447029
  -OEChem-12101918323D

 19 18  0     0  0  0  0  0  0999 V2000
   -2.4228   -1.2591    0.3047 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1533   -0.4411    0.0798 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1394    0.0731    0.0942 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7026    1.6961   -0.5835 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5078    0.0221   -0.1908 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0681    0.6712    1.0659 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3537   -1.1602   -0.6398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8180    0.3980   -0.1306 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5497    0.7388   -1.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0975    1.0080    0.9047 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4740    1.5409    1.3651 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0693   -0.0306    1.9075 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3818   -0.8499   -0.8533 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9383   -1.6109   -1.5478 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3855   -1.9403    0.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9136    0.6745   -0.1656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5293    2.2688   -0.7181 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1856    2.1468   -0.7657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2014   -1.2074    0.8846 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 19  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
  3 16  1  0  0  0  0
  4  8  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02143

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$