Mrv1652306231722492D          

  7  6  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 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.1105    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   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
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13838

> <DATABASE_NAME>
drugbank

> <SMILES>
CNC(=S)NCO

> <INCHI_IDENTIFIER>
InChI=1S/C3H8N2OS/c1-4-3(7)5-2-6/h6H,2H2,1H3,(H2,4,5,7)

> <INCHI_KEY>
JLMHZVYLAQPMOZ-UHFFFAOYSA-N

> <FORMULA>
C3H8N2OS

> <MOLECULAR_WEIGHT>
120.17

> <EXACT_MASS>
120.03573406

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
12.011780146022076

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(hydroxymethyl)-1-methylthiourea

> <ALOGPS_LOGP>
-1.02

> <JCHEM_LOGP>
-0.6066132156666665

> <ALOGPS_LOGS>
-1.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.357463538179271

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.860325346652509

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9954083606284048

> <JCHEM_POLAR_SURFACE_AREA>
44.29

> <JCHEM_REFRACTIVITY>
32.0287

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.40e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
noxytiolin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13838

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Noxytiolin

> <SYNONYMS>
Noxitiolina; Noxytiolin; Noxytioline; Noxytiolinum

> <INTERNATIONAL_BRANDS>
Noxyflex; Noxyflex S

$$$$