3468
  Mrv0541 02231214392D          

 28 30  0  0  0  0            999 V2000
    8.0804    2.2688    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    2.2688    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -2.6813    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.2224    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  2 15  1  0  0  0  0
  2 23  1  0  0  0  0
  2 24  1  0  0  0  0
  3 16  2  0  0  0  0
  3 27  1  0  0  0  0
  3 28  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  2  0  0  0  0
  5 10  1  0  0  0  0
  6  9  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  2  0  0  0  0
 11 20  2  0  0  0  0
 12 21  2  0  0  0  0
 13 22  2  0  0  0  0
 14 17  2  0  0  0  0
 14 19  1  0  0  0  0
 15 18  2  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
 16 22  1  0  0  0  0
M  CHG  1   3   1
M  END
> <DATABASE_ID>
DB00406

> <DATABASE_NAME>
drugbank

> <SMILES>
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/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/q+1

> <INCHI_KEY>
LGLFFNDHMLKUMI-UHFFFAOYSA-N

> <FORMULA>
C25H30N3

> <MOLECULAR_WEIGHT>
372.5258

> <EXACT_MASS>
372.243972975

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.008294333246166

> <JCHEM_AVERAGE_POLARIZABILITY>
45.603551563258975

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.87

> <JCHEM_LOGP>
1.3955111288615885

> <ALOGPS_LOGS>
-5.32

> <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>
146.00389999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.93e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00406

> <SECONDARY_ACCESSION_NUMBERS>
APRD00998

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Gentian violet cation

> <SYNONYMS>
Crystal Violet; Crystal violet carbocation; Crystal violet ion(1); Crystal violet(1+); Gentian violet carbocation; Gentian violet cation; Gentian violet(1+); Methylrosaniline; Methylrosanilinium

> <PRODUCTS>
De LA Cruz Gentian Violet; El Valle Gentian Violet; GNP Gentian Violet 1%; Gentian Violet; Gentian Violet 1%; Gentian Violet 2%; Gentian Violet Anti-Infective; Gentian Violet Topical Solution; Gentiane Violet Liq Top; Humco Gentian Violet 1%; Humco Gentian Violet 2%; Kerr 100 Triple Dye Dispos-A; Perineze Triple Dye; Triple Dye

> <SALTS>
Gentian violet

$$$$