1136
  -OEChem-10051720063D

 18 18  0     0  0  0  0  0  0999 V2000
   -0.9843   -1.7496   -0.0051 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3838    0.5618   -0.9383 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9821    0.6144   -0.3192 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3621   -0.6088    0.9272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0365   -0.3990    0.3972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7017    0.7638    0.1768 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3986   -0.6491   -0.1925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2018    2.1343    0.4092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2381   -0.6678   -0.4552 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4167   -1.5361    1.5103 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6052    0.2077    1.6177 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1984   -1.4716   -0.8867 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4036   -0.7906    0.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0344    2.8394    0.5041 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3871    2.1996    1.3289 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4198    2.4636   -0.4286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1863   -1.0283   -0.8298 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6127    1.2824   -0.3267 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  9  1  0  0  0  0
  2  7  1  0  0  0  0
  2 18  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  2  0  0  0  0
  6  8  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02969

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=C(CCO)SC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C6H9NOS/c1-5-6(2-3-8)9-4-7-5/h4,8H,2-3H2,1H3

> <INCHI_KEY>
BKAWJIRCKVUVED-UHFFFAOYSA-N

> <FORMULA>
C6H9NOS

> <MOLECULAR_WEIGHT>
143.207

> <EXACT_MASS>
143.040484605

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0001303211769569023

> <JCHEM_AVERAGE_POLARIZABILITY>
14.923318009148648

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(4-methyl-1,3-thiazol-5-yl)ethan-1-ol

> <ALOGPS_LOGP>
0.67

> <JCHEM_LOGP>
0.4171596229999998

> <ALOGPS_LOGS>
-1.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.619949149474245

> <JCHEM_PKA_STRONGEST_BASIC>
3.1150787325803235

> <JCHEM_POLAR_SURFACE_AREA>
33.120000000000005

> <JCHEM_REFRACTIVITY>
37.323299999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.26e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

$$$$