Mrv1718005041818222D          

 22 24  0  0  0  0            999 V2000
    1.2672   -2.6117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0501    0.3359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6558   -1.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4422   -0.4743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0847   -2.0960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4972   -1.3817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0684   -1.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8549   -1.8973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9639    1.1561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8038    0.6711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8695   -2.0680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7828   -0.6877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7828    0.1367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4972    0.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0684    0.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4972    1.3740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0684    1.3740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7828    1.7866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7828    2.6115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0684    3.0239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4971    3.0239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2813   -1.1256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  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
 19 21  2  0  0  0  0
  6 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02093

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1(C)C2C(O)CC1(C)C(=O)\C2=C\C1=CC=C(C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H20O4/c1-17(2)14-12(15(20)18(17,3)9-13(14)19)8-10-4-6-11(7-5-10)16(21)22/h4-8,13-14,19H,9H2,1-3H3,(H,21,22)/b12-8+

> <INCHI_KEY>
NZXOGSVEDQEROG-XYOKQWHBSA-N

> <FORMULA>
C18H20O4

> <MOLECULAR_WEIGHT>
300.354

> <EXACT_MASS>
300.136159124

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
32.599192158237884

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{[(2E)-6-hydroxy-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptan-2-ylidene]methyl}benzoic acid

> <ALOGPS_LOGP>
2.88

> <JCHEM_LOGP>
2.956250317666667

> <ALOGPS_LOGS>
-3.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.815316196790878

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.100948472696597

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8795806955387455

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
83.48709999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.23e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{[(2E)-6-hydroxy-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptan-2-ylidene]methyl}benzoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02093

> <NAME>
3-(4-carboxybenzylidene)-6-hydroxycamphor

$$$$