Mrv1909 08112015222D          

 24 25  0  0  0  0            999 V2000
    2.7917    2.4574    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8585   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8585   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1159   -2.4752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1159   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4147   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4147   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7134   -2.4752    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7134   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0291   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0291   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6891   -2.4752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4317   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4317   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7303   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7134    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0291    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0291    1.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7303    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7303    1.6501    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7303    2.4752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4729    1.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1516   -0.8257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8585   -1.2377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 15 10  1  0  0  0  0
  3  4  2  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  9 16  1  0  0  0  0
  8 11  1  0  0  0  0
 16 17  1  0  0  0  0
 10  9  1  0  0  0  0
 17 18  1  0  0  0  0
  9  6  1  0  0  0  0
 17 19  1  1  0  0  0
  4  7  1  0  0  0  0
 18 20  1  0  0  0  0
  6  5  1  0  0  0  0
 20 21  1  0  0  0  0
  5  2  2  0  0  0  0
 20 22  1  0  0  0  0
  2  3  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002963

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.COC1=CC2=C(SC3=C(C=CC=C3)N2C[C@H](C)CN(C)C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H24N2OS.ClH/c1-14(12-20(2)3)13-21-16-7-5-6-8-18(16)23-19-10-9-15(22-4)11-17(19)21;/h5-11,14H,12-13H2,1-4H3;1H/t14-;/m1./s1

> <INCHI_KEY>
ODLGFPIWRAEFAN-PFEQFJNWSA-N

> <FORMULA>
C19H25ClN2OS

> <MOLECULAR_WEIGHT>
364.93

> <EXACT_MASS>
364.1376123

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9962243749808862

> <JCHEM_AVERAGE_POLARIZABILITY>
36.76568785447925

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
4.84

> <JCHEM_LOGP>
4.252607859666666

> <ALOGPS_LOGS>
-4.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.421368308045276

> <JCHEM_POLAR_SURFACE_AREA>
15.71

> <JCHEM_REFRACTIVITY>
99.83109999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.25e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
unii-71TH42O2CQ

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT002963

> <NAME>
Methotrimeprazine hydrochloride

> <DRUG_DRUGBANK_ID>
DB01403

> <DRUG_NAME>
Methotrimeprazine

> <CAS_NUMBER>
1236-99-3

> <UNII>
42BB1Y2586

$$$$