Mrv1652304272018502D          

 15 17  0  0  0  0            999 V2000
   -3.8617    2.2296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1472    2.6421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8617    1.4046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4328    2.2296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1472    0.9921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4328    1.4046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7182    0.9921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9646    1.3276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6320    0.1715    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
M  END
> <DATABASE_ID>
CDB005734

> <DATABASE_NAME>
CDB

> <SMILES>
S1C2=CC=CC=C2N=C1C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H9NS/c1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13/h1-9H

> <INCHI_KEY>
XBHOUXSGHYZCNH-UHFFFAOYSA-N

> <FORMULA>
C13H9NS

> <MOLECULAR_WEIGHT>
211.28

> <EXACT_MASS>
211.045570468

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
23.213629739839707

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-phenyl-1,3-benzothiazole

> <ALOGPS_LOGP>
4.29

> <JCHEM_LOGP>
4.138242014666666

> <ALOGPS_LOGS>
-3.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.040504926733047

> <JCHEM_POLAR_SURFACE_AREA>
12.89

> <JCHEM_REFRACTIVITY>
72.2303

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.42e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-phenylbenzthiazole

> <JCHEM_VEBER_RULE>
1

> <Cannabis Database ID>
CDB005734

> <GENERIC_NAME>
Phenylbenzothiazole

$$$$