Mrv0541 02231218062D          

 29 30  0  0  0  0            999 V2000
    5.3330    2.1409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7620    5.4410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7620    2.1409    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751   -4.4592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751   -5.2842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -5.6968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -4.0467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9041   -5.2842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9041   -4.4592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -4.4592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -3.7448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -3.2217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6185   -4.0467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9041   -2.8092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9041   -1.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6185   -1.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6185   -0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3330   -0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3330    0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0475    0.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6185    0.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0475    1.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7620    2.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0475    3.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4765    3.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0475    4.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4765    4.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7620    4.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  2  0  0  0  0
  2 29  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  2  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB05076

> <DATABASE_NAME>
drugbank

> <SMILES>
C\C(\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C(/C)=C/C(=O)NC1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H33NO2/c1-19(11-16-24-21(3)10-7-17-26(24,4)5)8-6-9-20(2)18-25(29)27-22-12-14-23(28)15-13-22/h6,8-9,11-16,18,28H,7,10,17H2,1-5H3,(H,27,29)/b9-6+,16-11+,19-8+,20-18+

> <INCHI_KEY>
AKJHMTWEGVYYSE-FXILSDISSA-N

> <FORMULA>
C26H33NO2

> <MOLECULAR_WEIGHT>
391.5457

> <EXACT_MASS>
391.251129305

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.003559315346797039

> <JCHEM_AVERAGE_POLARIZABILITY>
47.67340632494771

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E,4E,6E,8E)-N-(4-hydroxyphenyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenamide

> <ALOGPS_LOGP>
6.31

> <JCHEM_LOGP>
6.1451042870000006

> <ALOGPS_LOGS>
-5.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.11211592504473

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.447084298847619

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2461780193702023

> <JCHEM_POLAR_SURFACE_AREA>
49.33

> <JCHEM_REFRACTIVITY>
128.049

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.19e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05076

> <SECONDARY_ACCESSION_NUMBERS>
DB03922

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Fenretinide

> <SYNONYMS>
4-HPR; 4-hydroxy(phenyl)retinamide; 4-hydroxyphenyl retinamide; Fenretinida; Fenretinide; Fenretinidum; N-(4-hydroxyphenyl)all-trans retinamide

$$$$