3922
  -OEChem-02092012173D

 56 59  0     0  0  0  0  0  0999 V2000
    6.0706   -0.4637   -1.9940 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9726   -2.3661   -0.7538 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8359    1.2387   -0.2744 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9845    1.2453    1.2958 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9587    1.4299    2.7831 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1751    2.6112    1.8834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3105    0.9600    0.6105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1070   -1.6520    0.9331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0698    0.0720   -1.4052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3125   -0.4436    0.4210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7542    0.3495   -0.6667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5567   -1.6482    0.3995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6156   -1.3377   -1.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1688    0.5727    0.6973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0760   -0.1273    1.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7614    1.7585   -0.4274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9680    1.4572   -1.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2099   -1.6621    2.4771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3863   -2.9434    0.4866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1047    1.1419   -0.9919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8933    0.1348   -2.9412 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5291   -0.6867    1.1549 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0238    2.9409   -0.8920 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6389   -1.2980    0.5820 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9092    0.6131   -0.8076 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3476   -0.6424   -0.4186 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5110   -1.2543   -1.0363 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0155    1.3816    3.3164 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8029    1.1071    3.3825 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1633    3.0584    1.8792 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3762    3.3438    1.8835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1623   -0.9146    0.9466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0300   -2.6214    0.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0496   -2.0992   -1.6379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6532   -1.4288   -1.4333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6985   -0.7500    1.8353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3096    2.1049   -1.8601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6166   -0.7158    2.8530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8687   -2.4690    2.8201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2411   -1.8208    2.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2374   -2.9762   -0.5982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3945   -3.0305    0.9461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9564   -3.8341    0.7745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2407    1.1833    0.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7973    2.1444   -1.3120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0823    0.9423   -1.4454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6564    1.1431   -3.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0884   -0.5310   -3.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8135   -0.1704   -3.4537 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9719   -1.1966    1.9338 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0945    2.7603   -0.9599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2810    3.2254   -1.9068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1685    3.8081   -0.2537 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9358   -2.2847    0.9270 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4024    1.1944   -1.5800 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8546   -0.8874   -2.4042 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  1 56  1  0  0  0  0
  2 27  2  0  0  0  0
  3 14  2  0  0  0  0
  3 25  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5 28  1  0  0  0  0
  5 29  1  0  0  0  0
  6 30  1  0  0  0  0
  6 31  1  0  0  0  0
  7 15  2  0  0  0  0
  7 16  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 11  2  0  0  0  0
 10 15  1  0  0  0  0
 11 17  1  0  0  0  0
 12 13  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 22  1  0  0  0  0
 15 36  1  0  0  0  0
 16 17  2  0  0  0  0
 16 23  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 22 24  2  0  0  0  0
 22 50  1  0  0  0  0
 23 51  1  0  0  0  0
 23 52  1  0  0  0  0
 23 53  1  0  0  0  0
 24 26  1  0  0  0  0
 24 54  1  0  0  0  0
 25 26  2  0  0  0  0
 25 55  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01941

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/SLXTWXQUEZSSTJ-UHFFFAOYSA-N/SDF?record_type=3d

> <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

$$$$