Mrv0541 07261313182D          

 17 18  0  0  0  0            999 V2000
   -6.0991    3.1527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8136    2.7402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8136    1.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0991    1.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3846    1.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3846    2.7402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6702    1.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9557    1.9151    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9557    2.7401    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6702    3.1527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6702    0.6777    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0868    0.0943    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2618    0.0943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6784    0.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6784   -0.4891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8534   -0.4891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6784   -1.3141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  1  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5  6  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00864

> <DATABASE_NAME>
drugbank

> <SMILES>
C\C(=N/NC1=NN=CC2=CC=CC=C12)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H10N4O2/c1-7(11(16)17)13-15-10-9-5-3-2-4-8(9)6-12-14-10/h2-6H,1H3,(H,14,15)(H,16,17)/b13-7+

> <INCHI_KEY>
CXGHHASVNBBLOU-NTUHNPAUSA-N

> <FORMULA>
C11H10N4O2

> <MOLECULAR_WEIGHT>
230.2227

> <EXACT_MASS>
230.080375584

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9995592031566768

> <JCHEM_AVERAGE_POLARIZABILITY>
22.735801502768233

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-2-[2-(phthalazin-1-yl)hydrazin-1-ylidene]propanoic acid

> <ALOGPS_LOGP>
1.09

> <JCHEM_LOGP>
1.446441531549897

> <ALOGPS_LOGS>
-3.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.755813516718602

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.631848200444064

> <JCHEM_PKA_STRONGEST_BASIC>
1.7275808353218427

> <JCHEM_POLAR_SURFACE_AREA>
87.47000000000001

> <JCHEM_REFRACTIVITY>
64.1975

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.10e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00864

> <NAME>
Hydralazine pyruvate hydrazone

$$$$