5251503
  -OEChem-10061700313D

 15 14  0     0  0  0  0  0  0999 V2000
    0.7738    2.1686    0.0032 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7994   -0.7749    0.0091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5201   -0.2356   -0.0056 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8248   -0.2501    0.0027 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8720    0.2966   -0.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6580    0.4913    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9350   -1.6959   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4565   -1.2468   -0.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0247    0.8889   -0.9152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0222    0.9249    0.8737 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6952    0.2730    0.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4581   -2.0922   -0.9012 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4454   -2.0982    0.8895 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9942   -1.9632    0.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5648   -1.3380    0.7660 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  5  1  0  0  0  0
  2 15  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13838

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$