Mrv1909 10131916412D          

 18 17  0  0  0  0            999 V2000
   -3.1359    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3883   -0.4154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8421   -0.4154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1359    0.8307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6822    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3883   -1.2461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5482    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8421    1.2461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9760   -0.4154    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5482    0.8307    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2284    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4776   -0.4154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2284    0.8307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7174    0.2492    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.7174    1.0799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8867    0.2492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5482    0.2492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7174   -0.5815    0.0000 O   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
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002894

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H13N3O.H3O4P/c1-7(2)11-12-9(13)8-3-5-10-6-4-8;1-5(2,3)4/h3-7,11H,1-2H3,(H,12,13);(H3,1,2,3,4)

> <INCHI_KEY>
YPDVTKJXVHYWFY-UHFFFAOYSA-N

> <FORMULA>
C9H16N3O5P

> <MOLECULAR_WEIGHT>
277.217

> <EXACT_MASS>
277.082757625

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
19.194048913077854

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <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>
DBSALT002894

> <NAME>
Iproniazid phosphate

> <DRUG_DRUGBANK_ID>
DB04818

> <DRUG_NAME>
Iproniazid

> <CAS_NUMBER>
305-33-9

> <UNII>
8DE00V62TV

$$$$