GK5
  Mrv0541 02241213402D          

 26 29  0  0  0  0            999 V2000
   -1.5505    0.8584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4343    4.4604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8468    3.7459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0218    3.7459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9630   -4.8060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3755   -4.0916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5505   -4.0916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8361    1.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8361    2.0959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1216    2.5084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5929    2.0959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3073    2.5084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0218    2.0959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3073    3.3334    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5929    1.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1216    0.8584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1216    0.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5929   -0.3791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5929   -1.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1216   -1.6166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8361   -1.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8361   -0.3791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1216   -2.4416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5929   -2.8541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8361   -2.8541    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8361   -3.6791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  4  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  7  1  0  0  0  0
  7 26  1  0  0  0  0
  8  9  2  0  0  0  0
  8 16  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
 11 15  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 23  1  0  0  0  0
 21 22  2  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07835

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=CC=C(C=C1C1=CC=C(C=C1)C(=O)NCC1CC1)C(=O)NC1CC1

> <INCHI_IDENTIFIER>
InChI=1S/C22H24N2O2/c1-14-2-5-18(22(26)24-19-10-11-19)12-20(14)16-6-8-17(9-7-16)21(25)23-13-15-3-4-15/h2,5-9,12,15,19H,3-4,10-11,13H2,1H3,(H,23,25)(H,24,26)

> <INCHI_KEY>
BOPSUAHGQHFKGG-UHFFFAOYSA-N

> <FORMULA>
C22H24N2O2

> <MOLECULAR_WEIGHT>
348.4382

> <EXACT_MASS>
348.183778022

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.3737247853360097e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
40.4053260470309

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N3-cyclopropyl-N4'-(cyclopropylmethyl)-6-methyl-[1,1'-biphenyl]-3,4'-dicarboxamide

> <ALOGPS_LOGP>
3.64

> <JCHEM_LOGP>
3.5286670973333343

> <ALOGPS_LOGS>
-5.75

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.531916768043146

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.784062970989611

> <JCHEM_PKA_STRONGEST_BASIC>
-0.4602251522243808

> <JCHEM_POLAR_SURFACE_AREA>
58.2

> <JCHEM_REFRACTIVITY>
103.33879999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.15e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07835

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N~3~-cyclopropyl-N~4~'-(cyclopropylmethyl)-6-methylbiphenyl-3,4'-dicarboxamide

$$$$