9878913
  -OEChem-10051722503D

 41 43  0     0  0  0  0  0  0999 V2000
    0.4790    0.0632   -1.6940 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5754    2.1146    0.2795 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2729    0.3719   -0.1921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4502    1.1631    1.1137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6393    0.1233   -0.8504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2786    2.4268    0.8810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4200    1.4289   -1.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4918   -0.9154    0.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2633   -1.1457   -0.6048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0375   -1.8844    0.8595 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4179   -2.3426   -0.3828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3561   -3.0812    1.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1285   -3.3103    0.4601 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0185    0.3864   -0.8489 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0046    0.8864    0.4513 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2288    0.1370   -1.4921 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4204    0.8900    0.4702 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2071    1.1386    1.1117 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4313    0.3891   -0.8316 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7060    1.1603    1.1758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7408    1.0449   -0.8702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4704    1.4406    1.5213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9448    0.5538    1.8807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2405   -0.5795   -0.2598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5023   -0.3368   -1.8369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4443    2.9352    1.8372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7311    3.1310    0.2430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9213    2.0906   -1.7223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4130    1.2139   -1.4136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0975    1.5110    0.9153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9915   -1.7334    1.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3724   -2.5506   -0.8603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7815   -3.8350    1.7373 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4009   -4.2429    0.6316 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716    1.0935    0.9688 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2563   -0.2544   -2.5060 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1856    1.5284    2.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3702    0.1895   -1.3412 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6011    1.9882    1.8852 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0291    0.2688    1.7224 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4932    1.4428    0.4685 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 14  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 30  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 21  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
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 13 34  1  0  0  0  0
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 17 18  2  0  0  0  0
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 17 20  1  0  0  0  0
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 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12641

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=CC=C(SC2=CC=CC=C2C2CCNCC2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H21NS/c1-14-6-8-16(9-7-14)20-18-5-3-2-4-17(18)15-10-12-19-13-11-15/h2-9,15,19H,10-13H2,1H3

> <INCHI_KEY>
CVASBKDYSQKLSO-UHFFFAOYSA-N

> <FORMULA>
C18H21NS

> <MOLECULAR_WEIGHT>
283.43

> <EXACT_MASS>
283.139470854

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
33.206015704622814

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{2-[(4-methylphenyl)sulfanyl]phenyl}piperidine

> <ALOGPS_LOGP>
4.60

> <JCHEM_LOGP>
4.780481582

> <ALOGPS_LOGS>
-5.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.027517489017312

> <JCHEM_POLAR_SURFACE_AREA>
12.03

> <JCHEM_REFRACTIVITY>
89.20429999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.95e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tedatioxetine

> <JCHEM_VEBER_RULE>
1

$$$$