MBT
  Mrv0541 02241213542D          

 20 22  0  0  0  0            999 V2000
    0.7145    0.8443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.0193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.3932    0.0000 S   0  3  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.0193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.8443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2568    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290   -0.3932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.0193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.8443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290    1.2568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.3932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.0193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.8443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.2568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.3932    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    0.0193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.3932    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723    0.0193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1  6  2  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  4  7  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  2  0  0  0  0
 12 18  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
M  CHG  1   3   1
M  END
> <DATABASE_ID>
DB08167

> <DATABASE_NAME>
drugbank

> <SMILES>
CN(C)C1=CC2=[S+]C3=CC(=CC=C3N=C2C=C1)N(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C16H18N3S/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/q+1

> <INCHI_KEY>
RBTBFTRPCNLSDE-UHFFFAOYSA-N

> <FORMULA>
C16H18N3S

> <MOLECULAR_WEIGHT>
284.399

> <EXACT_MASS>
284.122143281

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0000271513573484

> <JCHEM_AVERAGE_POLARIZABILITY>
33.10748124434318

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,7-bis(dimethylamino)-5lambda4-phenothiazin-5-ylium

> <ALOGPS_LOGP>
2.80

> <JCHEM_LOGP>
2.613303665457387

> <ALOGPS_LOGS>
-2.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
2.436785514403084

> <JCHEM_POLAR_SURFACE_AREA>
19.370000000000005

> <JCHEM_REFRACTIVITY>
86.97589999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.76e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB08167

> <DRUG_GROUPS>
experimental; investigational

> <GENERIC_NAME>
Methylthioninium

> <SYNONYMS>
Methylene blue cation

$$$$