92G
  Mrv0541 02241213202D          

 13 14  0  0  0  0            999 V2000
    0.1141    2.7460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8285    0.6835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8285    1.5085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1141    1.9210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6004    0.6835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6004    1.5085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1141    0.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1141   -0.5540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5266   -1.8236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5534   -1.0389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2984   -1.8236    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7815   -1.0389    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0115   -2.4910    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  7  1  0  0  0  0
  3  2  2  0  0  0  0
  3  4  1  0  0  0  0
  4  6  2  0  0  0  0
  6  5  1  0  0  0  0
  7  5  2  0  0  0  0
  7  8  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10  8  2  0  0  0  0
 10 11  1  0  0  0  0
 11  9  1  0  0  0  0
 12  9  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07292

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=NC(=CS1)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H8N2OS/c10-9-11-8(5-13-9)6-1-3-7(12)4-2-6/h1-5,12H,(H2,10,11)

> <INCHI_KEY>
QGSJYYIRAFRPIT-UHFFFAOYSA-N

> <FORMULA>
C9H8N2OS

> <MOLECULAR_WEIGHT>
192.238

> <EXACT_MASS>
192.035733578

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0022253350580544967

> <JCHEM_AVERAGE_POLARIZABILITY>
19.662970822157433

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(2-amino-1,3-thiazol-4-yl)phenol

> <ALOGPS_LOGP>
1.94

> <JCHEM_LOGP>
2.216873013333333

> <ALOGPS_LOGS>
-2.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.71911672904113

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.464334581585849

> <JCHEM_PKA_STRONGEST_BASIC>
4.07821463806234

> <JCHEM_POLAR_SURFACE_AREA>
59.14

> <JCHEM_REFRACTIVITY>
52.1852

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.36e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07292

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-(2-amino-1,3-thiazol-4-yl)phenol

$$$$