Mrv0541 11171413412D          

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    6.6438   -6.6175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8321   -5.8050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9692   -5.8149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6339   -8.2030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2037   -8.2261    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2582   -7.1724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5530   -7.1824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7570   -6.9280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2293   -6.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  4  1  0  0  0  0
  8  3  2  0  0  0  0
  9  2  2  0  0  0  0
 10  2  1  0  0  0  0
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 14  8  1  0  0  0  0
 15 11  1  0  0  0  0
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 18 15  2  0  0  0  0
  5  6  2  0  0  0  0
 13 18  1  0  0  0  0
 14 17  2  0  0  0  0
M  END
> <ID>
CHEBI:3387

> <NAME>
carbamazepine

> <DEFINITION>
A dibenzoazepine that is 5H-dibenzo[b,f]azepine carrying a carbamoyl substituent at the azepine nitrogen, used as an anticonvulsant.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:115086

> <SYNONYM>
Carbamazepen; 5H-Dibenz(b,f)azepine-5-carboxamide; 5-Carbamyl-5H-dibenzo(b,f)azepine; 5-Carbamoyl-5H-dibenzo(b,f)azepine; 5-carbamoyl-5H-dibenz[b,f]azepine; 5-Carbamoyl-5H-dibenz(b,f)azepine

> <IUPAC_NAME>
5H-dibenzo[b,f]azepine-5-carboxamide

> <INN>
carbamazepinum; carbamazepine; carbamazepina

> <BRAND_NAME>
Carnexiv

> <FORMULA>
C15H12N2O

> <MASS>
236.26860

> <MONOISOTOPIC_MASS>
236.09496

> <CHARGE>
0

> <SMILES>
NC(=O)N1c2ccccc2C=Cc2ccccc12

> <INCHI>
InChI=1S/C15H12N2O/c16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17/h1-10H,(H2,16,18)

> <INCHIKEY>
FFGPTBGBLSHEPO-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
1246090

> <CAS_REGISTRY_NUMBER>
298-46-4

> <REAXYS_REGISTRY_NUMBER>
1246090

> <CHEMIDPLUS>
298-46-4

> <DRUGBANK_ACCESSION>
DB00564

> <KEGG_COMPOUND_ACCESSION>
C06868

> <KEGG_DRUG_ACCESSION>
D00252

> <LINCS_ACCESSION>
LSM-3610

> <NIST_CHEMISTRY_WEBBOOK>
298-46-4

> <WIKIPEDIA_ACCESSION>
Carbamazepine

> <PUBMED_CITATION>
11071486; 11129121; 11240598; 11475584; 11595204; 11888243; 11891095; 12073283; 12228880; 12475188; 12749779; 12799799; 12957643; 14160216; 14572037; 14581052; 14713026; 14723323; 15165631; 15557493; 15665743; 15683742; 15739418; 15820347; 15850602; 16033627; 16150575; 16245817; 16380297; 16394456; 16437428; 16538175; 16562645; 16616830; 16990009; 17027750; 17028629; 17207414; 17582711; 17873967; 17949959; 18163657; 18415623; 18637155; 18652684; 18656520; 18969759; 19135617; 19473818; 19741433; 19921623; 22322005; 27967303; 7602118; 10411478

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