445576
  -OEChem-02112017493D

 53 55  0     0  0  0  0  0  0999 V2000
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   -7.5722    2.2558   -0.3427 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5888    0.2510   -0.6799 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9353   -1.2003   -0.5791 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9444    1.7987    0.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0452   -0.2273   -1.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2189    0.9313   -0.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6763   -0.4501   -0.1262 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6824    0.9366    0.1643 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4450   -2.0658    0.5946 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6503   -2.1318   -1.7815 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1412    2.7257    1.2545 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8103    2.6813   -1.2295 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4722   -1.1693    0.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4700    1.5489    0.5539 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2946   -0.5437    0.4506 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2915    0.8191    0.6969 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0734   -1.3171    0.6094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2453   -0.6388    0.3643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3950   -1.3209    0.4729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7318   -0.7473    0.2385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8997    0.6269    0.2935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7955   -1.5932   -0.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1655    1.1699    0.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0612   -1.0501   -0.2527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2462    0.3313   -0.2008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5659    0.8974   -0.4310 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8201    0.1662   -2.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9993   -0.7614   -1.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4914    0.5398    0.9203 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0701    1.5454   -0.3898 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7224   -2.8454    0.8637 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3837   -2.5691    0.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6206   -1.4706    1.4974 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5783   -2.5760   -2.1610 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9884   -2.9644   -1.5212 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1814   -1.5819   -2.6061 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0990    3.2561    1.1937 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1345    2.1538    2.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3626    3.4920    1.3303 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7209    3.2666   -1.4010 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9805    3.3919   -1.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6197    2.0858   -2.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4569   -2.2411   -0.1381 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4279    2.6164    0.7550 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4096    1.3517    1.0392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2271    0.3900    0.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3837   -2.3701    0.7584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0936    1.3158    0.5258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6669   -2.6714   -0.0768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2665    2.2503    0.1273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8901   -1.7205   -0.4643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4665    2.6275   -0.4990 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  2  0  0  0  0
  2 27  1  0  0  0  0
  2 53  1  0  0  0  0
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  4  8  1  0  0  0  0
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  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8  9  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB02466

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1(C)CCC(C)(C)C2=CC(=CC=C12)C(=O)\C=C\C1=CC=C(C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C24H26O3/c1-23(2)13-14-24(3,4)20-15-18(10-11-19(20)23)21(25)12-7-16-5-8-17(9-6-16)22(26)27/h5-12,15H,13-14H2,1-4H3,(H,26,27)/b12-7+

> <INCHI_KEY>
ZXQHMEUGMCXKLO-KPKJPENVSA-N

> <FORMULA>
C24H26O3

> <MOLECULAR_WEIGHT>
362.4614

> <EXACT_MASS>
362.188194698

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9987160929683186

> <JCHEM_AVERAGE_POLARIZABILITY>
42.2992861903177

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[(1E)-3-oxo-3-(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)prop-1-en-1-yl]benzoic acid

> <ALOGPS_LOGP>
5.84

> <JCHEM_LOGP>
6.174294855666667

> <ALOGPS_LOGS>
-6.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.109091529400667

> <JCHEM_PKA_STRONGEST_BASIC>
-7.299021031196675

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
109.66279999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.12e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
14,15-diazatetracyclo[7.6.1.0^{2,7}.0^{13,16}]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-8-one

> <JCHEM_VEBER_RULE>
0

$$$$