Mrv1909 03082322382D          

 22 22  0  0  0  0            999 V2000
    1.0716    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9703    2.2819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0309    2.2819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716    0.0000    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
  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
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  7 12  1  0  0  0  0
  3 13  1  0  0  0  0
  1 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 14 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>
SHGAZHPCJJPHSC-ZVCIMWCZSA-N

> <FORMULA>
C20H28O2

> <MOLECULAR_WEIGHT>
300.4351

> <EXACT_MASS>
300.20893014

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9943172524888088

> <JCHEM_AVERAGE_POLARIZABILITY>
35.906312045798735

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <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

> <JCHEM_LOGP>
5.014367711

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.757033385475081

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
97.7908

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
4-amino-N-{1-[(3-chloro-2-fluorophenyl)amino]-6-methylisoquinolin-5-yl}thieno[3,2-d]pyrimidine-7-carboxamide

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00523

> <SECONDARY_ACCESSION_NUMBERS>
APRD00017

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Alitretinoin

> <SYNONYMS>
(2E,4E,6Z,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexen-1-yl)-2,4,6,8-nonatetraenoic acid; (7E,9Z,11E,13E)-retinoic acid; 9-cis-retinoic acid; 9-cis-Tretinoin; 9(Z)-Retinoic acid; Alitretinoin; Alitretinoína; Alitrétinoïne; Alitretinoinum

> <PRODUCTS>
Clindamycin 1% / Niacinamide 4% / Tretinoin 0.05%; Hanzema; Panretin; Toctino

$$$$