Mrv1909 03112014562D          

 32 35  0  0  0  0            999 V2000
   -3.4509    1.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1654    0.6603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1654   -0.1647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4509   -0.5772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7363   -0.1647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7363    0.6603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9518    0.9153    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9518   -0.4195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4669    0.2478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6419    0.2478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2294   -0.4666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5955   -0.4666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0080   -1.1811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8330   -1.1811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2455   -0.4666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6580    0.8029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9907    0.3179    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0705   -0.4666    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.3255    0.3179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4980    1.9590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7443    1.6234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0792    0.6535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1654    1.4740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5554   -1.1339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5554   -1.9590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6968   -1.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2488   -1.8173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2294    0.9624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6419   -1.1811    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0080    0.2478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5955   -1.8956    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2455   -1.8956    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  2  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 17 15  1  0  0  0  0
 15 18  2  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 21 16  2  0  0  0  0
 16 19  1  0  0  0  0
 19 22  2  0  0  0  0
 20 21  1  0  0  0  0
 20 23  2  0  0  0  0
 22 23  1  0  0  0  0
 18 24  1  0  0  0  0
 24 25  1  0  0  0  0
  8 26  1  0  0  0  0
 26 27  1  0  0  0  0
 10 28  1  4  0  0  0
 11 29  1  4  0  0  0
 12 30  1  4  0  0  0
 13 31  1  4  0  0  0
 14 32  1  4  0  0  0
M  CHG  1  18   1
M  END
> <DATABASE_ID>
DB11516

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]C(C([H])=C([H])C1=[N+](CC)C2=CC=CC=C2S1)=C([H])C([H])=C1SC2=C(C=CC=C2)N1CC

> <INCHI_IDENTIFIER>
InChI=1S/C23H23N2S2/c1-3-24-18-12-8-10-14-20(18)26-22(24)16-6-5-7-17-23-25(4-2)19-13-9-11-15-21(19)27-23/h5-17H,3-4H2,1-2H3/q+1

> <INCHI_KEY>
FYXWDSGGZAMYFZ-UHFFFAOYSA-N

> <FORMULA>
C23H23N2S2

> <MOLECULAR_WEIGHT>
391.57

> <EXACT_MASS>
391.129717517

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0103822853020807

> <JCHEM_AVERAGE_POLARIZABILITY>
45.10645729382982

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-ethyl-2-[5-(3-ethyl-2,3-dihydro-1,3-benzothiazol-2-ylidene)penta-1,3-dien-1-yl]-1,3-benzothiazol-3-ium

> <ALOGPS_LOGP>
2.42

> <JCHEM_LOGP>
2.5172936198615883

> <ALOGPS_LOGS>
-6.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9791745018105302

> <JCHEM_POLAR_SURFACE_AREA>
7.12

> <JCHEM_REFRACTIVITY>
142.4366

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.80e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dithiazanine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB11516

> <DRUG_GROUPS>
vet_approved; withdrawn

> <GENERIC_NAME>
Dithiazanine

> <SYNONYMS>
3,3'-Diethylthiadicarbocyanine; Dithiazaninum

> <SALTS>
Dithiazanine iodide

$$$$