D26
  Mrv0541 02241213322D          

 16 18  0  0  0  0            999 V2000
    5.9732    1.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6407    1.2848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4253    1.5397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3058    1.2848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7602    1.5397    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5052    2.3244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9901    2.9918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6546    3.7455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1395    4.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9600    4.3267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2955    3.5730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8106    2.9056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3857    0.5002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6802    2.3244    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.0927    1.0548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5607    0.5002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  2  3  1  0  0  0  0
  2 13  2  0  0  0  0
  3 14  1  0  0  0  0
  3 15  2  0  0  0  0
  4 16  1  0  0  0  0
  5  6  2  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  2  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 13 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07614

> <DATABASE_NAME>
drugbank

> <SMILES>
N1C=CC(=N1)C1=CN=C(S1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H9N3S/c1-2-4-9(5-3-1)12-13-8-11(16-12)10-6-7-14-15-10/h1-8H,(H,14,15)

> <INCHI_KEY>
NRAHRUHGPGBWSI-UHFFFAOYSA-N

> <FORMULA>
C12H9N3S

> <MOLECULAR_WEIGHT>
227.285

> <EXACT_MASS>
227.051717993

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.1201827336656029e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
24.207124315910765

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-phenyl-5-(1H-pyrazol-3-yl)-1,3-thiazole

> <ALOGPS_LOGP>
2.81

> <JCHEM_LOGP>
2.990774611999999

> <ALOGPS_LOGS>
-3.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.571897614873778

> <JCHEM_PKA_STRONGEST_BASIC>
2.0436104727248074

> <JCHEM_POLAR_SURFACE_AREA>
41.57

> <JCHEM_REFRACTIVITY>
74.6037

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.22e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07614

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
PHENYL-5-(1H-PYRAZOL-3-YL)-1,3-THIAZOLE

$$$$