H2,1-3H3/b30-25+;29-24+;29-23+;28-27-;28-23+.
What are the key properties of [(E)-[18-ethyl-14-(2-methylbenzoyl)-8-oxo-18-azatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),2,9,12(17),13,15-hexaen-7-ylidene]amino] acetate;[(E)-[12-ethyl-16-(2-methylbenzoyl)-7-oxo-12-azatetracyclo[9.7.0.02,8.013,18]octadeca-1(11),2(8),9,13(18),14,16-hexaen-6-ylidene]amino] formate;[(E)-[9-ethyl-6-(2-methylbenzoyl)-3-oxo-1H-cyclopenta[b]carbazol-2-ylidene]amino] acetate;[(E)-[5-ethyl-2-(2-methylbenzoyl)-10-oxo-7,8-dihydrobenzo[b]carbazol-9-ylidene]amino] acetate;[(Z)-[6-(2-methoxyethyl)-9-(2-methylbenzoyl)-3-oxofuro[3,2-c]carbazol-2-ylidene]amino] acetate?
[(E)-[18-ethyl-14-(2-methylbenzoyl)-8-oxo-18-azatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),2,9,12(17),13,15-hexaen-7-ylidene]amino] acetate;[(E)-[12-ethyl-16-(2-methylbenzoyl)-7-oxo-12-azatetracyclo[9.7.0.02,8.013,18]octadeca-1(11),2(8),9,13(18),14,16-hexaen-6-ylidene]amino] formate;[(E)-[9-ethyl-6-(2-methylbenzoyl)-3-oxo-1H-cyclopenta[b]carbazol-2-ylidene]amino] acetate;[(E)-[5-ethyl-2-(2-methylbenzoyl)-10-oxo-7,8-dihydrobenzo[b]carbazol-9-ylidene]amino] acetate;[(Z)-[6-(2-methoxyethyl)-9-(2-methylbenzoyl)-3-oxofuro[3,2-c]carbazol-2-ylidene]amino] acetate has a molecular weight of 2280.52 g/mol, XLogP of 26.04, 23 rotatable bonds, 0 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[18-ethyl-14-(2-methylbenzoyl)-8-oxo-18-azatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),2,9,12(17),13,15-hexaen-7-ylidene]amino] acetate;[(E)-[12-ethyl-16-(2-methylbenzoyl)-7-oxo-12-azatetracyclo[9.7.0.02,8.013,18]octadeca-1(11),2(8),9,13(18),14,16-hexaen-6-ylidene]amino] formate;[(E)-[9-ethyl-6-(2-methylbenzoyl)-3-oxo-1H-cyclopenta[b]carbazol-2-ylidene]amino] acetate;[(E)-[5-ethyl-2-(2-methylbenzoyl)-10-oxo-7,8-dihydrobenzo[b]carbazol-9-ylidene]amino] acetate;[(Z)-[6-(2-methoxyethyl)-9-(2-methylbenzoyl)-3-oxofuro[3,2-c]carbazol-2-ylidene]amino] acetate is sourced from PubChem (CID 172932338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).