Mrv1909 01202020472D          

 24 25  0  0  0  0            999 V2000
   -1.6076    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6076    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8930    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8930    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1786    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1786    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5358    2.4750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5359    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2503    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2503    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9648    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6793    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6793    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9648    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3938    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3938    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5359    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2503   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9648    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2503   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9648   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9648   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6793   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3938    0.6187    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
 10 11  1  0  0  0  0
  5  6  1  0  0  0  0
 11 12  2  0  0  0  0
  1  2  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  2  3  1  0  0  0  0
 13 15  1  0  0  0  0
  3  6  2  0  0  0  0
 15 16  1  0  0  0  0
  5  8  1  0  0  0  0
  8 17  1  0  0  0  0
  6  7  1  0  0  0  0
 17 18  1  0  0  0  0
  7 10  1  0  0  0  0
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  9  8  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
  5  4  2  0  0  0  0
 21 22  1  0  0  0  0
  9 10  2  0  0  0  0
 21 23  1  0  0  0  0
  4  1  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001681

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.CCC1=CC2=C(SC3=CC=CC=C3N2CC(C)CN(C)C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H26N2S.ClH/c1-5-16-10-11-20-18(12-16)22(14-15(2)13-21(3)4)17-8-6-7-9-19(17)23-20;/h6-12,15H,5,13-14H2,1-4H3;1H

> <INCHI_KEY>
ZVSKDFRXWJPINY-UHFFFAOYSA-N

> <FORMULA>
C20H27ClN2S

> <MOLECULAR_WEIGHT>
362.96

> <EXACT_MASS>
362.1583478

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.996224375003975

> <JCHEM_AVERAGE_POLARIZABILITY>
38.26503011326771

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[3-(2-ethyl-10H-phenothiazin-10-yl)-2-methylpropyl]dimethylamine hydrochloride

> <ALOGPS_LOGP>
5.65

> <JCHEM_LOGP>
5.368269179666667

> <ALOGPS_LOGS>
-5.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.421368309427491

> <JCHEM_POLAR_SURFACE_AREA>
6.48

> <JCHEM_REFRACTIVITY>
103.0101

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.59e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzoxonium chloride

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT001681

> <NAME>
Etymemazine hydrochloride

> <DRUG_DRUGBANK_ID>
DB11517

> <DRUG_NAME>
Etymemazine

> <CAS_NUMBER>
3737-33-5

> <UNII>
A7002E7T2Z

$$$$