YE7
  Mrv0541 02241214182D          

 17 19  0  0  0  0            999 V2000
   -0.3140   -0.4666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4872   -0.6633    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8772   -1.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7018   -1.4160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1364   -0.7148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9610   -0.7405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3956   -0.0393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0056    0.6877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1810    0.7135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7464    0.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9218    0.0380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3892    0.6680    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3746    0.3562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0758    0.7908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8028    0.4008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0500    1.6154    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7513    2.0500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  1  2  1  0  0  0  0
  2 11  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5 10  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08758

> <DATABASE_NAME>
drugbank

> <SMILES>
NNC(=O)C1=CN2C=CC3=C(C=CC=C3)C2=N1

> <INCHI_IDENTIFIER>
InChI=1S/C12H10N4O/c13-15-12(17)10-7-16-6-5-8-3-1-2-4-9(8)11(16)14-10/h1-7H,13H2,(H,15,17)

> <INCHI_KEY>
WSNWYZBDIKCPIG-UHFFFAOYSA-N

> <FORMULA>
C12H10N4O

> <MOLECULAR_WEIGHT>
226.234

> <EXACT_MASS>
226.085460962

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.00015235198913662182

> <JCHEM_AVERAGE_POLARIZABILITY>
23.580024318783146

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
imidazo[2,1-a]isoquinoline-2-carbohydrazide

> <ALOGPS_LOGP>
1.49

> <JCHEM_LOGP>
0.689041108

> <ALOGPS_LOGS>
-2.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.321905870721178

> <JCHEM_PKA_STRONGEST_BASIC>
3.240360909178373

> <JCHEM_POLAR_SURFACE_AREA>
72.42

> <JCHEM_REFRACTIVITY>
65.5771

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.13e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08758

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
IMIDAZO[2,1-A]ISOQUINOLINE-2-CARBOHYDRAZIDE

$$$$