17975425
  -OEChem-11111917083D

 23 23  0     0  0  0  0  0  0999 V2000
   -3.8615    1.3251    0.0023 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0761   -0.7725   -0.0014 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2171    0.1604    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4533    1.6084    0.0031 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0796   -0.2500   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6883   -0.5982   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3875   -0.3393    1.2075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3876   -0.3347   -1.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0036   -0.5134    1.2072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0037   -0.5088   -1.2088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5594   -0.0649   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8481    0.2879    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9150   -0.2731    2.1554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9152   -0.2649   -2.1561 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5267   -0.5819    2.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5265   -0.5737   -2.1554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0135   -0.5240   -0.8856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0141   -0.5278    0.8823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8305    1.4059    0.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6579   -0.7530   -0.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8253    0.9719    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4762    1.8794    0.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1363    2.3583    0.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 19  1  0  0  0  0
  2  6  1  0  0  0  0
  2 12  2  0  0  0  0
  3 12  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4 12  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06900

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC(=N)NC1=CC=C(CO)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H11N3O/c9-8(10)11-7-3-1-6(5-12)2-4-7/h1-4,12H,5H2,(H4,9,10,11)

> <INCHI_KEY>
JAFHTIHHRCEJDS-UHFFFAOYSA-N

> <FORMULA>
C8H11N3O

> <MOLECULAR_WEIGHT>
165.1924

> <EXACT_MASS>
165.090211989

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
17.5614115112381

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[4-(hydroxymethyl)phenyl]guanidine

> <ALOGPS_LOGP>
0.30

> <JCHEM_LOGP>
0.17988906233333318

> <ALOGPS_LOGS>
-2.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.101104640838345

> <JCHEM_PKA_STRONGEST_BASIC>
10.637668973557977

> <JCHEM_POLAR_SURFACE_AREA>
82.13

> <JCHEM_REFRACTIVITY>
59.0077

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.58e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biib021

> <JCHEM_VEBER_RULE>
0

$$$$