Mrv1572004221605122D          

 21 22  0  0  0  0            999 V2000
   -3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  2  2  0  0  0  0
  7  3  1  0  0  0  0
  8  4  2  0  0  0  0
 10  1  2  0  0  0  0
 10  2  1  0  0  0  0
 11  3  2  0  0  0  0
 11  4  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14  5  2  0  0  0  0
 14  6  1  0  0  0  0
 15  7  2  0  0  0  0
 15  8  1  0  0  0  0
 16  9  1  0  0  0  0
 17  9  1  0  0  0  0
 18 12  1  0  0  0  0
 18 16  1  0  0  0  0
 19 13  1  0  0  0  0
 19 17  1  0  0  0  0
 20 12  2  0  0  0  0
 21 13  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM018859

> <DATABASE_NAME>
chemdb

> <SMILES>
O=C(NNCNNC(=O)C1=CC=NC=C1)C1=CC=NC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H14N6O2/c20-12(10-1-5-14-6-2-10)18-16-9-17-19-13(21)11-3-7-15-8-4-11/h1-8,16-17H,9H2,(H,18,20)(H,19,21)

> <INCHI_KEY>
WWCIFIOLOMCRET-UHFFFAOYSA-N

> <FORMULA>
C13H14N6O2

> <MOLECULAR_WEIGHT>
286.295

> <EXACT_MASS>
286.117823715

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
29.08273196879998

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N'-{[(pyridin-4-yl)formohydrazido]methyl}pyridine-4-carbohydrazide

> <ALOGPS_LOGP>
-0.80

> <JCHEM_LOGP>
-0.9945958889999997

> <ALOGPS_LOGS>
-3.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.930153623179265

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.297255060305972

> <JCHEM_PKA_STRONGEST_BASIC>
3.5097200385615177

> <JCHEM_POLAR_SURFACE_AREA>
108.03999999999999

> <JCHEM_REFRACTIVITY>
96.42269999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.60e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N'-[(pyridin-4-ylformohydrazido)methyl]pyridine-4-carbohydrazide

> <JCHEM_VEBER_RULE>
0

> <NAME>
Metazide

> <CAS>
1707-15-9

$$$$