Mrv0541 02231215592D          

  8  7  0  0  0  0            999 V2000
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.9520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02143

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)NC(=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>
InChIKey=OITVEDMMUMUWTL-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
12.28445667690113

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
117.090211989

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C4H11N3O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-hydroxy-3-(propan-2-yl)guanidine

> <ALOGPS_LOGP>
-0.48

> <JCHEM_LOGP>
-0.12419503066666647

> <ALOGPS_LOGS>
-1.40

> <JCHEM_MASS>
117.1496

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.81966896835532

> <JCHEM_PKA_STRONGEST_BASIC>
10.7692058372102

> <JCHEM_POLAR_SURFACE_AREA>
68.14

> <JCHEM_REFRACTIVITY>
52.05820000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.64e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-hydroxy-3-isopropylguanidine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02143

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-Isopropyl-N'-Hydroxyguanidine

$$$$