CRI
  Mrv0541 02241213312D          

 31 33  0  0  0  0            999 V2000
    3.0943    3.4647    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8087    3.8772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8087    2.2272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0943    2.6397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6653    2.6397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3798    2.2272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3798    1.4022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6653    0.9897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9509    1.4022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9509    2.2272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2364    0.9897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2364    0.1647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4781   -0.2478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1926    0.1647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1926    0.9897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4781    1.4022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9070    1.4022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9070    2.2272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6215    0.9897    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6215    0.1647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3360    1.4022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4781   -1.0728    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2364   -1.4853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9509   -1.0728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9509   -2.7228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9509   -3.5478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2364   -3.9603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4781   -3.5478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4781   -2.7228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2364   -2.3103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2364   -4.7853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  3  4  2  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 22  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 30  1  0  0  0  0
 25 26  2  0  0  0  0
 25 30  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 31  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07586

> <DATABASE_NAME>
drugbank

> <SMILES>
CN(C)C(=O)C1=CC(=CC(NC(=O)C2=CC=C(C)C=C2)=C1)C1=CC=C(C=C1)C(=O)NO

> <INCHI_IDENTIFIER>
InChI=1S/C24H23N3O4/c1-15-4-6-17(7-5-15)22(28)25-21-13-19(12-20(14-21)24(30)27(2)3)16-8-10-18(11-9-16)23(29)26-31/h4-14,31H,1-3H3,(H,25,28)(H,26,29)

> <INCHI_KEY>
DOPFUKKMSDUVTQ-UHFFFAOYSA-N

> <FORMULA>
C24H23N3O4

> <MOLECULAR_WEIGHT>
417.4571

> <EXACT_MASS>
417.168856239

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.008891924524829667

> <JCHEM_AVERAGE_POLARIZABILITY>
46.09914932255978

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N4'-hydroxy-N3,N3-dimethyl-5-(4-methylbenzamido)-[1,1'-biphenyl]-3,4'-dicarboxamide

> <ALOGPS_LOGP>
3.03

> <JCHEM_LOGP>
3.371228365666667

> <ALOGPS_LOGS>
-5.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.438644641827592

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.047125065369668

> <JCHEM_PKA_STRONGEST_BASIC>
-1.1348017956958982

> <JCHEM_POLAR_SURFACE_AREA>
98.74000000000001

> <JCHEM_REFRACTIVITY>
121.48369999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.15e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07586

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-(4-METHYL-BENZOYLAMINO)-BIPHENYL-3,4'-DICARBOXYLIC ACID 3-DIMETHYLAMIDE-4'-HYDROXYAMIDE

$$$$