GK4
  Mrv0541 02241213402D          

 26 29  0  0  0  0            999 V2000
   -1.2287    2.4110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5143    1.9985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2002    2.4110    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2002    3.2360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9147    3.6485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3272    4.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7397    3.6485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5143    1.1735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2287    0.7610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2287   -0.0640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2002    0.7610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2002   -0.0640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5143   -0.4765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5143   -1.3015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2287   -1.7140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9432   -1.3015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2287   -2.5390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5143   -2.9515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2002   -1.7140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2002   -2.5390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9147   -2.9515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0009   -3.7720    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8079   -3.9435    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6683   -2.6159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2204   -3.2290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0409   -3.1428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  4  1  0  0  0  0
  3  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  7  1  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
  8  2  1  0  0  0  0
  8 11  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 10 13  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 14 13  1  0  0  0  0
 14 19  2  0  0  0  0
 15 17  2  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 18  1  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 24  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 23  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07834

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=NN=C(O1)C1=CC=C(C)C(=C1)C1=CC=C(C=C1)C(=O)NCC1CC1

> <INCHI_IDENTIFIER>
InChI=1S/C21H21N3O2/c1-13-3-6-18(21-24-23-14(2)26-21)11-19(13)16-7-9-17(10-8-16)20(25)22-12-15-4-5-15/h3,6-11,15H,4-5,12H2,1-2H3,(H,22,25)

> <INCHI_KEY>
FOHZGCHKLPIBBX-UHFFFAOYSA-N

> <FORMULA>
C21H21N3O2

> <MOLECULAR_WEIGHT>
347.4103

> <EXACT_MASS>
347.163376931

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.515471880697534e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
40.08024867306146

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.91

> <JCHEM_LOGP>
3.118060905000001

> <ALOGPS_LOGS>
-4.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.906274464550611

> <JCHEM_PKA_STRONGEST_BASIC>
-0.4847496095790743

> <JCHEM_POLAR_SURFACE_AREA>
68.02000000000001

> <JCHEM_REFRACTIVITY>
112.62040000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.88e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07834

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-(cyclopropylmethyl)-2'-methyl-5'-(5-methyl-1,3,4-oxadiazol-2-yl)biphenyl-4-carboxamide

$$$$