Mrv0541 05041400392D          

 34 39  0  0  0  0            999 V2000
   -4.9312   -3.0545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6457   -1.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8513   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5022   -0.5795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7878   -1.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0574    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2167   -0.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5022   -2.2295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7676    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0574   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7878   -0.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2167   -1.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1801    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7676   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0733   -0.5795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9871    0.2410    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3196   -0.9151    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9312   -2.2295    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  7  4  1  0  0  0  0
  8  5  2  0  0  0  0
 10  6  2  0  0  0  0
 11  9  2  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 18  4  2  0  0  0  0
 18  5  1  0  0  0  0
 19  6  1  0  0  0  0
 19 16  2  0  0  0  0
 20  7  2  0  0  0  0
 20  8  1  0  0  0  0
 21  9  1  0  0  0  0
 21 17  2  0  0  0  0
 22 10  1  0  0  0  0
 23 11  1  0  0  0  0
 24 16  1  0  0  0  0
 24 22  2  0  0  0  0
 25 17  1  0  0  0  0
 25 23  2  0  0  0  0
 26 18  1  0  0  0  0
 27 19  1  0  0  0  0
 28 22  1  0  0  0  0
 28 26  1  0  0  0  0
 29 23  1  0  0  0  0
 29 27  2  0  0  0  0
 30 24  1  0  0  0  0
 30 26  2  0  0  0  0
 31 25  1  0  0  0  0
 31 27  1  0  0  0  0
 32  1  1  0  0  0  0
 32  2  1  0  0  0  0
 32 20  1  0  0  0  0
 33  3  1  0  0  0  0
 33 12  1  0  0  0  0
 33 13  1  0  0  0  0
 34 14  1  0  0  0  0
 34 15  1  0  0  0  0
 34 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04011

> <DATABASE_NAME>
drugbank

> <SMILES>
CN(C)C1=CC=C(C=C1)C1=NC2=C(N1)C=CC(=C2)C1=NC2=C(N1)C=C(C=C2)N1CCN(C)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C27H29N7/c1-32(2)20-7-4-18(5-8-20)26-28-22-10-6-19(16-24(22)30-26)27-29-23-11-9-21(17-25(23)31-27)34-14-12-33(3)13-15-34/h4-11,16-17H,12-15H2,1-3H3,(H,28,30)(H,29,31)

> <INCHI_KEY>
VMCOQLKKSNQANE-UHFFFAOYSA-N

> <FORMULA>
C27H29N7

> <MOLECULAR_WEIGHT>
451.5661

> <EXACT_MASS>
451.248443963

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.946946426713291

> <JCHEM_AVERAGE_POLARIZABILITY>
54.88385674049175

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N,N-dimethyl-4-{5-[6-(4-methylpiperazin-1-yl)-1H-1,3-benzodiazol-2-yl]-1H-1,3-benzodiazol-2-yl}aniline

> <ALOGPS_LOGP>
4.72

> <JCHEM_LOGP>
4.658509977

> <ALOGPS_LOGS>
-4.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.140015719395224

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.29778951780694

> <JCHEM_PKA_STRONGEST_BASIC>
7.874539187043461

> <JCHEM_POLAR_SURFACE_AREA>
67.08

> <JCHEM_REFRACTIVITY>
158.98949999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.50e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04011

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00636

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2'-(4-Dimethylaminophenyl)-5-(4-Methyl-1-Piperazinyl)-2,5'-Bi-Benzimidazole

$$$$