78015
  -OEChem-08061913323D

 17 17  0     0  0  0  0  0  0999 V2000
    0.6322   -1.1079    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5226    0.8312    0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6244   -1.8318   -0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8984   -0.3727    0.0007 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1483    0.5275    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6782   -0.7760    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2131    1.5564   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5117   -0.0813   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1443    1.2546   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5284    2.5965   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8798    2.0524   -0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2120    0.0946   -0.0543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8248    1.7965   -0.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005   -1.6889    0.4860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2469   -2.7718   -0.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1623   -1.3501    0.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5314    0.2978    0.4192 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  2  0  0  0  0
  2  5  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  6  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  8  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02708

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/IRNVCLJBFOZEPK-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
NC1=C(N)C=CC(=N)N1

> <INCHI_IDENTIFIER>
InChI=1S/C5H8N4/c6-3-1-2-4(7)9-5(3)8/h1-2H,6H2,(H4,7,8,9)

> <INCHI_KEY>
IRNVCLJBFOZEPK-UHFFFAOYSA-N

> <FORMULA>
C5H8N4

> <MOLECULAR_WEIGHT>
124.147

> <EXACT_MASS>
124.074896274

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
12.409601375465659

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-imino-1,6-dihydropyridine-2,3-diamine

> <ALOGPS_LOGP>
-1.22

> <JCHEM_LOGP>
-1.7841836593592866

> <ALOGPS_LOGS>
-1.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
19.35685166190113

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.28455547659267

> <JCHEM_PKA_STRONGEST_BASIC>
14.162492744609082

> <JCHEM_POLAR_SURFACE_AREA>
87.92

> <JCHEM_REFRACTIVITY>
57.003099999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.75e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-6-imino-5-(2-phenyldiazen-1-yl)-1H-pyridin-3-ol

> <JCHEM_VEBER_RULE>
0

$$$$