433
  Mrv1909 05271920002D          

 24 27  0  0  0  0            999 V2000
    7.6226   -0.9572    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8263   -2.5606    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4544    1.3999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0824    2.1920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8263   -0.9764    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7685    1.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4544    2.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1405    1.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0824    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7685    2.5880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1405    0.2117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8263   -0.1843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5124   -1.3725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1405   -1.3725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5124   -2.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1405   -2.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2206   -0.9489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4323   -0.9489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2206   -2.5880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4323   -2.5880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9383   -1.3560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7145   -1.3560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9383   -2.1810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7145   -2.1810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 15  2  0  0  0  0
 13 17  1  0  0  0  0
 14 16  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  2  0  0  0  0
 17 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 23  2  0  0  0  0
 20 24  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02565

> <DATABASE_NAME>
drugbank

> <SMILES>
ClC1=CC2=C(SC3=CC=CC=C3N2CCCN2CCNCC2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H22ClN3S/c20-15-6-7-19-17(14-15)23(16-4-1-2-5-18(16)24-19)11-3-10-22-12-8-21-9-13-22/h1-2,4-7,14,21H,3,8-13H2

> <INCHI_KEY>
ZWIQAXTYRCAVFE-UHFFFAOYSA-N

> <FORMULA>
C19H22ClN3S

> <MOLECULAR_WEIGHT>
359.92

> <EXACT_MASS>
359.1222966

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
39.63342440013177

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-chloro-10-[3-(piperazin-1-yl)propyl]-10H-phenothiazine

> <ALOGPS_LOGP>
3.91

> <JCHEM_LOGP>
3.9990718839999992

> <ALOGPS_LOGS>
-4.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.230564013395234

> <JCHEM_POLAR_SURFACE_AREA>
18.509999999999998

> <JCHEM_REFRACTIVITY>
104.51170000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.14e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
norprochlorperazine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBMET02565

> <NAME>
N-desmethyl prochlorperazine

> <UNII>
N01H72E9FG

$$$$