Mrv1572004201615482D          

 13 14  0  0  0  0            999 V2000
    4.2032   -0.2916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7044   -3.4197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1893   -2.7523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8839   -3.3335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0333   -1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4186   -0.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8538   -1.9986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387   -1.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5484   -2.5798    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0837   -0.5465    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    0.7634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1637   -1.3312    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  6  1  1  0  0  0  0
  7  3  1  0  0  0  0
  7  5  2  0  0  0  0
  8  6  2  0  0  0  0
  9  7  1  0  0  0  0
 10  4  2  0  0  0  0
 10  5  1  0  0  0  0
 11  8  1  0  0  0  0
 11  9  2  0  0  0  0
 12  8  1  0  0  0  0
 13  6  1  0  0  0  0
 13  9  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM016036

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1=C(O)N=C(S1)C1=CN=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H8N2OS/c1-6-8(12)11-9(13-6)7-3-2-4-10-5-7/h2-5,12H,1H3

> <INCHI_KEY>
XJTFUXZJRDKVKA-UHFFFAOYSA-N

> <FORMULA>
C9H8N2OS

> <MOLECULAR_WEIGHT>
192.24

> <EXACT_MASS>
192.03573406

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
19.565851812870164

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.86

> <JCHEM_LOGP>
2.3758894363333334

> <ALOGPS_LOGS>
-2.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.368169484883188

> <JCHEM_PKA_STRONGEST_BASIC>
3.9896831207861436

> <JCHEM_POLAR_SURFACE_AREA>
46.010000000000005

> <JCHEM_REFRACTIVITY>
61.5618

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.38e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-methyl-2-(pyridin-3-yl)-1,3-thiazol-4-ol

> <JCHEM_VEBER_RULE>
0

> <NAME>
Yellow OB

> <CAS>
131-79-3

$$$$