Mrv1572004221606152D          

 20 21  0  0  0  0            999 V2000
   -3.0459   -0.9770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6699    1.4980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3843    0.2605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9554   -0.5645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2409   -0.9770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6170   -0.9770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2409    0.6730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6170    0.6730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3314   -0.5645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9554    0.2605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3314    0.2605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5265   -0.5645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9025   -0.5645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5265    0.2605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9025    0.2605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0459    0.6730    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1880   -0.9770    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6699    0.6730    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1880    0.6730    0.0000 S   0  3  0  0  0  0  0  0  0  0  0  0
    5.7415    0.0000    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  9  1  1  0  0  0  0
  9  6  2  0  0  0  0
 10  4  1  0  0  0  0
 10  7  2  0  0  0  0
 11  8  2  0  0  0  0
 11  9  1  0  0  0  0
 12  5  1  0  0  0  0
 13  6  1  0  0  0  0
 14  7  1  0  0  0  0
 14 12  1  0  0  0  0
 15  8  1  0  0  0  0
 15 13  2  0  0  0  0
 16 11  1  0  0  0  0
 17 12  2  0  0  0  0
 17 13  1  0  0  0  0
 18  2  1  0  0  0  0
 18  3  1  0  0  0  0
 18 10  1  0  0  0  0
 19 14  2  0  0  0  0
 19 15  1  0  0  0  0
M  CHG  2  19   1  20  -1
M  END
> <DATABASE_ID>
CHEM019954

> <DATABASE_NAME>
chemdb

> <SMILES>
[Cl-].CN(C)C1=CC2=[S+]C3=C(C=C(C)C(N)=C3)N=C2C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H16N3S.ClH/c1-9-6-13-15(8-11(9)16)19-14-7-10(18(2)3)4-5-12(14)17-13;/h4-8H,16H2,1-3H3;1H/q+1;/p-1

> <INCHI_KEY>
HNONEKILPDHFOL-UHFFFAOYSA-M

> <FORMULA>
C15H16ClN3S

> <MOLECULAR_WEIGHT>
305.82

> <EXACT_MASS>
305.0753464

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
31.06455867384986

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-amino-7-(dimethylamino)-2-methyl-5λ⁴-phenothiazin-5-ylium chloride

> <ALOGPS_LOGP>
3.24

> <JCHEM_LOGP>
2.189755242124054

> <ALOGPS_LOGS>
-3.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.811054669015956

> <JCHEM_PKA_STRONGEST_BASIC>
2.733618830887565

> <JCHEM_POLAR_SURFACE_AREA>
42.15

> <JCHEM_REFRACTIVITY>
82.2889

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.04e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-amino-7-(dimethylamino)-2-methyl-5λ⁴-phenothiazin-5-ylium chloride

> <JCHEM_VEBER_RULE>
0

> <NAME>
Toluidine blue

> <CAS>
92-31-9

$$$$