Mrv1909 02222116182D          

 32 35  0  0  0  0            999 V2000
    3.5723    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.6187    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164    0.3167    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    1.7457    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.2687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723   -2.6812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.6812    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.2062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.5062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  3  1  0  0  0  0
  6  2  1  0  0  0  0
  8  7  2  0  0  0  0
  9  3  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 15 14  1  0  0  0  0
 17  7  1  0  0  0  0
 17 16  2  0  0  0  0
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 20 16  1  0  0  0  0
 20 18  1  0  0  0  0
 21  6  2  0  0  0  0
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 25 23  1  0  0  0  0
 26 23  1  0  0  0  0
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 28 12  1  0  0  0  0
 28 13  1  0  0  0  0
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 30 21  1  0  0  0  0
 30 22  1  0  0  0  0
 31  5  1  0  0  0  0
 30 32  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03258

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]\C(CCN1CCN(CCO)CC1)=C1/C2=CC=CC=C2S(=O)C2=C1C=C(C=C2)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C23H25F3N2O2S/c24-23(25,26)17-7-8-22-20(16-17)18(19-4-1-2-6-21(19)31(22)30)5-3-9-27-10-12-28(13-11-27)14-15-29/h1-2,4-8,16,29H,3,9-15H2/b18-5-

> <INCHI_KEY>
ORRGMCAGRRAHMT-DVZOWYKESA-N

> <FORMULA>
C23H25F3N2O2S

> <MOLECULAR_WEIGHT>
450.52

> <EXACT_MASS>
450.158883716

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.8989572772447694

> <JCHEM_AVERAGE_POLARIZABILITY>
44.881958927499944

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(9Z)-9-{3-[4-(2-hydroxyethyl)piperazin-1-yl]propylidene}-2-(trifluoromethyl)-9H-10lambda4-thioxanthen-10-one

> <JCHEM_LOGP>
3.122645678333333

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.593097837172973

> <JCHEM_PKA_STRONGEST_BASIC>
7.9491715234242095

> <JCHEM_POLAR_SURFACE_AREA>
43.78

> <JCHEM_REFRACTIVITY>
129.54090000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
disodium dexamethasone phosphate(2-)

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03258

> <NAME>
Flupentixol sulfoxide

$$$$