Mrv0541 01091514332D          

 25 28  0  0  0  0            999 V2000
    6.3579   -2.9251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6405   -2.5306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3579   -3.7501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2862   -1.2034    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6405   -1.7056    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2101   -0.4501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9590   -1.2034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0351   -0.4501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4840    1.7379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4525    0.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6634    0.9129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8112    1.5944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2014    2.1325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9547    0.1596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6362    1.6662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1025    1.0205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7438    0.2314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2731    2.9216    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6275    3.4238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4699    1.5586    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7927    0.8412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6449    1.6662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1786    0.9488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3264    0.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5014    0.2314    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
  5  2  1  0  0  0  0
  5  4  1  0  0  0  0
  8  4  2  0  0  0  0
  7  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  6  1  0  0  0  0
 17  6  1  0  0  0  0
 25  8  1  0  0  0  0
 11  9  1  0  0  0  0
 13  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 10  2  0  0  0  0
 14 10  1  0  0  0  0
 13 12  1  0  0  0  0
 15 12  1  0  0  0  0
 18 13  2  0  0  0  0
 17 14  2  0  0  0  0
 16 15  2  0  0  0  0
 17 16  1  0  0  0  0
 19 18  1  0  0  0  0
 21 20  2  0  0  0  0
 22 20  1  0  0  0  0
 24 21  1  0  0  0  0
 23 22  2  0  0  0  0
 25 23  1  0  0  0  0
 25 24  2  0  0  0  0
M  END
> <ID>
CHEBI:83405

> <NAME>
GDC-0879

> <DEFINITION>
A member of the class of pyrazoles that is 1-(2-hydroxyethyl)pyrazole carrying additional 4-pyridyl and 1-(hydroxyimino)indan-5-yl substituents at positions 3 and 4 respectively.

> <STAR>
3

> <IUPAC_NAME>
2-{4-[(1E)-1-(hydroxyimino)-2,3-dihydro-1H-inden-5-yl]-3-(pyridin-4-yl)-1H-pyrazol-1-yl}ethanol

> <FORMULA>
C19H18N4O2

> <MASS>
334.37180

> <MONOISOTOPIC_MASS>
334.14298

> <CHARGE>
0

> <SMILES>
OCCn1cc(c(n1)-c1ccncc1)-c1ccc2\C(CCc2c1)=N\O

> <INCHI>
InChI=1S/C19H18N4O2/c24-10-9-23-12-17(19(21-23)13-5-7-20-8-6-13)15-1-3-16-14(11-15)2-4-18(16)22-25/h1,3,5-8,11-12,24-25H,2,4,9-10H2/b22-18+

> <INCHIKEY>
DEZZLWQELQORIU-RELWKKBWSA-N

> <REAXYS_REGISTRY_NUMBER>
18850224

> <PDBECHEM_ACCESSION>
29L

> <PUBMED_CITATION>
18676143; 19147858; 19276360; 19552528; 22717139; 24129679; 25155755

$$$$