15689
  -OEChem-10051719533D

 12 12  0     0  0  0  0  0  0999 V2000
   -0.1082   -1.4349    0.1892 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1039    1.1528   -0.0282 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1532   -0.0568   -0.0849 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6211   -0.5723   -0.2630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3264    0.8510    0.1738 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7986    0.0603    0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5023   -0.9880    0.2320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7544   -0.6295   -1.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9354    1.5542   -0.4043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5765    1.0008    1.2316 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6081   -0.9625   -0.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7460    0.7584   -0.1972 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  6  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02335

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC1=NCCS1

> <INCHI_IDENTIFIER>
InChI=1S/C3H6N2S/c4-3-5-1-2-6-3/h1-2H2,(H2,4,5)

> <INCHI_KEY>
REGFWZVTTFGQOJ-UHFFFAOYSA-N

> <FORMULA>
C3H6N2S

> <MOLECULAR_WEIGHT>
102.158

> <EXACT_MASS>
102.025168892

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
12

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9949614415775881

> <JCHEM_AVERAGE_POLARIZABILITY>
10.07634480507732

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,5-dihydro-1,3-thiazol-2-amine

> <ALOGPS_LOGP>
-0.24

> <JCHEM_LOGP>
0.20592619300000006

> <ALOGPS_LOGS>
-0.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.295499951965768

> <JCHEM_POLAR_SURFACE_AREA>
38.379999999999995

> <JCHEM_REFRACTIVITY>
27.695300000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.22e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

$$$$