5918
  -OEChem-12221921593D

 15 15  0     0  0  0  0  0  0999 V2000
   -1.8528    1.3758   -0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7552   -1.4847   -0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8339   -0.6511   -0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6226    0.6826    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5830   -0.7072    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5646    1.4065    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6594   -1.3206    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7557    0.6986   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5718    2.4914   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7569   -2.4022   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7094    1.2161   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7304    0.8766    0.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8571    2.3875    0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6873   -2.4941    0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6673   -1.0516    0.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2  5  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11640

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC1=CC=NC=C1N

> <INCHI_IDENTIFIER>
InChI=1S/C5H7N3/c6-4-1-2-8-3-5(4)7/h1-3H,7H2,(H2,6,8)

> <INCHI_KEY>
OYTKINVCDFNREN-UHFFFAOYSA-N

> <FORMULA>
C5H7N3

> <MOLECULAR_WEIGHT>
109.132

> <EXACT_MASS>
109.063997237

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9944427503530452

> <JCHEM_AVERAGE_POLARIZABILITY>
10.93902381732612

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
pyridine-3,4-diamine

> <ALOGPS_LOGP>
-0.48

> <JCHEM_LOGP>
-0.9022785189999999

> <ALOGPS_LOGS>
0.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.252719353321973

> <JCHEM_POLAR_SURFACE_AREA>
64.93

> <JCHEM_REFRACTIVITY>
33.301899999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.59e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N''-({4-[(4R)-4-(hydroxymethyl)-1,3,2-dioxaborolan-2-yl]phenyl}methyl)guanidine

> <JCHEM_VEBER_RULE>
0

$$$$