Marvin  01191212322D          

 20 23  0  0  0  0            999 V2000
    6.6236   -7.2945    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8864   -6.9259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3609   -6.9259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6236   -8.1136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7021   -6.1272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2721   -7.4992    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5452   -6.1272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9752   -7.4992    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0332   -8.8303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2141   -8.8303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2141   -5.4719    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9239   -5.8815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4939   -7.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0332   -5.4719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3438   -5.8815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7534   -7.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3096   -6.4344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7192   -5.0828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4018   -4.7347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9377   -6.4344    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  2  2  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  3  2  0  0  0  0
  9  4  1  0  0  0  0
 10  4  1  0  0  0  0
 11  5  1  0  0  0  0
 12  5  1  0  0  0  0
 13  6  2  0  0  0  0
 14  7  1  0  0  0  0
 15  7  2  0  0  0  0
 16  8  1  0  0  0  0
 10  9  1  0  0  0  0
 14 11  1  0  0  0  0
 17 12  2  0  0  0  0
 18 12  1  0  0  0  0
 17 13  1  0  0  0  0
 19 14  2  0  0  0  0
 20 15  1  0  0  0  0
 20 16  2  0  0  0  0
M  END
> <ID>
CHEBI:63613

> <NAME>
nevirapine

> <DEFINITION>
A dipyridodiazepine that is  5,11-dihydro-6H-dipyrido[3,2-b:2',3'-e][1,4]diazepine which is substituted by methyl, oxo, and cyclopropyl groups at positions 4, 6, and 11, respectively. A non-nucleoside reverse transcriptase inhibitor with activity against HIV-1, it is used in combination with other antiretrovirals for the treatment of HIV infection.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:7546

> <SYNONYM>
NVP; Nevirapine; NEV; 11-cyclopropyl-5,11-dihydro-4-methyl-6H-dipyrido(3,2-b:2',3'-e)(1,4)diazepin-6-one

> <IUPAC_NAME>
11-cyclopropyl-4-methyl-5,11-dihydro-6H-dipyrido[3,2-b:2',3'-e][1,4]diazepin-6-one

> <INN>
nevirapine

> <BRAND_NAME>
Viramune

> <FORMULA>
C15H14N4O

> <MASS>
266.29790

> <MONOISOTOPIC_MASS>
266.11676

> <CHARGE>
0

> <SMILES>
Cc1ccnc2N(C3CC3)c3ncccc3C(=O)Nc12

> <INCHI>
InChI=1S/C15H14N4O/c1-9-6-8-17-14-12(9)18-15(20)11-3-2-7-16-13(11)19(14)10-4-5-10/h2-3,6-8,10H,4-5H2,1H3,(H,18,20)

> <INCHIKEY>
NQDJXKOVJZTUJA-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
129618-40-2

> <REAXYS_REGISTRY_NUMBER>
4757598

> <CHEMIDPLUS>
129618-40-2

> <DRUGBANK_ACCESSION>
DB00238

> <KEGG_COMPOUND_ACCESSION>
C07263

> <KEGG_DRUG_ACCESSION>
D00435

> <LINCS_ACCESSION>
LSM-5336

> <PDBECHEM_ACCESSION>
NVP

> <WIKIPEDIA_ACCESSION>
Nevirapine

> <PUBMED_CITATION>
1712395; 25017682; 28782122; 28786740; 28819312; 28827836; 28835669

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