9966051
  -OEChem-03271816543D

 43 45  0     0  0  0  0  0  0999 V2000
    0.2033    0.1846   -1.4480 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4973    0.2127    0.0879 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1984    2.5037    0.0051 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4665    0.3711   -1.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8047    0.9443    1.3217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7785    1.8497   -1.2333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1419    2.4023    1.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7660   -0.9788    0.1516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5215   -1.1453   -0.4938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2763   -2.0692    0.8859 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1793   -2.3483   -0.4081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5756   -3.2722    0.9717 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7411    0.4319   -0.5753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3477   -3.4117    0.3247 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9778    0.2792   -1.2056 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6894    0.7876    0.7739 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1578    0.4813   -0.4894 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1035    0.8364    0.8584 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8693    0.9897    1.4899 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0882   -0.1013   -2.6476 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3646    1.0524    1.6247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3853   -0.1758   -0.7570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0747   -0.0541   -1.9369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9448    0.9193    2.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6486    0.4662    1.8350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9008    2.3620   -1.6472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5802    1.9378   -1.9745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4719    2.8993    1.9292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2450    2.9312    0.6639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3906    3.4873   -0.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2347   -1.9864    1.3942 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1341   -2.4879   -0.9088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9865   -4.1009    1.5409 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1967   -4.3492    0.3899 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7414    0.9224    1.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1236    0.3652   -0.9756 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8135    1.2697    2.5386 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6076    0.6494   -3.2838 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1326   -0.1723   -2.9718 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6321   -1.0808   -2.8255 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7009    2.0877    1.5104 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2218    0.8469    2.6910 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1577    0.3834    1.2734 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 13  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 30  1  0  0  0  0
  4  6  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5  7  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 11 14  1  0  0  0  0
 11 32  1  0  0  0  0
 12 14  2  0  0  0  0
 12 33  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 34  1  0  0  0  0
 15 17  1  0  0  0  0
 15 20  1  0  0  0  0
 16 19  2  0  0  0  0
 16 35  1  0  0  0  0
 17 18  2  0  0  0  0
 17 36  1  0  0  0  0
 18 19  1  0  0  0  0
 18 21  1  0  0  0  0
 19 37  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
M  END
> <DATABASE_ID>
DB09068

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/YQNWZWMKLDQSAC-UHFFFAOYSA-N/SDF?record_type=3d

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H22N2S/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

> <INCHI_KEY>
YQNWZWMKLDQSAC-UHFFFAOYSA-N

> <FORMULA>
C18H22N2S

> <MOLECULAR_WEIGHT>
298.45

> <EXACT_MASS>
298.15036989

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
34.91572947486042

> <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

> <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>
94.00850000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.62e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
vortioxetine

> <JCHEM_VEBER_RULE>
1

$$$$