Mrv1652306031606262D          

 31 34  0  0  0  0            999 V2000
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7568   -1.4284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    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
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9685   -1.1853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0582   -2.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2252   -2.4727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8299   -3.0338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1105   -3.5925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7525   -4.3358    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
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.1105    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    1.5395    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6457   -2.9109    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2173   -5.0175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  5  1  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
 10  3  1  0  0  0  0
 11  4  1  0  0  0  0
 12  4  1  0  0  0  0
 14 13  1  0  0  0  0
 16 15  1  0  0  0  0
 18  7  1  0  0  0  0
 18 17  2  0  0  0  0
 19  5  2  0  0  0  0
 20 17  1  0  0  0  0
 21  6  2  0  0  0  0
 21 19  1  0  0  0  0
 22  8  1  0  0  0  0
 22 20  2  0  0  0  0
 23 18  1  0  0  0  0
 24 23  1  0  0  0  0
 25 23  1  0  0  0  0
 26 23  1  0  0  0  0
 27  9  1  0  0  0  0
 27 11  1  0  0  0  0
 27 13  1  0  0  0  0
 28 10  1  0  0  0  0
 28 14  1  0  0  0  0
 28 15  1  0  0  0  0
 29 12  1  0  0  0  0
 29 19  1  0  0  0  0
 29 20  1  0  0  0  0
 30 16  1  0  0  0  0
 31 21  1  0  0  0  0
 31 22  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM042942

> <DATABASE_NAME>
chemdb

> <SMILES>
OCCN1CCCN(CCCN2C3=CC=CC=C3SC3=C2C=C(C=C3)C(F)(F)F)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C23H28F3N3OS/c24-23(25,26)18-7-8-22-20(17-18)29(19-5-1-2-6-21(19)31-22)12-4-11-27-9-3-10-28(14-13-27)15-16-30/h1-2,5-8,17,30H,3-4,9-16H2

> <INCHI_KEY>
LOHNHQLZFYCAEQ-UHFFFAOYSA-N

> <FORMULA>
C23H28F3N3OS

> <MOLECULAR_WEIGHT>
451.55

> <EXACT_MASS>
451.190518197

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
46.52367741485549

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(4-{3-[2-(trifluoromethyl)-10H-phenothiazin-10-yl]propyl}-1,4-diazepan-1-yl)ethan-1-ol

> <ALOGPS_LOGP>
4.71

> <JCHEM_LOGP>
4.025781353666666

> <ALOGPS_LOGS>
-4.49

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.593173687072703

> <JCHEM_PKA_STRONGEST_BASIC>
8.80080826172478

> <JCHEM_POLAR_SURFACE_AREA>
29.950000000000003

> <JCHEM_REFRACTIVITY>
122.13299999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.48e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
homofenazine

> <JCHEM_VEBER_RULE>
1

> <NAME>
homofenazine

> <CAS>
3833-99-6

$$$$