Mrv1533007211511022D          

 22 24  0  0  0  0            999 V2000
    5.7157    2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5722   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5722   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5722    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0012    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0012    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5722    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578    0.8250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.7157    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  8  7  2  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 14  1  1  0  0  0  0
 14  7  1  0  0  0  0
 14 13  2  0  0  0  0
 15  2  1  0  0  0  0
 15 13  1  0  0  0  0
 16  5  2  0  0  0  0
 17  8  1  0  0  0  0
 17 15  2  0  0  0  0
 18  6  2  0  0  0  0
 18 16  1  0  0  0  0
 19  9  1  0  0  0  0
 19 10  1  0  0  0  0
 20 11  1  0  0  0  0
 20 12  1  0  0  0  0
 20 16  1  0  0  0  0
 21 17  1  0  0  0  0
 21 18  1  0  0  0  0
  1 22  1  0  0  0  0
M  CHG  1  19   1
M  END
> <DATABASE_ID>
DBMET01389

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=C(SC2=CC=CC=C2N2CC[NH2+]CC2)C=CC(CO)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H22N2OS/c1-14-12-15(13-21)6-7-17(14)22-18-5-3-2-4-16(18)20-10-8-19-9-11-20/h2-7,12,19,21H,8-11,13H2,1H3/p+1

> <INCHI_KEY>
INVFGIUFVDSKAT-UHFFFAOYSA-O

> <FORMULA>
C18H23N2OS

> <MOLECULAR_WEIGHT>
315.45

> <EXACT_MASS>
315.152560963

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
36.3570552030014

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(2-{[4-(hydroxymethyl)-2-methylphenyl]sulfanyl}phenyl)piperazin-1-ium

> <ALOGPS_LOGP>
0.92

> <JCHEM_LOGP>
3.4801824019999996

> <ALOGPS_LOGS>
-5.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.006839176613045

> <JCHEM_PKA_STRONGEST_BASIC>
8.846231818063702

> <JCHEM_POLAR_SURFACE_AREA>
40.08

> <JCHEM_REFRACTIVITY>
107.1981

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.26e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(2-{[4-(hydroxymethyl)-2-methylphenyl]sulfanyl}phenyl)piperazin-1-ium

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01389

> <NAME>
Vortioxetine Metabolite 1

$$$$