Mrv0541 04191212182D          
 
 21 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4445   -2.4659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1564   -2.0489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1511   -1.2239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4341   -0.8159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7222   -1.2329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7274   -2.0579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0052   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7118    0.4170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7171    0.4080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4393    1.6409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1511    1.2239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1459    0.3989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1408    0.4260    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1355    1.2510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578    0.0181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8734   -2.4569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5853   -2.0399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7222    1.2329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3 18  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 15  1  0  0  0  0
 11 21  1  0  0  0  0
 11 20  2  0  0  0  0
 21 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 20  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06691

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC=C(CN(CCN(C)C)C2=NC=CC=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H23N3O/c1-19(2)12-13-20(17-6-4-5-11-18-17)14-15-7-9-16(21-3)10-8-15/h4-11H,12-14H2,1-3H3

> <INCHI_KEY>
InChIKey=YECBIJXISLIIDS-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
32.89269379092978

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
285.184112373

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H23N3O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[2-(dimethylamino)ethyl]-N-[(4-methoxyphenyl)methyl]pyridin-2-amine

> <ALOGPS_LOGP>
2.89

> <JCHEM_LOGP>
3.043521151666666

> <ALOGPS_LOGS>
-2.56

> <JCHEM_MASS>
285.384

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.76397449417684

> <JCHEM_POLAR_SURFACE_AREA>
28.6

> <JCHEM_REFRACTIVITY>
87.73810000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.81e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pyrilamine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB06691

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Mepyramine

> <SYNONYMS>
pyrilamine

$$$$