1011
  Mrv0541 02231215102D          

 17 18  0  0  0  0            999 V2000
    1.7606    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7606   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9041    2.4751    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7606   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9041    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751   -2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6185    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6185    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2 11  1  0  0  0  0
  2 15  2  0  0  0  0
  3 14  1  0  0  0  0
  3 17  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  8  9  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  2  0  0  0  0
 10 12  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB01011

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Metyrapone

> <SYNONYMS>
Mepyrapone; Methapyrapone; Methbipyranone; Methopirapone; Methopyrapone; Methopyrinine; Methopyrone; Metroprione; Metyrapon

> <BRANDS>
Metapirone; Metapyron; Metopiron; Metopirone; Metopyrone

> <CHEMICAL_FORMULA>
C14H14N2O

> <MOLECULAR_WEIGHT>
226.2738

> <EXACT_MASS>
226.11061308

> <IUPAC_NAME>
2-methyl-1,2-bis(pyridin-3-yl)propan-1-one

> <INCHI_IDENTIFIER>
InChI=1S/C14H14N2O/c1-14(2,12-6-4-8-16-10-12)13(17)11-5-3-7-15-9-11/h3-10H,1-2H3

> <INCHI_KEY>
InChIKey=FJLBFSROUSIWMA-UHFFFAOYSA-N

> <SMILES>
CC(C)(C(=O)C1=CN=CC=C1)C1=CN=CC=C1

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
2.09

> <JCHEM_LOGP>
2.03

> <ALOGPS_LOGS>
-2.7

> <JCHEM_POLARIZABILITY>
23.98

> <JCHEM_POLAR_SURFACE_AREA>
42.85

> <JCHEM_REFRACTIVITY>
65.94

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <ALOGPS_SOLUBILITY>
4.27e-01 g/l

$$$$