Mrv1909 10131916402D          

 13 13  0  0  0  0            999 V2000
   -1.1083    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3554   -0.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8194   -0.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1083    0.8365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3555    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3554   -1.2547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5304    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8194    1.2547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0666   -0.4183    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5304    0.8365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8195    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5304   -0.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8195    0.8365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  1  2  1  0  0  0  0
 11 12  1  0  0  0  0
  1  3  2  0  0  0  0
 11 13  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04818

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)NNC(=O)C1=CC=NC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H13N3O/c1-7(2)11-12-9(13)8-3-5-10-6-4-8/h3-7,11H,1-2H3,(H,12,13)

> <INCHI_KEY>
NYMGNSNKLVNMIA-UHFFFAOYSA-N

> <FORMULA>
C9H13N3O

> <MOLECULAR_WEIGHT>
179.219

> <EXACT_MASS>
179.105862053

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
19.194048913077708

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N'-(propan-2-yl)pyridine-4-carbohydrazide

> <ALOGPS_LOGP>
0.02

> <JCHEM_LOGP>
0.3067970353333334

> <ALOGPS_LOGS>
-2.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.657229678949943

> <JCHEM_PKA_STRONGEST_BASIC>
3.8240753556173495

> <JCHEM_POLAR_SURFACE_AREA>
54.02

> <JCHEM_REFRACTIVITY>
60.9585

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.74e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-methyl-[1,2,4]triazino[3,4-a]phthalazin-4-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04818

> <DRUG_GROUPS>
withdrawn

> <GENERIC_NAME>
Iproniazid

> <SYNONYMS>
Iproniazid; Iproniazida; Iproniazide; Iproniazidum

> <INTERNATIONAL_BRANDS>
Euphozid; Iprazid; Ipronid; Marsilid; Rivivol

> <SALTS>
Iproniazid phosphate

$$$$