Mrv1572004221606342D          

 31 32  0  0  0  0            999 V2000
    3.8662    3.0967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7404   -0.5268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4549   -0.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6045    2.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8163    1.6686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5983   -0.5268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8838   -1.7643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1673    1.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3791    0.9690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3128   -0.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5983   -2.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    0.7107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1175   -0.5268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0260   -0.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6885    0.2982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030   -0.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4290    2.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8838   -0.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5546    0.9978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3128   -1.7643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1694   -0.5268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1175    0.2982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0272   -2.1768    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6885   -0.5268    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1694    0.2982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9420    0.3269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4591    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4591   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6341    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2841   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4591   -0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  2  0  0  0  0
 10  6  1  0  0  0  0
 11  7  2  0  0  0  0
 14  2  1  0  0  0  0
 15 12  1  0  0  0  0
 16 13  1  0  0  0  0
 17  1  1  0  0  0  0
 17  4  2  0  0  0  0
 17  5  1  0  0  0  0
 18  6  2  0  0  0  0
 18  7  1  0  0  0  0
 19  8  2  0  0  0  0
 19  9  1  0  0  0  0
 20 10  2  0  0  0  0
 20 11  1  0  0  0  0
 21  3  1  0  0  0  0
 21 18  1  0  0  0  0
 22 12  1  0  0  0  0
 22 13  1  0  0  0  0
 22 19  1  0  0  0  0
 23 20  1  0  0  0  0
 24 14  1  0  0  0  0
 24 15  1  0  0  0  0
 24 16  1  0  0  0  0
 25 21  2  0  0  0  0
 26 22  1  0  0  0  0
 31 27  1  0  0  0  0
 31 28  1  0  0  0  0
 31 29  2  0  0  0  0
 31 30  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM020272

> <DATABASE_NAME>
chemdb

> <SMILES>
OS(O)(=O)=O.CC1=CC=C(C=C1)C1(O)CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C22H26FNO2.H2O4S/c1-17-4-8-19(9-5-17)22(26)12-15-24(16-13-22)14-2-3-21(25)18-6-10-20(23)11-7-18;1-5(2,3)4/h4-11,26H,2-3,12-16H2,1H3;(H2,1,2,3,4)

> <INCHI_KEY>
XZWQFUUBBJGWIB-UHFFFAOYSA-N

> <FORMULA>
C22H28FNO6S

> <MOLECULAR_WEIGHT>
453.53

> <EXACT_MASS>
453.162136963

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
39.98836658574652

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(4-fluorophenyl)-4-[4-hydroxy-4-(4-methylphenyl)piperidin-1-yl]butan-1-one; sulfuric acid

> <ALOGPS_LOGP>
3.41

> <JCHEM_LOGP>
3.570490513666668

> <ALOGPS_LOGS>
-4.54

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.398430401321935

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.024161228519674

> <JCHEM_PKA_STRONGEST_BASIC>
8.168802883453642

> <JCHEM_POLAR_SURFACE_AREA>
40.540000000000006

> <JCHEM_REFRACTIVITY>
102.82829999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.02e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
moperone; sulfuric acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Moperone

> <CAS>
1050-79-9

$$$$