Mrv0541 08221314192D          

 29 30  0  0  0  0            999 V2000
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8116    0.0000    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
 13  7  2  0  0  0  0
 14  8  2  0  0  0  0
 15  9  1  0  0  0  0
 16 10  2  0  0  0  0
 17 11  1  0  0  0  0
 18 12  2  0  0  0  0
 19  7  1  0  0  0  0
 19  8  1  0  0  0  0
 20  9  2  0  0  0  0
 20 10  1  0  0  0  0
 21 11  2  0  0  0  0
 21 12  1  0  0  0  0
 22 13  1  0  0  0  0
 22 14  1  0  0  0  0
 23 15  2  0  0  0  0
 23 16  1  0  0  0  0
 24 17  2  0  0  0  0
 24 18  1  0  0  0  0
 25 19  2  0  0  0  0
 25 20  1  0  0  0  0
 25 21  1  0  0  0  0
 26  1  1  0  0  0  0
 26  2  1  0  0  0  0
 26 22  2  0  0  0  0
 27  3  1  0  0  0  0
 27  4  1  0  0  0  0
 27 23  1  0  0  0  0
 28  5  1  0  0  0  0
 28  6  1  0  0  0  0
 28 24  1  0  0  0  0
M  CHG  2  26   1  29  -1
M  END
> <DATABASE_ID>
DBSALT000604

> <DATABASE_NAME>
drugbank

> <SMILES>
[Cl-].CN(C)C1=CC=C(C=C1)C(C1=CC=C(C=C1)N(C)C)=C1C=CC(C=C1)=[N+](C)C

> <INCHI_IDENTIFIER>
InChI=1S/C25H30N3.ClH/c1-26(2)22-13-7-19(8-14-22)25(20-9-15-23(16-10-20)27(3)4)21-11-17-24(18-12-21)28(5)6;/h7-18H,1-6H3;1H/q+1;/p-1

> <INCHI_KEY>
ZXJXZNDDNMQXFV-UHFFFAOYSA-M

> <FORMULA>
C25H30ClN3

> <MOLECULAR_WEIGHT>
407.979

> <EXACT_MASS>
407.212825682

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.008294333246166

> <JCHEM_AVERAGE_POLARIZABILITY>
45.45165224127963

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-{bis[4-(dimethylamino)phenyl]methylidene}-N,N-dimethylcyclohexa-2,5-dien-1-iminium chloride

> <ALOGPS_LOGP>
0.27

> <JCHEM_LOGP>
1.3955111288615885

> <ALOGPS_LOGS>
-5.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
4.826430924312215

> <JCHEM_POLAR_SURFACE_AREA>
9.49

> <JCHEM_REFRACTIVITY>
146.0039

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.26e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT000604

> <NAME>
Gentian violet

> <DRUG_DRUGBANK_ID>
DB00406

> <DRUG_NAME>
Gentian Violet

> <CAS_NUMBER>
548-62-9

> <UNII>
J4Z741D6O5

$$$$