Mrv1572004191601162D          

  6  4  0  0  0  0            999 V2000
   -0.0000   -0.2858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -1.0003    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1432    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.4287    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -0.2858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4161    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  1  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM004266

> <DATABASE_NAME>
chemdb

> <SMILES>
Cl.NNC(O)=N

> <INCHI_IDENTIFIER>
InChI=1S/CH5N3O.ClH/c2-1(5)4-3;/h3H2,(H3,2,4,5);1H

> <INCHI_KEY>
XHQYBDSXTDXSHY-UHFFFAOYSA-N

> <FORMULA>
CH6ClN3O

> <MOLECULAR_WEIGHT>
111.53

> <EXACT_MASS>
111.0199395

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
6.463301692622766

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-aminocarbamimidic acid hydrochloride

> <ALOGPS_LOGP>
-1.57

> <JCHEM_LOGP>
-2.363700887257727

> <ALOGPS_LOGS>
-0.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
-4.099519885302759

> <JCHEM_PKA_STRONGEST_BASIC>
15.000000003015279

> <JCHEM_POLAR_SURFACE_AREA>
82.13000000000001

> <JCHEM_REFRACTIVITY>
39.178200000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.45e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
semicarbazide hydrochloride

> <JCHEM_VEBER_RULE>
0

> <NAME>
Semicarbazide hydrochloride

> <CAS>
563-41-7

$$$$