Mrv1533006081516522D          
 
 21 22  0  0  0  0            999 V2000
   12.3935   -9.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3935   -8.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1099   -9.6212    0.0000 S   0  3  0  0  0  0  0  0  0  0  0  0
   11.6807   -9.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1099   -7.8632    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6807   -7.8771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8331   -9.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9746   -9.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8296   -8.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9746   -8.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5597   -9.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2652   -9.5139    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5459   -7.8529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2865   -9.1055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5628   -9.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2619  -10.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2761   -8.2647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9959   -9.5105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9994  -10.3237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6984   -9.0918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1652  -10.5762    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
 14 17  1  0  0  0  0
M  CHG  2   3   1  21  -1
M  END
> <DATABASE_ID>
DB09241

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C16H18N3S.ClH/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/q+1;/p-1

> <INCHI_KEY>
CXKWCBBOMKCUKX-UHFFFAOYSA-M

> <FORMULA>
C16H18ClN3S

> <MOLECULAR_WEIGHT>
319.85

> <EXACT_MASS>
319.0909965

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
33.10491553301396

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,7-bis(dimethylamino)-5λ⁴-phenothiazin-5-ylium chloride

> <ALOGPS_LOGP>
3.61

> <JCHEM_LOGP>
2.613303665457387

> <ALOGPS_LOGS>
-4.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
2.436785514403084

> <JCHEM_POLAR_SURFACE_AREA>
19.370000000000005

> <JCHEM_REFRACTIVITY>
86.9759

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.96e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,7-bis(dimethylamino)-5λ⁴-phenothiazin-5-ylium chloride

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB09241

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Methylene blue

> <SYNONYMS>
Azul de metileno; Basic Blue 9; C.I. basic blue 9; Chlorure de méthylthioninium; Cloruro de metiltioninio; Lowacryl blue 9; Methylene blue; Methylene blue anhydrous; Methylenium ceruleum; Methylthioninii chloridum; Methylthioninium chloride; Solvent blue 8; Swiss blue

> <PRODUCTS>
Azuphen Mb; Blue Collyrium; Collyre Bleu; Collyre Bleu Laiter; Darcalma; Darpaz; Eau Resolutive Soker; Hyolev Mb; Hyophen; Indiomin Mb; Me NaPhos MB Hyo 1; Methylene Bleu Liq 1%; Methylene Bleu Liq 2%; Methylene Blue; Methylene Blue INJ; Methylene Blue Inj 1%; Methylene Blue Inj 1% USP; Methylene Blue Inj 10mg/ml USP; Methylene Blue Injection; Methylene Blue Injection USP; Methylene Blue Injection, USP; Methylene Blue Solution 1%; Methylene blue; Methylphen; Methylthioninium Chloride Cosmo; Methylthioninium Chloride Proveblue; Phosenamine; Phosphasal; Prosed/DS; Provayblue; Saprolex Tab; UR N-C Urinary Antiseptic; UrNeva; Uralgic; Uramit Mb; Urelle; Uretron D/S; Uribel; Uribel Tabs; Urimar-T; Urimar-T Caps; Urin D/S; Urised; Uro-458; Uro-BLUE; Uro-L; Uro-MP; Uro-SP; UroAv-81; UroAv-B; Urogesic Blue; Urolet Mb; Urophen Mb; Ustell; Uta; Utira-C; Vilamit MB; Vilevev MB

> <SALTS>
Methylene blue trihydrate

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