Mrv0541 02251208092D          

 23 23  0  0  0  0            999 V2000
   11.4030  -12.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9906  -12.2774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4030  -11.5629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2279  -11.5629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6404  -10.8484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4654  -10.8484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8778  -11.5629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8778  -10.1338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7021  -10.1338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1146  -10.8484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9395  -10.8490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3520  -11.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3526  -10.1351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9414   -9.4200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3563   -8.7066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1171   -9.4181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9906  -10.8484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7051  -10.4359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9906  -10.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1656  -10.8484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7531  -10.1338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7531  -11.5629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1656  -12.2774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2 23  1  0  0  0  0
  3  4  1  0  0  0  0
  3 17  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM040995

> <DATABASE_NAME>
chemdb

> <SMILES>
C\C(\C=C\C1=C(C)CCC(=O)C1(C)C)=C/C=C/C(/C)=C\C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H26O3/c1-14(7-6-8-15(2)13-19(22)23)9-11-17-16(3)10-12-18(21)20(17,4)5/h6-9,11,13H,10,12H2,1-5H3,(H,22,23)/b8-6+,11-9+,14-7+,15-13-

> <INCHI_KEY>
YOFBBAJVETYSCH-IWRFDTMXSA-N

> <FORMULA>
C20H26O3

> <MOLECULAR_WEIGHT>
314.4186

> <EXACT_MASS>
314.188194698

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
36.57001801548519

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2Z,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-5-oxocyclohex-1-en-1-yl)nona-2,4,6,8-tetraenoic acid

> <ALOGPS_LOGP>
4.83

> <JCHEM_LOGP>
4.347084349666667

> <ALOGPS_LOGS>
-4.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
19.83826678221873

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.9966477449975715

> <JCHEM_PKA_STRONGEST_BASIC>
-7.559579122554959

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
98.48399999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.60e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-5-oxocyclohex-1-en-1-yl)nona-2,4,6,8-tetraenoic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
4-Oxo-13-cis-retinoate

$$$$