Mrv0541 06091408412D          

 31 32  0  0  0  0            999 V2000
    2.0334   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0334   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6045   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9678   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6822    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7479    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7479    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0334    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0334    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5388    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8243    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8243    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6045   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3190   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5388    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3190    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1099    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3190    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1099    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3190   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9678   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6045    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6658    0.7144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8408   -0.7144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6045    1.6500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2533    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5765    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5765   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7515    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4015    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5765    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  2  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 11 10  2  0  0  0  0
 14  1  1  0  0  0  0
 14 13  1  0  0  0  0
 15 10  1  0  0  0  0
 15 12  2  0  0  0  0
 16  8  2  0  0  0  0
 17 12  1  0  0  0  0
 18  9  2  0  0  0  0
 18 16  1  0  0  0  0
 19 11  1  0  0  0  0
 19 17  2  0  0  0  0
 20  2  1  0  0  0  0
 20  3  1  0  0  0  0
 20 14  1  0  0  0  0
 21  4  1  0  0  0  0
 21  5  1  0  0  0  0
 22 13  1  0  0  0  0
 22 16  1  0  0  0  0
 22 17  1  0  0  0  0
 25 18  1  0  0  0  0
 25 19  1  0  0  0  0
 26 15  1  0  0  0  0
 26 21  1  0  0  0  0
 26 23  2  0  0  0  0
 26 24  2  0  0  0  0
 31 27  1  0  0  0  0
 31 28  1  0  0  0  0
 31 29  2  0  0  0  0
 31 30  2  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002448

> <DATABASE_NAME>
drugbank

> <SMILES>
CS(O)(=O)=O.CC(CN1C2=CC=CC=C2SC2=C1C=C(C=C2)S(=O)(=O)N(C)C)N(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C19H25N3O2S2.CH4O3S/c1-14(20(2)3)13-22-16-8-6-7-9-18(16)25-19-11-10-15(12-17(19)22)26(23,24)21(4)5;1-5(2,3)4/h6-12,14H,13H2,1-5H3;1H3,(H,2,3,4)

> <INCHI_KEY>
JGKVKXPDDVRUKC-UHFFFAOYSA-N

> <FORMULA>
C20H29N3O5S3

> <MOLECULAR_WEIGHT>
487.656

> <EXACT_MASS>
487.126933123

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9898951083113885

> <JCHEM_AVERAGE_POLARIZABILITY>
41.7854832140316

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
10-[2-(dimethylamino)propyl]-N,N-dimethyl-10H-phenothiazine-2-sulfonamide; methanesulfonic acid

> <ALOGPS_LOGP>
3.47

> <JCHEM_LOGP>
3.3409537526666657

> <ALOGPS_LOGS>
-3.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.991057515337458

> <JCHEM_POLAR_SURFACE_AREA>
43.86

> <JCHEM_REFRACTIVITY>
110.45619999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.47e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002448

> <NAME>
Fonazine mesylate

> <DRUG_DRUGBANK_ID>
DB08967

> <DRUG_NAME>
Dimetotiazine

> <CAS_NUMBER>
13115-40-7

> <UNII>
B28V86NGNK

$$$$