Mrv1652306121923322D          

 24 24  0  0  0  0            999 V2000
 9998.589110000.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.3036 9999.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.017210000.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.7329 9999.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.446610000.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.1623 9999.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.875910000.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.017210001.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.162210001.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.731310000.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5891 9998.7624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.7313 9998.7624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9994.8776 9999.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.875410000.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.160910000.4128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.446410000.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.4463 9999.1753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.1608 9998.7628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8754 9999.1753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.875510001.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.590610000.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.5910 9999.1753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.8768 9998.7625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10004.3057 9998.7632    0.0000 O   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  8  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
 12 13  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
  1 14  1  0  0  0  0
 15  9  1  0  0  0  0
 16 10  1  0  0  0  0
 17 12  1  0  0  0  0
 19 11  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0003039

> <DATABASE_NAME>
bmdb

> <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-UGOGCBOOSA-N

> <FORMULA>
C21H26O3

> <MOLECULAR_WEIGHT>
326.4293

> <EXACT_MASS>
326.188194698

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
38.3854790417451

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2Z,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>
acetretin

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0003039

> <GENERIC_NAME>
Isoacitretin

> <SYNONYMS>
13-cis-Acitretin; 13-cis-Etretin; Soriatane

$$$$