Mrv1533004241523552D          

 25 26  0  0  0  0            999 V2000
   -3.6617    0.1891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9472   -0.2234    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9472   -1.0484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2327    0.1891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5183   -0.2234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8038    0.1891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0893   -0.2234    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0893   -1.0484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8038   -1.4609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8038   -2.2859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0893   -2.6984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6252   -2.2859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6252   -1.4609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3396   -1.0484    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3396   -0.2234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6252    0.1891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6252    1.0141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3396    1.4266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0541    1.0141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0541    0.1891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3396    2.2516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3396    3.0766    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1646    2.2516    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5146    2.2516    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1682    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  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  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
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
  7 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001039

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(C=C2)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C18H19F3N2S.ClH/c1-22(2)10-5-11-23-14-6-3-4-7-16(14)24-17-9-8-13(12-15(17)23)18(19,20)21;/h3-4,6-9,12H,5,10-11H2,1-2H3;1H

> <INCHI_KEY>
FTNWXGFYRHWUKG-UHFFFAOYSA-N

> <FORMULA>
C18H20ClF3N2S

> <MOLECULAR_WEIGHT>
388.88

> <EXACT_MASS>
388.098782

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
34.60180479155789

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
dimethyl({3-[2-(trifluoromethyl)-10H-phenothiazin-10-yl]propyl})amine hydrochloride

> <ALOGPS_LOGP>
4.95

> <JCHEM_LOGP>
4.808804047666666

> <ALOGPS_LOGS>
-5.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.196976786458706

> <JCHEM_POLAR_SURFACE_AREA>
6.48

> <JCHEM_REFRACTIVITY>
94.92520000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.80e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
triflupromazine hydrochloride

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT001039

> <NAME>
Triflupromazine hydrochloride

> <DRUG_DRUGBANK_ID>
DB00508

> <DRUG_NAME>
Triflupromazine

> <CAS_NUMBER>
1098-60-8

> <UNII>
9E75N4A5HM

$$$$