523
  Mrv0541 02231214442D          

 22 22  0  0  0  0            999 V2000
    0.9574   -5.0146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3864   -5.0146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6732   -0.8896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3877   -1.3021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3877   -2.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9587   -1.3021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6732   -2.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9587   -2.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0605   -0.1611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2859   -0.1611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2443   -0.8896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2443   -2.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5298   -1.3021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8153   -0.8896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8153   -0.0646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1008   -1.3021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1008   -2.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3864   -2.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3864   -3.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1008   -3.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6719   -3.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6719   -4.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 22  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8 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
 16 17  1  0  0  0  0
 17 18  2  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
 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00523

> <DATABASE_NAME>
drugbank

> <SMILES>
C\C(\C=C\C1=C(C)CCCC1(C)C)=C\C=C\C(\C)=C\C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8-,16-14+

> <INCHI_KEY>
InChIKey=SHGAZHPCJJPHSC-ZVCIMWCZSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
35.951277654032104

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
300.20893014

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H28O2

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
5.66

> <JCHEM_LOGP>
5.014367711

> <ALOGPS_LOGS>
-4.80

> <JCHEM_MASS>
300.4351

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.996647744997455

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
97.79079999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.77e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9-cis-retinoic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00523

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Alitretinoin

> <SYNONYMS>
9-cis-Retinoic acid; Alitretinoin; Alitretinoína; Alitrétinoïne; Alitretinoinum

> <BRANDS>
Panretin; Toctino

$$$$