5289510
  -OEChem-10051720083D

 20 20  0     1  0  0  0  0  0999 V2000
    1.2356   -0.2560   -1.4261 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7592    0.3096    1.0509 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2192    0.4956   -0.4213 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1762   -0.4366    0.3477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5617    1.9614   -0.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2482    0.2109   -0.1296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9219   -1.9143    0.0754 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5392   -0.3520   -0.3159 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0968   -0.0186    0.9472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4113    0.3383   -1.4921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2112   -0.2016    0.0705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0890   -0.2597    1.4272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9171    2.6353   -0.7035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6009    2.1799   -0.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4276    2.1988    0.9330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6834   -2.5221    0.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9684   -2.1296   -0.9968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9462   -2.2343    0.4530 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5331   -0.6387   -0.6285 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7150    0.0014    1.8345 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2  6  2  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 10  1  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  2  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03087

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC[C@@H](C)C1=NC=CS1

> <INCHI_IDENTIFIER>
InChI=1S/C7H11NS/c1-3-6(2)7-8-4-5-9-7/h4-6H,3H2,1-2H3/t6-/m1/s1

> <INCHI_KEY>
MHJSWOZJMPIGJQ-ZCFIWIBFSA-N

> <FORMULA>
C7H11NS

> <MOLECULAR_WEIGHT>
141.234

> <EXACT_MASS>
141.061220047

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.00021938279895455343

> <JCHEM_AVERAGE_POLARIZABILITY>
15.764185082856054

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2R)-butan-2-yl]-1,3-thiazole

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
2.443194117333333

> <ALOGPS_LOGS>
-2.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.341297860238959

> <JCHEM_POLAR_SURFACE_AREA>
12.89

> <JCHEM_REFRACTIVITY>
39.5095

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.67e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

$$$$