1727
  -OEChem-08271913583D

 13 13  0     0  0  0  0  0  0999 V2000
    2.4020    0.0000   -0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8029    0.0001   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9924   -0.0001    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2944    1.2026    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2944   -1.2026    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0901    1.1488   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0902   -1.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8069    2.1588    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8067   -2.1588    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6813    2.0587   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6814   -2.0587   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9084   -0.8754    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9083    0.8755    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06637

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC1=CC=NC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C5H6N2/c6-5-1-3-7-4-2-5/h1-4H,(H2,6,7)

> <INCHI_KEY>
NUKYPUAOHBNCPY-UHFFFAOYSA-N

> <FORMULA>
C5H6N2

> <MOLECULAR_WEIGHT>
94.1145

> <EXACT_MASS>
94.053098202

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
9.664739116572509

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,4-dihydropyridin-4-imine

> <ALOGPS_LOGP>
0.08

> <JCHEM_LOGP>
0.286413164

> <ALOGPS_LOGS>
0.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.035004622136803

> <JCHEM_PKA_STRONGEST_BASIC>
12.18299202251734

> <JCHEM_POLAR_SURFACE_AREA>
35.88

> <JCHEM_REFRACTIVITY>
40.08839999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.71e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-aminopyridine

> <JCHEM_VEBER_RULE>
1

$$$$