Mrv1909 07282220172D          

 22 23  0  0  0  0            999 V2000
   -1.0717   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5007   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5007    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2152    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2152    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5007    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5007   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5007   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  1  8  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
  4 11  1  0  0  0  0
  8 15  1  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  2  0  0  0  0
 21 22  1  0  0  0  0
 17 22  2  0  0  0  0
 16 17  1  0  0  0  0
 10 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16887

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)CC1=CC=C(C=C1)C(C)C(=O)OCC1=NC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H23NO2/c1-14(2)12-16-7-9-17(10-8-16)15(3)19(21)22-13-18-6-4-5-11-20-18/h4-11,14-15H,12-13H2,1-3H3

> <INCHI_KEY>
ACEWLPOYLGNNHV-UHFFFAOYSA-N

> <FORMULA>
C19H23NO2

> <MOLECULAR_WEIGHT>
297.398

> <EXACT_MASS>
297.172878985

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0005957661387370953

> <JCHEM_AVERAGE_POLARIZABILITY>
34.34931198349591

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(pyridin-2-yl)methyl 2-[4-(2-methylpropyl)phenyl]propanoate

> <ALOGPS_LOGP>
4.68

> <JCHEM_LOGP>
4.577724836000001

> <ALOGPS_LOGS>
-4.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.7753346308577385

> <JCHEM_POLAR_SURFACE_AREA>
39.19

> <JCHEM_REFRACTIVITY>
87.4345

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.61e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tanshinone I

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB16887

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Ibuprofen piconol

> <SYNONYMS>
Ibuprofen piconol

$$$$