Mrv1572004221605572D          

 31 33  0  0  0  0            999 V2000
   -5.3347    0.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6202    0.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5245    0.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5245    1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8100    0.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8100    1.9525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7624    1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0479    1.9525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0955   -0.9350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0955   -1.7600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8100   -2.9975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5245   -1.7600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5245   -3.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2389   -2.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0479    0.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3811   -0.5225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1913    0.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8100   -2.1725    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3811    0.3025    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1913    1.5400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2389   -2.9975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9058    0.3025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3811    1.9525    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.2425    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  8  7  2  0  0  0  0
 10  9  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 16  7  1  0  0  0  0
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 26 21  2  0  0  0  0
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 29  2  1  0  0  0  0
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 30 19  1  0  0  0  0
 30 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000994

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.CCOC(O)=NC1=CC2=C(SC3=CC=CC=C3N2C(=O)CCN2CCOCC2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H25N3O4S.ClH/c1-2-29-22(27)23-16-7-8-20-18(15-16)25(17-5-3-4-6-19(17)30-20)21(26)9-10-24-11-13-28-14-12-24;/h3-8,15H,2,9-14H2,1H3,(H,23,27);1H

> <INCHI_KEY>
GAQAKFHSULJNAK-UHFFFAOYSA-N

> <FORMULA>
C22H26ClN3O4S

> <MOLECULAR_WEIGHT>
463.98

> <EXACT_MASS>
463.1332552

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
45.99039770277277

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{10-[3-(morpholin-4-yl)propanoyl]-10H-phenothiazin-2-yl}ethoxycarboximidic acid hydrochloride

> <ALOGPS_LOGP>
2.83

> <JCHEM_LOGP>
1.11246735156478

> <ALOGPS_LOGS>
-3.98

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.449784406738427

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.336485529799102

> <JCHEM_PKA_STRONGEST_BASIC>
6.76921678145095

> <JCHEM_POLAR_SURFACE_AREA>
74.60000000000001

> <JCHEM_REFRACTIVITY>
119.90269999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.52e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{10-[3-(morpholin-4-yl)propanoyl]phenothiazin-2-yl}ethoxycarboximidic acid hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000994

> <NAME>
Moricizine hydrochloride

> <DRUG_DRUGBANK_ID>
DB00680

> <DRUG_NAME>
Moricizine

> <CAS_NUMBER>
29560-58-5

> <UNII>
71OK3Z1ESP

$$$$