Mrv1909 02092017172D          

 27 30  0  0  0  0            999 V2000
    1.3460   -1.4569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5335   -1.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0032   -0.9682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2853   -0.1929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0978   -0.0497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6281   -0.6816    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2514   -2.3755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5610   -2.5187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7817   -3.0074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3799    0.7255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9102    1.3575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1924    0.5823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0489    0.7255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6654    1.1380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6654    1.9630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0490    2.3755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7635    1.9629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4779    2.3754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1924    1.9629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1924    1.1379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4779    0.7254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7634    1.1379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9476    0.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0081    0.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0083    3.0074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9477    3.0074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3798    2.3755    0.0000 C   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  2  0  0  0  0
  7  9  1  0  0  0  0
  2  7  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  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
 13 22  2  0  0  0  0
 17 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 18 25  1  0  0  0  0
 18 26  1  0  0  0  0
 15 27  1  0  0  0  0
 10 14  1  0  0  0  0
  5 10  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01941

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=C(C=C2C(=C1)C(C)(C)CCC2(C)C)C1(CC1)C1=CC=C(C=N1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C24H29NO2/c1-15-12-18-19(23(4,5)9-8-22(18,2)3)13-17(15)24(10-11-24)20-7-6-16(14-25-20)21(26)27/h6-7,12-14H,8-11H2,1-5H3,(H,26,27)

> <INCHI_KEY>
SLXTWXQUEZSSTJ-UHFFFAOYSA-N

> <FORMULA>
C24H29NO2

> <MOLECULAR_WEIGHT>
363.4926

> <EXACT_MASS>
363.219829177

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.99941474830283

> <JCHEM_AVERAGE_POLARIZABILITY>
42.117630360504286

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-[1-(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydronaphthalen-2-yl)cyclopropyl]pyridine-3-carboxylic acid

> <ALOGPS_LOGP>
6.15

> <JCHEM_LOGP>
5.816521129660029

> <ALOGPS_LOGS>
-6.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.928820403071759

> <JCHEM_PKA_STRONGEST_BASIC>
2.5287561315155673

> <JCHEM_POLAR_SURFACE_AREA>
50.190000000000005

> <JCHEM_REFRACTIVITY>
118.80919999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.02e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-(2,6-dichlorophenyl)-2-{[3-(hydroxymethyl)phenyl]amino}-8-methylpyrido[2,3-d]pyrimidin-7-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01941

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02021

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
LG-100268

$$$$