4818
  Mrv0541 02231217562D          

 13 13  0  0  0  0            999 V2000
    1.6500    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.4751    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -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  3  1  0  0  0  0
  2  5  1  0  0  0  0
  3  8  1  0  0  0  0
  4 12  2  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  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>
InChIKey=NYMGNSNKLVNMIA-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
19.186799988183097

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
179.105862053

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H13N3O

> <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_MASS>
179.219

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.657229678949268

> <JCHEM_PKA_STRONGEST_BASIC>
3.824075283385674

> <JCHEM_POLAR_SURFACE_AREA>
54.02

> <JCHEM_REFRACTIVITY>
60.958500000000015

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.74e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
iproniazid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04818

> <DRUG_GROUPS>
withdrawn

> <GENERIC_NAME>
Iproniazid

> <BRANDS>
Ipronid; Marsilid; Rivivol

$$$$