Mrv1652307191923542D          

 24 24  0  0  0  0            999 V2000
 9998.649210000.4026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.3637 9999.9902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.077810000.4026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.7933 9999.9902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.506810000.4026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.2224 9999.9902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.935910000.4026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.6535 9999.9902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.367010000.4026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.0825 9999.9902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10004.367010001.2274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.935910001.2274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.077810001.2274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.222210001.2274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.791110000.4026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.6492 9998.7525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.7911 9998.7525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9994.9374 9999.2459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.9353 9999.9905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.220910000.4029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.5063 9999.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.5063 9999.1654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.2208 9998.7529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.9353 9999.1655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 17 18  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
  1 19  1  0  0  0  0
 20 14  1  0  0  0  0
 21 15  1  0  0  0  0
 22 17  1  0  0  0  0
 24 16  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB023099

> <DATABASE_NAME>
foodb

> <SMILES>
COC1=C(C)C(C)=C(\C=C\C(\C)=C\C=C\C(\C)=C\C(O)=O)C(C)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H26O3/c1-14(8-7-9-15(2)12-21(22)23)10-11-19-16(3)13-20(24-6)18(5)17(19)4/h7-13H,1-6H3,(H,22,23)/b9-7+,11-10+,14-8+,15-12+

> <INCHI_KEY>
IHUNBGSDBOWDMA-AQFIFDHZSA-N

> <FORMULA>
C21H26O3

> <MOLECULAR_WEIGHT>
326.4293

> <EXACT_MASS>
326.188194698

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
38.576298292691945

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E,4E,6E,8E)-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid

> <ALOGPS_LOGP>
5.20

> <JCHEM_LOGP>
5.5870487256666665

> <ALOGPS_LOGS>
-5.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.011075936120913

> <JCHEM_PKA_STRONGEST_BASIC>
-4.820120196843592

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
104.16649999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.78e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
acitretin

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB023099

> <GENERIC_NAME>
Isoacitretin

$$$$