Mrv1718003271816552D          

 22 23  0  0  0  0            999 V2000
   -2.1729   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8874   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8874   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1729   -2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4584   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4584   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6020   -2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7439   -2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7439   -0.4124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7439    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0294    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0294    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7439    2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4584    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4584    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6848    0.4124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6848   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3994   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1139   -0.4124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1139    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3994    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -2.0330    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  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
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  2  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 21 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001117

> <DATABASE_NAME>
drugbank

> <SMILES>
Br.CC1=CC=C(SC2=CC=CC=C2N2CCNCC2)C(C)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H22N2S.BrH/c1-14-7-8-17(15(2)13-14)21-18-6-4-3-5-16(18)20-11-9-19-10-12-20;/h3-8,13,19H,9-12H2,1-2H3;1H

> <INCHI_KEY>
VNGRUFUIHGGOOM-UHFFFAOYSA-N

> <FORMULA>
C18H23BrN2S

> <MOLECULAR_WEIGHT>
379.36

> <EXACT_MASS>
378.076533

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
34.581473772484216

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-{2-[(2,4-dimethylphenyl)sulfanyl]phenyl}piperazine hydrobromide

> <ALOGPS_LOGP>
4.51

> <JCHEM_LOGP>
4.7609535586666665

> <ALOGPS_LOGS>
-4.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.84631496768157

> <JCHEM_POLAR_SURFACE_AREA>
15.27

> <JCHEM_REFRACTIVITY>
94.0085

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.62e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
vortioxetine hydrobromide

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT001117

> <NAME>
Vortioxetine hydrobromide

> <DRUG_DRUGBANK_ID>
DB09068

> <DRUG_NAME>
Vortioxetine

> <CAS_NUMBER>
960203-27-4

> <UNII>
TKS641KOAY

$$$$