Mrv1652310201623352D          

 38 42  0  0  0  0            999 V2000
    5.6091    0.6402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6091   -0.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2765   -0.6697    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0216   -1.4544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1966   -1.4544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9416   -0.6697    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1570   -0.4148    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9855    0.3922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2009    0.6471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878    0.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8031    0.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6316    1.1570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2447    1.7090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0293    1.4541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0732    2.5160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2886    2.7709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6755    2.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1092    2.4738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2807    3.2808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3324    3.8328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1170    3.5779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0653    3.5357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6863    3.0680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5147    3.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1278    4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9125    4.1721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0840    3.3651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4709    2.8131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6424    2.0061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9563    5.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1717    5.4889    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0002    6.2959    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2465    6.6315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3327    7.4519    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1397    7.6235    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5522    6.9090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5320    6.2190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8470    1.4119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
  7  6  1  4  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 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
 16 21  1  0  0  0  0
 19 22  1  0  0  0  0
 15 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
 28 29  1  0  0  0  0
 30 25  1  4  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 32 36  1  0  0  0  0
 33 37  1  0  0  0  0
 12 38  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12195

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=NN=NN1N=CC1=CC=C(O)C(=C1)C(C1=CC=C(O)C=C1)C1=CC(C=NN2N=NN=C2C)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C25H22N10O3/c1-15-28-30-32-34(15)26-13-17-3-9-23(37)21(11-17)25(19-5-7-20(36)8-6-19)22-12-18(4-10-24(22)38)14-27-35-16(2)29-31-33-35/h3-14,25,36-38H,1-2H3

> <INCHI_KEY>
BLUJRJMLDHEMRX-UHFFFAOYSA-N

> <FORMULA>
C25H22N10O3

> <MOLECULAR_WEIGHT>
510.518

> <EXACT_MASS>
510.187634608

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
51.594376061732405

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2-hydroxy-5-{[(5-methyl-1H-1,2,3,4-tetrazol-1-yl)imino]methyl}phenyl)(4-hydroxyphenyl)methyl]-4-{[(5-methyl-1H-1,2,3,4-tetrazol-1-yl)imino]methyl}phenol

> <ALOGPS_LOGP>
3.32

> <JCHEM_LOGP>
2.273126687666667

> <ALOGPS_LOGS>
-3.90

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.409582436865573

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.82653400553584

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9569224814444527

> <JCHEM_POLAR_SURFACE_AREA>
172.60999999999999

> <JCHEM_REFRACTIVITY>
166.62089999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.49e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(2-hydroxy-5-{[(5-methyl-1,2,3,4-tetrazol-1-yl)imino]methyl}phenyl)(4-hydroxyphenyl)methyl]-4-{[(5-methyl-1,2,3,4-tetrazol-1-yl)imino]methyl}phenol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12195

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
VP-14637

$$$$