Mrv1652304272018502D          

 13 14  0  0  0  0            999 V2000
   -3.1472    3.4671    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
    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
    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    2.2296    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
   -2.4328    1.4046    0.0000 N   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  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  8  2  0  0  0  0
  6  9  2  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  2  3  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
M  END
> <DATABASE_ID>
CDB005733

> <DATABASE_NAME>
CDB

> <SMILES>
CCCN=C1NC2=CC=CC=C2S1

> <INCHI_IDENTIFIER>
InChI=1S/C10H12N2S/c1-2-7-11-10-12-8-5-3-4-6-9(8)13-10/h3-6H,2,7H2,1H3,(H,11,12)

> <INCHI_KEY>
GYOABOCBMBUFQN-UHFFFAOYSA-N

> <FORMULA>
C10H12N2S

> <MOLECULAR_WEIGHT>
192.28

> <EXACT_MASS>
192.072119568

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
21.64645412705291

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(2,3-dihydro-1,3-benzothiazol-2-ylidene)propan-1-amine

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
3.105182391666666

> <ALOGPS_LOGS>
-2.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
1.585635121484838

> <JCHEM_POLAR_SURFACE_AREA>
24.39

> <JCHEM_REFRACTIVITY>
58.933900000000015

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.75e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(3H-1,3-benzothiazol-2-ylidene)propan-1-amine

> <JCHEM_VEBER_RULE>
1

> <Cannabis Database ID>
CDB005733

> <GENERIC_NAME>
2-(Propylamino)benzothiazole

$$$$