Mrv1572004221605202D          

 28 32  0  0  0  0            999 V2000
    4.2135    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7718    5.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2869    4.5680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    7.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    6.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2869    5.9029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0734    5.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7878    6.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    6.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7878    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    6.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5023    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    5.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    6.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    7.2979    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0734    4.8229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5023    5.6479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    4.8229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    3.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    5.6479    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  3  1  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
 10  3  1  0  0  0  0
 11  9  1  0  0  0  0
 13 12  1  0  0  0  0
 16  7  1  0  0  0  0
 16 14  2  0  0  0  0
 17  4  1  0  0  0  0
 17 15  1  0  0  0  0
 18  5  2  0  0  0  0
 19 14  1  0  0  0  0
 20  6  2  0  0  0  0
 20 18  1  0  0  0  0
 21  8  1  0  0  0  0
 21 19  2  0  0  0  0
 22  9  1  0  0  0  0
 23 16  1  0  0  0  0
 24 11  1  0  0  0  0
 24 12  1  0  0  0  0
 24 15  1  0  0  0  0
 25 10  1  0  0  0  0
 25 13  1  0  0  0  0
 25 17  1  0  0  0  0
 26 18  1  0  0  0  0
 26 19  1  0  0  0  0
 26 22  1  0  0  0  0
 27 22  2  0  0  0  0
 28 20  1  0  0  0  0
 28 21  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM018980

> <DATABASE_NAME>
chemdb

> <SMILES>
ClC1=CC2=C(SC3=CC=CC=C3N2C(=O)CCN2CCN3CCCC3C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H24ClN3OS/c23-16-7-8-21-19(14-16)26(18-5-1-2-6-20(18)28-21)22(27)9-11-24-12-13-25-10-3-4-17(25)15-24/h1-2,5-8,14,17H,3-4,9-13,15H2

> <INCHI_KEY>
ZQTOZLYOIRKCPL-UHFFFAOYSA-N

> <FORMULA>
C22H24ClN3OS

> <MOLECULAR_WEIGHT>
413.96

> <EXACT_MASS>
413.1328613

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
44.59926712624253

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(2-chloro-10H-phenothiazin-10-yl)-3-{octahydropyrrolo[1,2-a]piperazin-2-yl}propan-1-one

> <ALOGPS_LOGP>
3.83

> <JCHEM_LOGP>
3.9937243649999994

> <ALOGPS_LOGS>
-4.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.450520288447365

> <JCHEM_PKA_STRONGEST_BASIC>
9.84657637918823

> <JCHEM_POLAR_SURFACE_AREA>
26.79

> <JCHEM_REFRACTIVITY>
116.63509999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.32e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(2-chlorophenothiazin-10-yl)-3-{hexahydro-1H-pyrrolo[1,2-a]piperazin-2-yl}propan-1-one

> <JCHEM_VEBER_RULE>
1

> <NAME>
Azaclorzine

> <CAS>
49864-70-2

$$$$