Mrv1652309191723252D          

 23 25  0  0  0  0            999 V2000
   -2.7899    1.5732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5044    1.9857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2189    1.5731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2190    0.7482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5045    0.3357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7899    0.7482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0753    0.3357    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0755    1.9858    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6465    1.9858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3609    1.5733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3609    0.7482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6465    0.3357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0679    0.7482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0679    1.5733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6587   -0.2476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4919   -0.2475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0755    2.8108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7900    3.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5045    2.8107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7901    4.0482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2189    3.2231    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9334    2.8106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2190    4.0481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  9 10  2  0  0  0  0
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 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  6  7  1  0  0  0  0
  7 11  1  0  0  0  0
  1  8  1  0  0  0  0
 10  8  1  0  0  0  0
  7 15  2  0  0  0  0
  7 16  2  0  0  0  0
  8 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13820

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(CN(C)C)CN1C2=CC=CC=C2S(=O)(=O)C2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C18H22N2O2S/c1-14(12-19(2)3)13-20-15-8-4-6-10-17(15)23(21,22)18-11-7-5-9-16(18)20/h4-11,14H,12-13H2,1-3H3

> <INCHI_KEY>
QTQPVLDZQVPLGV-UHFFFAOYSA-N

> <FORMULA>
C18H22N2O2S

> <MOLECULAR_WEIGHT>
330.45

> <EXACT_MASS>
330.14019913

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
35.82554538632178

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
10-[3-(dimethylamino)-2-methylpropyl]-10H-5lambda6-phenothiazine-5,5-dione

> <ALOGPS_LOGP>
2.81

> <JCHEM_LOGP>
3.1763643056666666

> <ALOGPS_LOGS>
-3.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.021368206903128

> <JCHEM_POLAR_SURFACE_AREA>
40.620000000000005

> <JCHEM_REFRACTIVITY>
94.21600000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.56e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
10-[3-(dimethylamino)-2-methylpropyl]-5lambda6-phenothiazine-5,5-dione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13820

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Oxomemazine

> <SYNONYMS>
Oxomemazine

$$$$