Mrv1652312081619482D          

 16 16  0  0  0  0            999 V2000
    0.7621    0.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7621   -0.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4766   -0.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4766   -1.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7621   -1.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0476   -1.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0476   -0.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6668   -0.2750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6668    0.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3813    0.9625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3813    1.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6668    2.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0476    1.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0476    0.9625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6668   -1.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4801    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  9 14  1  0  0  0  0
  6 15  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001664

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.CC1=CC=CC(C)=C1NC1=NCCCS1

> <INCHI_IDENTIFIER>
InChI=1S/C12H16N2S.ClH/c1-9-5-3-6-10(2)11(9)14-12-13-7-4-8-15-12;/h3,5-6H,4,7-8H2,1-2H3,(H,13,14);1H

> <INCHI_KEY>
QYEFBJRXKKSABU-UHFFFAOYSA-N

> <FORMULA>
C12H17ClN2S

> <MOLECULAR_WEIGHT>
256.79

> <EXACT_MASS>
256.0800974

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
24.76194827591346

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(2,6-dimethylphenyl)-5,6-dihydro-4H-1,3-thiazin-2-amine hydrochloride

> <ALOGPS_LOGP>
3.23

> <JCHEM_LOGP>
3.6327140153333324

> <ALOGPS_LOGS>
-2.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
6.941358075703275

> <JCHEM_POLAR_SURFACE_AREA>
24.39

> <JCHEM_REFRACTIVITY>
68.8221

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.61e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
xylazine hydrochloride

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT001664

> <NAME>
Xylazine hydrochloride

> <DRUG_DRUGBANK_ID>
DB11477

> <DRUG_NAME>
Xylazine

> <CAS_NUMBER>
23076-35-9

> <UNII>
NGC3S0882S

$$$$