Mrv1909 02012020022D          

 14 15  0  0  0  0            999 V2000
    0.0000    0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7146    1.6501    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290    0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4291   -0.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4291    2.0627    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288   -2.0627    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  8 13  1  0  0  0  0
 11 14  1  0  0  0  0
  7 10  2  0  0  0  0
  9 12  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12945

> <DATABASE_NAME>
drugbank

> <SMILES>
NNC1=C2C=CC=CC2=C(NN)N=N1

> <INCHI_IDENTIFIER>
InChI=1S/C8H10N6/c9-11-7-5-3-1-2-4-6(5)8(12-10)14-13-7/h1-4H,9-10H2,(H,11,13)(H,12,14)

> <INCHI_KEY>
VQKLRVZQQYVIJW-UHFFFAOYSA-N

> <FORMULA>
C8H10N6

> <MOLECULAR_WEIGHT>
190.21

> <EXACT_MASS>
190.096694346

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9858159157338287

> <JCHEM_AVERAGE_POLARIZABILITY>
19.095745313864306

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,4-dihydrazinylphthalazine

> <ALOGPS_LOGP>
0.86

> <JCHEM_LOGP>
0.7374804733333333

> <ALOGPS_LOGS>
-2.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.84099045737161

> <JCHEM_POLAR_SURFACE_AREA>
101.88

> <JCHEM_REFRACTIVITY>
60.25500000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.96e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(3aS,4R,10aS)-2-amino-5,10,10-trihydroxy-6-imino-1H,3aH,4H,8H,9H-pyrrolo[1,2-c]purin-4-yl]methyl carbamate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12945

> <DRUG_GROUPS>
approved; experimental

> <GENERIC_NAME>
Dihydralazine

> <SYNONYMS>
Dihidralazina; Dihydralazine; Dihydralazinum; Dihydrallazin; Dihydrazinophthalazine

> <SALTS>
Dihydralazine sulfate

$$$$