Mrv1572004221605092D          

 24 26  0  0  0  0            999 V2000
   -1.5395    2.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020    4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6480    4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4105    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355    5.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9355    6.5704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    6.5704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9355    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    2.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9355    5.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    5.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    5.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4105    5.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1730    5.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020    5.8559    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020    2.9980    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1730    4.4270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1730    2.9980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    5.8559    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
 10  9  2  0  0  0  0
 12 11  1  0  0  0  0
 14  9  1  0  0  0  0
 14 13  2  0  0  0  0
 15  7  2  0  0  0  0
 16 13  1  0  0  0  0
 17  8  2  0  0  0  0
 17 15  1  0  0  0  0
 18 10  1  0  0  0  0
 18 16  2  0  0  0  0
 19 11  1  0  0  0  0
 20 14  1  0  0  0  0
 21  3  1  0  0  0  0
 21  4  1  0  0  0  0
 21 12  1  0  0  0  0
 22 15  1  0  0  0  0
 22 16  1  0  0  0  0
 22 19  1  0  0  0  0
 23 19  2  0  0  0  0
 24 17  1  0  0  0  0
 24 18  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM018808

> <DATABASE_NAME>
chemdb

> <SMILES>
CCN(CC)CCC(=O)N1C2=CC=CC=C2SC2=C1C=C(Cl)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C19H21ClN2OS/c1-3-21(4-2)12-11-19(23)22-15-7-5-6-8-17(15)24-18-10-9-14(20)13-16(18)22/h5-10,13H,3-4,11-12H2,1-2H3

> <INCHI_KEY>
ZZKWNLZUYAGVOT-UHFFFAOYSA-N

> <FORMULA>
C19H21ClN2OS

> <MOLECULAR_WEIGHT>
360.9

> <EXACT_MASS>
360.1063122

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
39.147030001474754

> <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-(diethylamino)propan-1-one

> <ALOGPS_LOGP>
4.66

> <JCHEM_LOGP>
4.394656158666666

> <ALOGPS_LOGS>
-5.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.45539662128285

> <JCHEM_PKA_STRONGEST_BASIC>
9.701606919282858

> <JCHEM_POLAR_SURFACE_AREA>
23.55

> <JCHEM_REFRACTIVITY>
102.87099999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.76e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(2-chlorophenothiazin-10-yl)-3-(diethylamino)propan-1-one

> <JCHEM_VEBER_RULE>
1

> <NAME>
Chloracizine

> <CAS>
800-22-6

$$$$