Mrv1909 12101923322D          

  8  7  0  0  0  0            999 V2000
   -1.7862    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.6187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716    0.6187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.6187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  2  0  0  0  0
  3  8  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02143

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)\N=C(/N)NO

> <INCHI_IDENTIFIER>
InChI=1S/C4H11N3O/c1-3(2)6-4(5)7-8/h3,8H,1-2H3,(H3,5,6,7)

> <INCHI_KEY>
OITVEDMMUMUWTL-UHFFFAOYSA-N

> <FORMULA>
C4H11N3O

> <MOLECULAR_WEIGHT>
117.1496

> <EXACT_MASS>
117.090211989

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
12.384974748898127

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(E)-N-hydroxy-N''-(propan-2-yl)guanidine

> <ALOGPS_LOGP>
-0.30

> <JCHEM_LOGP>
-0.17812836399999982

> <ALOGPS_LOGS>
-1.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
18.7389508938869

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.819378429372716

> <JCHEM_PKA_STRONGEST_BASIC>
10.301464985251958

> <JCHEM_POLAR_SURFACE_AREA>
70.64

> <JCHEM_REFRACTIVITY>
41.7654

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.01e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-thiocitrulline

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02143

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01853

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-hydroxy-2-isopropylguanidine

> <SYNONYMS>
1-hydroxy-2-propan-2-ylguanidine; N-isopropyl-N'-hydroxyguanidine

$$$$