Mrv1909 12091921222D          

  9  8  0  0  0  0            999 V2000
   -2.5007    0.0784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.4908    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    0.4908    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.7466    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718    0.4908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7863    0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5007    0.4908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  7  1  0  0  0  0
  2  9  2  0  0  0  0
  3  9  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02727

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCC\N=C(/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>
ULDDTFAPYWLDGF-UHFFFAOYSA-N

> <FORMULA>
C5H13N3O

> <MOLECULAR_WEIGHT>
131.1762

> <EXACT_MASS>
131.105862053

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
14.679948385656767

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(E)-N''-butyl-N-hydroxyguanidine

> <ALOGPS_LOGP>
0.25

> <JCHEM_LOGP>
0.37238767133333317

> <ALOGPS_LOGS>
-1.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
18.797419252704

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.819723336234357

> <JCHEM_PKA_STRONGEST_BASIC>
10.24989224159934

> <JCHEM_POLAR_SURFACE_AREA>
70.64

> <JCHEM_REFRACTIVITY>
46.4716

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.65e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1R,2S,6S,9R,11S)-11-(hydroxymethyl)-4,4,11-trimethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.0^{2,6}]dodecan-6-yl]methyl sulfamate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02727

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00698

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-butyl-1-hydroxyguanidine

> <SYNONYMS>
N-butyl-N'-hydroxyguanidine

$$$$