Marvin  03071315102D          

 31 33  0  0  1  0            999 V2000
    7.9774   -5.9228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9774   -5.0978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6919   -4.6853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4064   -5.0978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4064   -5.9228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6919   -6.3353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1357   -4.6853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8501   -5.0978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5646   -4.6853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2791   -5.0978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9936   -4.6853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7081   -5.0978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4224   -4.6853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1369   -5.0978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2791   -5.9228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5646   -6.3353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8501   -5.9228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7081   -5.9228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9936   -6.3353    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9936   -7.1601    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.7202   -7.5799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4310   -7.1696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7201   -8.3977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2913   -7.5656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9936   -3.8605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6919   -3.8604    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2630   -4.6853    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.1469   -6.3291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1559   -7.1602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4224   -3.8604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2913   -8.3906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
  8 17  1  0  0  0  0
 12 18  2  0  0  0  0
 18 19  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  1  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 20 24  1  0  0  0  0
 11 25  2  0  0  0  0
  3 26  1  0  0  0  0
  2 27  1  0  0  0  0
 17 28  1  0  0  0  0
 28 29  1  0  0  0  0
 13 30  2  0  0  0  0
 24 31  1  0  0  0  0
M  END
> <ID>
CHEBI:72289

> <NAME>
elvitegravir

> <DEFINITION>
A quinolinemonocarboxylic acid that is 7-methoxy-4-oxo-1,4-dihydroquinoline-3-carboxylic acid substited at position 1 by a 1-hydroxy-3-methylbutan-2-yl group and at position 6 by a 3-chloro-2-fluorobenzyl group (the S-enantiomer). It is used in combination therapy for the treatment of HIV-1 infection.

> <STAR>
3

> <SYNONYM>
GS-9137; GS 9137

> <IUPAC_NAME>
6-(3-chloro-2-fluorobenzyl)-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-7-methoxy-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

> <INN>
elvitegravirum; elvitegravir; elvitegravir; elvitegravir

> <FORMULA>
C23H23ClFNO5

> <MASS>
447.88400

> <MONOISOTOPIC_MASS>
447.12488

> <CHARGE>
0

> <SMILES>
COc1cc2n(cc(C(O)=O)c(=O)c2cc1Cc1cccc(Cl)c1F)[C@H](CO)C(C)C

> <INCHI>
InChI=1S/C23H23ClFNO5/c1-12(2)19(11-27)26-10-16(23(29)30)22(28)15-8-14(20(31-3)9-18(15)26)7-13-5-4-6-17(24)21(13)25/h4-6,8-10,12,19,27H,7,11H2,1-3H3,(H,29,30)/t19-/m1/s1

> <INCHIKEY>
JUZYLCPPVHEVSV-LJQANCHMSA-N

> <CAS_REGISTRY_NUMBER>
697761-98-1

> <REAXYS_REGISTRY_NUMBER>
10609264

> <CHEMIDPLUS>
697761-98-1

> <KEGG_DRUG_ACCESSION>
D06677

> <LINCS_ACCESSION>
LSM-5647

> <WIKIPEDIA_ACCESSION>
Elvitegravir

> <PUBMED_CITATION>
20040702; 21044030; 21505303; 22015077; 22197635; 22256860; 22321026; 22347806; 22571404; 22766666; 22789987; 22886031; 22992351; 23028968; 23114768; 23123342; 23136357; 23231029; 23253887; 23337366; 23341902; 23372110

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