433
  Mrv1909 05271920092D          

 26 29  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
    1.3964    2.5880    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
    2.0302   -2.5797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 16  1  0  0  0  0
  2 17  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
  4 13  1  0  0  0  0
  5 12  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  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
 14 16  2  0  0  0  0
 14 18  1  0  0  0  0
 15 17  1  0  0  0  0
 15 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 18 22  2  0  0  0  0
 19 23  1  0  0  0  0
 20 24  2  0  0  0  0
 21 25  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  2  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02567

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1CCN(CCCN2C3=CC=C(O)C=C3SC3=C2C=C(Cl)C=C3)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C20H24ClN3OS/c1-22-9-11-23(12-10-22)7-2-8-24-17-5-4-16(25)14-20(17)26-19-6-3-15(21)13-18(19)24/h3-6,13-14,25H,2,7-12H2,1H3

> <INCHI_KEY>
BRUHMTGXYBUCRP-UHFFFAOYSA-N

> <FORMULA>
C20H24ClN3OS

> <MOLECULAR_WEIGHT>
389.94

> <EXACT_MASS>
389.1328613

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
42.889620440212724

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8-chloro-10-[3-(4-methylpiperazin-1-yl)propyl]-10H-phenothiazin-3-ol

> <ALOGPS_LOGP>
4.26

> <JCHEM_LOGP>
4.078554499666666

> <ALOGPS_LOGS>
-3.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.112312113239339

> <JCHEM_PKA_STRONGEST_BASIC>
7.983348314158541

> <JCHEM_POLAR_SURFACE_AREA>
29.950000000000003

> <JCHEM_REFRACTIVITY>
111.7873

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.93e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
norprochlorperazine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBMET02567

> <NAME>
Prochlorperazine 7-hydroxide

> <UNII>
0786QQC55N

$$$$