Mrv1718006181814482D          

 36 37  0  0  0  0            999 V2000
   -0.7144    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3881    0.2194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3275    0.2194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7254    1.1823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578    2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0  0  0  0
  9  6  2  0  0  0  0
 10  6  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  2  0  0  0  0
 15  7  1  0  0  0  0
 18  1  1  0  0  0  0
 18 11  2  0  0  0  0
 18 12  1  0  0  0  0
 19  2  1  0  0  0  0
 19  8  1  0  0  0  0
 20  3  1  0  0  0  0
 20 16  2  0  0  0  0
 21  9  1  0  0  0  0
 21 17  2  0  0  0  0
 22 10  2  0  0  0  0
 22 17  1  0  0  0  0
 23 13  2  0  0  0  0
 23 20  1  0  0  0  0
 23 21  1  0  0  0  0
 24 14  1  0  0  0  0
 24 19  2  0  0  0  0
 25 16  1  0  0  0  0
 26 22  1  0  0  0  0
 27  4  1  0  0  0  0
 27  5  1  0  0  0  0
 27 15  1  0  0  0  0
 27 24  1  0  0  0  0
 28 25  2  0  0  0  0
 29 25  1  0  0  0  0
 30 26  2  0  0  0  0
 31 26  1  0  0  0  0
 32 11  1  0  0  0  0
 33 12  1  0  0  0  0
 34 13  1  0  0  0  0
 35 14  1  0  0  0  0
 36 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14097

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]\C(=C(\[H])C1=C(C)CCCC1(C)C)\C(\C)=C(/[H])C([H])=C(\C(C)=C(\[H])C(O)=O)C1=CC(=CC=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C27H32O4/c1-18(12-14-24-19(2)8-7-15-27(24,4)5)11-13-23(20(3)16-25(28)29)21-9-6-10-22(17-21)26(30)31/h6,9-14,16-17H,7-8,15H2,1-5H3,(H,28,29)(H,30,31)/b14-12+,18-11+,20-16-,23-13-

> <INCHI_KEY>
XKKDQOHDTASHCE-PAZAWXFKSA-N

> <FORMULA>
C27H32O4

> <MOLECULAR_WEIGHT>
420.549

> <EXACT_MASS>
420.23005951

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
47.4512112773581

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(1Z,5E,7E)-1-carboxy-2,6-dimethyl-8-(2,6,6-trimethylcyclohex-1-en-1-yl)octa-1,3,5,7-tetraen-3-yl]benzoic acid

> <ALOGPS_LOGP>
6.34

> <JCHEM_LOGP>
6.187849196666666

> <ALOGPS_LOGS>
-5.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.647875131158456

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.741137340739251

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
129.42399999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.46e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(1Z,5E,7E)-1-carboxy-2,6-dimethyl-8-(2,6,6-trimethylcyclohex-1-en-1-yl)octa-1,3,5,7-tetraen-3-yl]benzoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB14097

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
13-cis-12-(3'-Carboxyphenyl)retinoic acid

> <PRODUCTS>
Antiscar

$$$$