GK3
  Mrv0541 02241213402D          

 30 33  0  0  0  0            999 V2000
    5.1601    1.6069    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4457    2.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7312    2.4319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7312    3.2569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0167    3.6694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3023    3.2569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0167    2.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3023    2.4319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5878    2.0194    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5878    1.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3023    0.7819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8733    0.7819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1588    1.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8733   -0.0431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1588   -0.4556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5556   -0.0431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5556    0.7819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2701   -0.4556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2701   -1.2806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9846   -1.6931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9846   -2.5181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3171   -3.0030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5721   -3.7876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0871   -4.4551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3971   -3.7876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6520   -3.0030    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6990   -1.2806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6990   -0.4556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9846   -0.0431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9846    0.7819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0  0  0  0
  2  3  1  0  0  0  0
  3  7  1  0  0  0  0
  4  3  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  8  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 14  1  0  0  0  0
 13 12  2  0  0  0  0
 13 17  1  0  0  0  0
 14 15  2  0  0  0  0
 16 18  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 26  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 26 25  1  0  0  0  0
 27 20  2  0  0  0  0
 28 27  1  0  0  0  0
 29 28  2  0  0  0  0
 29 18  1  0  0  0  0
 30 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07833

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=NN=C(O1)C1=CC=C(C)C(=C1)C1=CC=C(C=C1)C(=O)NC1=CC(=CC=C1)C#N

> <INCHI_IDENTIFIER>
InChI=1S/C24H18N4O2/c1-15-6-7-20(24-28-27-16(2)30-24)13-22(15)18-8-10-19(11-9-18)23(29)26-21-5-3-4-17(12-21)14-25/h3-13H,1-2H3,(H,26,29)

> <INCHI_KEY>
PMMLSQFPBFKLHH-UHFFFAOYSA-N

> <FORMULA>
C24H18N4O2

> <MOLECULAR_WEIGHT>
394.4253

> <EXACT_MASS>
394.14297584

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
7.666087588599954e-09

> <JCHEM_AVERAGE_POLARIZABILITY>
42.50986517384

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(3-cyanophenyl)-2'-methyl-5'-(5-methyl-1,3,4-oxadiazol-2-yl)-[1,1'-biphenyl]-4-carboxamide

> <ALOGPS_LOGP>
4.18

> <JCHEM_LOGP>
4.211148265666667

> <ALOGPS_LOGS>
-3.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.277850672855845

> <JCHEM_PKA_STRONGEST_BASIC>
-0.885638157461017

> <JCHEM_POLAR_SURFACE_AREA>
91.81

> <JCHEM_REFRACTIVITY>
127.95840000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.51e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07833

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-(3-cyanophenyl)-2'-methyl-5'-(5-methyl-1,3,4-oxadiazol-2-yl)-4-biphenylcarboxamide

$$$$