Mrv0541 02231216252D          

  9  8  0  0  0  0            999 V2000
    1.0461    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    2.6664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02727

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCNC(=N)NO

> <INCHI_IDENTIFIER>
InChI=1S/C5H13N3O/c1-2-3-4-7-5(6)8-9/h9H,2-4H2,1H3,(H3,6,7,8)

> <INCHI_KEY>
InChIKey=ULDDTFAPYWLDGF-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
14.609137910355656

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
131.105862053

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H13N3O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-butyl-1-hydroxyguanidine

> <ALOGPS_LOGP>
-0.08

> <JCHEM_LOGP>
0.42632100466666645

> <ALOGPS_LOGS>
-1.66

> <JCHEM_MASS>
131.1762

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.819967890400406

> <JCHEM_PKA_STRONGEST_BASIC>
10.717370273902837

> <JCHEM_POLAR_SURFACE_AREA>
68.14

> <JCHEM_REFRACTIVITY>
56.7644

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.90e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-butyl-1-hydroxyguanidine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02727

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-Butyl-N'-Hydroxyguanidine

$$$$