680
  Mrv0541 02231214552D          

 30 33  0  0  0  0            999 V2000
    4.5073   -2.6666    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6498    2.2827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2216    0.2205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8480   -0.9914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1384   -2.2315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0786    1.4578    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5073   -1.0169    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4192   -0.9969    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7929    1.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0786    2.2827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3641    1.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7929    0.2205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3641    2.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6498    1.4578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5073   -0.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2216   -1.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7929   -1.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2216   -2.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7929   -2.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9591   -0.9883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0555   -0.9883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9591   -2.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7064   -1.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0555   -2.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7064   -2.2713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3081   -1.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3081   -2.2713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1352   -1.4066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5639   -1.4011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2767   -0.9859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3 15  2  0  0  0  0
  4 28  1  0  0  0  0
  4 29  1  0  0  0  0
  5 28  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 23  1  0  0  0  0
  8 28  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 16 18  2  0  0  0  0
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 17 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 24  2  0  0  0  0
 20 23  2  0  0  0  0
 21 26  1  0  0  0  0
 22 25  2  0  0  0  0
 23 25  1  0  0  0  0
 24 27  1  0  0  0  0
 26 27  2  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00680

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C22H25N3O4S/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)

> <INCHI_KEY>
FUBVWMNBEHXPSU-UHFFFAOYSA-N

> <FORMULA>
C22H25N3O4S

> <MOLECULAR_WEIGHT>
427.517

> <EXACT_MASS>
427.156576993

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.3514226776991869

> <JCHEM_AVERAGE_POLARIZABILITY>
45.26943582899834

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.04

> <JCHEM_LOGP>
3.0723045793333315

> <ALOGPS_LOGS>
-4.10

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.467498121585702

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.896780583486072

> <JCHEM_PKA_STRONGEST_BASIC>
6.733870128078027

> <JCHEM_POLAR_SURFACE_AREA>
71.11

> <JCHEM_REFRACTIVITY>
118.87870000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.39e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00680

> <SECONDARY_ACCESSION_NUMBERS>
APRD01124

> <DRUG_GROUPS>
approved; investigational; withdrawn

> <GENERIC_NAME>
Moricizine

> <SYNONYMS>
[10-(3-Morpholin-4-yl-propionyl)-10H-phenothiazin-2-yl]-carbamic acid ethyl ester; Ethmozin; ethyl 10-(3-morpholinopropionyl)phenothiazine-2-carbamate; ethyl 10-(β-N-morpholinylpropionyl)phenothiazine-2-carbamate; Etmozin; Moracizin; Moracizina; Moracizine; Moracizinum; Moricizine

> <PRODUCTS>
Ethmozine

> <INTERNATIONAL_BRANDS>
Etmozins

> <SALTS>
Moricizine hydrochloride

$$$$