Mrv1572004051602512D          

 24 22  0  0  0  0            999 V2000
   -0.3951    0.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1097    1.3229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1097   -0.3159    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3161   -0.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3951    0.9071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0341    0.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8208    0.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7489   -0.3159    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.8208    0.9071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5389   -0.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3161    1.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0341    0.9071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2535    0.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9717   -0.3159    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5389    1.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2535    0.9071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7489   -1.1440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4704    0.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6933    0.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9717   -1.1440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7760    2.0859    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    4.6933    0.3920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2226   -0.8625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3130   -2.0859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  5  2  0  0  0  0
  3  1  1  0  0  0  0
  4  1  2  0  0  0  0
  5  1  1  0  0  0  0
  6  4  1  0  0  0  0
  7  3  1  0  0  0  0
  8  6  2  0  0  0  0
  9  2  1  0  0  0  0
 10  7  1  0  0  0  0
 11  5  1  0  0  0  0
 12 11  2  0  0  0  0
 13 10  2  0  0  0  0
 14 13  1  0  0  0  0
 15  9  1  0  0  0  0
 16 15  2  0  0  0  0
 17  8  1  0  0  0  0
 18  8  1  0  0  0  0
 19 14  1  0  0  0  0
 20 14  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  2  0  0  0  0
 13 16  1  0  0  0  0
M  CHG  2   8   1  21  -1
M  END
> <DATABASE_ID>
DBSALT001852

> <DATABASE_NAME>
drugbank

> <SMILES>
O.O.O.[Cl-].CN(C)C1=CC2=C(C=C1)N=C1C=CC(C=C1S2)=[N+](C)C

> <INCHI_IDENTIFIER>
InChI=1S/C16H18N3S.ClH.3H2O/c1-18(2)11-5-7-13-15(9-11)20-16-10-12(19(3)4)6-8-14(16)17-13;;;;/h5-10H,1-4H3;1H;3*1H2/q+1;;;;/p-1

> <INCHI_KEY>
XQAXGZLFSSPBMK-UHFFFAOYSA-M

> <FORMULA>
C16H24ClN3O3S

> <MOLECULAR_WEIGHT>
373.9

> <EXACT_MASS>
373.1226905

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
33.11796940154265

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-(dimethylamino)-N,N-dimethyl-3H-phenothiazin-3-iminium trihydrate chloride

> <ALOGPS_LOGP>
-1.08

> <JCHEM_LOGP>
-0.6197755731384118

> <ALOGPS_LOGS>
-4.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
3.1356976235289418

> <JCHEM_POLAR_SURFACE_AREA>
18.61

> <JCHEM_REFRACTIVITY>
103.88099999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.14e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-(dimethylamino)-N,N-dimethylphenothiazin-3-iminium trihydrate chloride

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT001852

> <NAME>
Methylene blue trihydrate

> <DRUG_DRUGBANK_ID>
DB09241

> <DRUG_NAME>
Methylene blue

> <CAS_NUMBER>
7220-79-3

> <UNII>
T42P99266K

$$$$