7IP
  Mrv0541 02241213182D          

 23 25  0  0  0  0            999 V2000
    3.9100    2.3242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1956    1.9117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1956    1.0867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9100    0.6742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9100   -0.1508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1956   -0.5633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4811   -0.1508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4811    0.6742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7666   -0.5633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0522   -0.1508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3377   -0.5633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3377   -1.3883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0522   -1.8008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0522   -2.6258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3377   -3.0383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3377   -3.8633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3768   -4.2758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3768   -5.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3377   -5.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0522   -5.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7666   -5.5133    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0522   -4.2758    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7666   -1.3883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 23  2  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
 12 13  2  0  0  0  0
 13 23  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 22  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  1  0  0  0  0
 20 22  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07245

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC=CC(=C1)C1=CC(CCC2=CC=CC(N)=N2)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H20N2O/c1-23-19-9-3-7-17(14-19)16-6-2-5-15(13-16)11-12-18-8-4-10-20(21)22-18/h2-10,13-14H,11-12H2,1H3,(H2,21,22)

> <INCHI_KEY>
AEVBKBAFFJKFJZ-UHFFFAOYSA-N

> <FORMULA>
C20H20N2O

> <MOLECULAR_WEIGHT>
304.3856

> <EXACT_MASS>
304.157563272

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.7039012496019147

> <JCHEM_AVERAGE_POLARIZABILITY>
35.14170587102249

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-(2-{3'-methoxy-[1,1'-biphenyl]-3-yl}ethyl)pyridin-2-amine

> <ALOGPS_LOGP>
4.57

> <JCHEM_LOGP>
4.420937715000001

> <ALOGPS_LOGS>
-5.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.376075161651449

> <JCHEM_POLAR_SURFACE_AREA>
48.14

> <JCHEM_REFRACTIVITY>
94.42880000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.05e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07245

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6-[2-(3'-METHOXYBIPHENYL-3-YL)ETHYL]PYRIDIN-2-AMINE

$$$$