Mrv1718005041818152D          

 21 23  0  0  0  0            999 V2000
    1.2673   -2.6118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0502    0.3360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6559   -1.2711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4423   -0.4743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0848   -2.0961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4974   -1.3817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0685   -1.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8550   -1.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9640    1.1563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8039    0.6713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8696   -2.0681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7829   -0.6878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7829    0.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4974    0.5491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0685    0.5491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4974    1.3741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0685    1.3741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7829    1.7867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7829    2.6117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0685    3.0241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4973    3.0241    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
M  END
> <DATABASE_ID>
DBMET02092

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DBMET02092

> <NAME>
3-(4-carboxybenzylidene)camphor

$$$$