Mrv0541 02231216002D          

 31 34  0  0  0  0            999 V2000
   -2.4718    0.4590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0981    1.1945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2743    1.2387    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.2301    0.4149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3184    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6270    2.5126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4504    1.2828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0768    2.0184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7470    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1207    2.7980    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.9445    2.8422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3947    2.1508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2185    2.1949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6686    1.5036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2950    0.7681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4711    0.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0210    1.4153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3182    3.5777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8681    4.2691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2417    5.0046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0656    5.0487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5157    4.3574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3395    4.4015    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1420    3.6218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0443    4.2249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6706    3.4894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1532    3.4452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6034    4.1366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4272    4.0925    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2297    4.8721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5941    4.9163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 11 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 18 24  1  0  0  0  0
 19 25  1  0  0  0  0
 25 26  2  0  0  0  0
 10 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 25 31  1  0  0  0  0
M  CHG  2   3   1  10   1
M  END
> <DATABASE_ID>
DB02166

> <DATABASE_NAME>
drugbank

> <SMILES>
CC[N+](C)(CC)CCC[N+]1=C(C2=CC=CC=C2)C2=C(C=CC(N)=C2)C2=C1C=C(N)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C27H33N4/c1-4-31(3,5-2)17-9-16-30-26-19-22(29)13-15-24(26)23-14-12-21(28)18-25(23)27(30)20-10-7-6-8-11-20/h6-8,10-15,18-19,29H,4-5,9,16-17,28H2,1-3H3/q+1/p+1

> <INCHI_KEY>
ZDWVWKDAWBGPDN-UHFFFAOYSA-O

> <FORMULA>
C27H34N4

> <MOLECULAR_WEIGHT>
414.5857

> <EXACT_MASS>
414.278347108

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.0002980615743167

> <JCHEM_AVERAGE_POLARIZABILITY>
49.5998772024847

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,8-diamino-5-{3-[diethyl(methyl)azaniumyl]propyl}-6-phenylphenanthridin-5-ium

> <ALOGPS_LOGP>
1.56

> <JCHEM_LOGP>
-4.6401822019434915

> <ALOGPS_LOGS>
-8.83

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
2

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
3.481564629777453

> <JCHEM_POLAR_SURFACE_AREA>
55.92

> <JCHEM_REFRACTIVITY>
145.5442

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.13e-07 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02166

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02661

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Propidium

$$$$