Mrv1909 11111922102D          

 48 53  0  0  0  0            999 V2000
    2.7117    2.8038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7117   -2.8038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6767    0.7999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6767   -0.7999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3397    2.7880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3397   -2.7880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4060    4.0115    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4061   -4.0115    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4060    5.5957    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4061   -5.5957    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0045    0.3960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0045   -0.3960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6675    1.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6676   -1.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3489    1.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3489   -1.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7200    4.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7200   -4.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0120    3.9840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0120   -3.9840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7200    5.1996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7200   -5.1996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0920    4.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0920   -4.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0211    3.1919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0212   -3.1919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0920    5.1996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0920   -5.1996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8001    3.9840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8001   -3.9840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2942    4.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2942   -4.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0120    5.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0120   -5.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2942    5.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2942   -5.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8001    5.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8001   -5.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5178    4.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5178   -4.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5178    5.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5178   -5.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7908    3.1919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7909   -3.1919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1049    0.5593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1049   -0.5593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9117    3.0286    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9117   -3.0286    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  2  0  0  0  0
  2 26  2  0  0  0  0
  3 11  1  0  0  0  0
  3 13  1  0  0  0  0
  3 45  1  0  0  0  0
  4 12  1  0  0  0  0
  4 14  1  0  0  0  0
  4 46  1  0  0  0  0
  5 15  1  0  0  0  0
  5 25  1  0  0  0  0
  5 47  1  0  0  0  0
  6 16  1  0  0  0  0
  6 26  1  0  0  0  0
  6 48  1  0  0  0  0
  7 17  2  0  0  0  0
  7 23  1  0  0  0  0
  8 18  2  0  0  0  0
  8 24  1  0  0  0  0
  9 21  2  0  0  0  0
  9 27  1  0  0  0  0
 10 22  2  0  0  0  0
 10 28  1  0  0  0  0
 11 12  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 17 19  1  0  0  0  0
 17 21  1  0  0  0  0
 18 20  1  0  0  0  0
 18 22  1  0  0  0  0
 19 25  1  0  0  0  0
 19 31  2  0  0  0  0
 20 26  1  0  0  0  0
 20 32  2  0  0  0  0
 21 33  1  0  0  0  0
 22 34  1  0  0  0  0
 23 27  1  0  0  0  0
 23 29  2  0  0  0  0
 24 28  1  0  0  0  0
 24 30  2  0  0  0  0
 27 37  2  0  0  0  0
 28 38  2  0  0  0  0
 29 39  1  0  0  0  0
 29 43  1  0  0  0  0
 30 40  1  0  0  0  0
 30 44  1  0  0  0  0
 31 35  1  0  0  0  0
 32 36  1  0  0  0  0
 33 35  2  0  0  0  0
 34 36  2  0  0  0  0
 37 41  1  0  0  0  0
 38 42  1  0  0  0  0
 39 41  2  0  0  0  0
 40 42  2  0  0  0  0
M  END
> <DATABASE_ID>
DB06364

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]N(CCN([H])CCN([H])C(=O)C1=CC=CC2=NC3=CC=CC(C)=C3N=C12)CCN([H])C(=O)C1=CC=CC2=NC3=CC=CC(C)=C3N=C12

> <INCHI_IDENTIFIER>
InChI=1S/C34H34N8O2/c1-21-7-3-11-25-29(21)41-31-23(9-5-13-27(31)39-25)33(43)37-19-17-35-15-16-36-18-20-38-34(44)24-10-6-14-28-32(24)42-30-22(2)8-4-12-26(30)40-28/h3-14,35-36H,15-20H2,1-2H3,(H,37,43)(H,38,44)

> <INCHI_KEY>
SFOADSRLCHRTKT-UHFFFAOYSA-N

> <FORMULA>
C34H34N8O2

> <MOLECULAR_WEIGHT>
586.7

> <EXACT_MASS>
586.280472367

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
65.93024573777714

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
9-methyl-N-(2-{[2-({2-[(9-methylphenazin-1-yl)formamido]ethyl}amino)ethyl]amino}ethyl)phenazine-1-carboxamide

> <ALOGPS_LOGP>
2.94

> <JCHEM_LOGP>
4.395655281333333

> <ALOGPS_LOGS>
-5.45

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.940455059865917

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.338396303790388

> <JCHEM_PKA_STRONGEST_BASIC>
9.093395626397452

> <JCHEM_POLAR_SURFACE_AREA>
133.82

> <JCHEM_REFRACTIVITY>
167.82559999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.07e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biib021

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06364

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
XR5944

$$$$