20476759
  -OEChem-05041818163D

 41 43  0     1  0  0  0  0  0999 V2000
    3.0667    2.2598    0.7008 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4769   -1.4346    0.7450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9876   -0.0602   -0.9919 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7683   -0.8221   -0.9361 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6199   -0.0811    0.1419 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4892   -0.8293   -0.0476 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4378   -0.9613    1.4057 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9839   -1.4863    1.2635 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3143    0.6426    0.2678 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7243    1.1300    0.4065 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2844   -2.2293   -1.3124 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5955   -0.0546   -2.2621 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0501    0.2599   -0.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2168    1.3889    0.3676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1733    0.9099    0.2311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0039    1.4501   -0.7506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6556   -0.0830    1.0840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3169    0.9978   -0.8796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9689   -0.5355    0.9550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7994    0.0051   -0.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1685   -0.4667   -0.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6220   -1.3163   -0.4979 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5548   -0.3865    2.3318 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1482   -1.7943    1.4365 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9760   -2.5789    1.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3761   -1.2129    2.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2146   -2.1602   -1.8875 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4928   -2.8721   -0.4542 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5464   -2.7516   -1.9321 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5329   -0.0459   -2.8301 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8340   -0.5372   -2.8856 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2956    0.9904   -2.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6334   -0.6391   -0.4219 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1052    0.9249   -1.0684 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5373    0.7779    0.6333 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3082    2.4563    0.5559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6412    2.2239   -1.4229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0280   -0.5103    1.8617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9480    1.4313   -1.6509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3042   -1.3083    1.6410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4018   -1.7462    0.6455 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 21  1  0  0  0  0
  2 41  1  0  0  0  0
  3 21  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  2  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 15  1  0  0  0  0
 14 36  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 37  1  0  0  0  0
 17 19  2  0  0  0  0
 17 38  1  0  0  0  0
 18 20  2  0  0  0  0
 18 39  1  0  0  0  0
 19 20  1  0  0  0  0
 19 40  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02092

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1(C)C2CCC1(C)C(=O)\C2=C\C1=CC=C(C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H20O3/c1-17(2)14-8-9-18(17,3)15(19)13(14)10-11-4-6-12(7-5-11)16(20)21/h4-7,10,14H,8-9H2,1-3H3,(H,20,21)/b13-10+

> <INCHI_KEY>
HMSMJOAPDYWJND-JLHYYAGUSA-N

> <FORMULA>
C18H20O3

> <MOLECULAR_WEIGHT>
284.355

> <EXACT_MASS>
284.141244504

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
31.712551253159692

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{[(2E)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptan-2-ylidene]methyl}benzoic acid

> <ALOGPS_LOGP>
4.13

> <JCHEM_LOGP>
4.265015114666667

> <ALOGPS_LOGS>
-4.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.101536260584564

> <JCHEM_PKA_STRONGEST_BASIC>
-5.491391824862385

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
81.89459999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.15e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{[(2E)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptan-2-ylidene]methyl}benzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$