Mrv0541 02241204052D          

 23 23  0  0  0  0            999 V2000
    9.0739  -11.6744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0739  -12.4994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3594  -11.2618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3594  -12.9119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6450  -11.6744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6449  -12.4994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3594  -10.4368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7884  -11.2618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5028  -11.6744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2173  -11.2618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9318  -11.6743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6463  -11.2618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3608  -11.6743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0752  -11.2618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7897  -11.6744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5042  -11.2618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2187  -11.6744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0752  -10.4368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2173  -10.4368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7884  -12.9119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5042  -10.4368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7884  -12.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6450  -10.0243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  3  1  0  0  0  0
  8  1  1  0  0  0  0
  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 14  1  0  0  0  0
 19 10  1  0  0  0  0
 20  2  1  0  0  0  0
 21 16  2  0  0  0  0
 22  2  1  0  0  0  0
 23  7  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00453

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H28O3/c1-15(7-5-8-16(2)13-19(22)23)10-11-18-17(14-21)9-6-12-20(18,3)4/h5,7-8,10-11,13,21H,6,9,12,14H2,1-4H3,(H,22,23)/b8-5+,11-10+,15-7+,16-13+

> <INCHI_KEY>
XSJOIRFEYHJNAW-FCKHSPHMSA-N

> <FORMULA>
C20H28O3

> <MOLECULAR_WEIGHT>
316.4345

> <EXACT_MASS>
316.203844762

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9943172510056528

> <JCHEM_AVERAGE_POLARIZABILITY>
37.46980704772441

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E,4E,6E,8E)-9-[2-(hydroxymethyl)-6,6-dimethylcyclohex-1-en-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenoic acid

> <ALOGPS_LOGP>
4.79

> <JCHEM_LOGP>
3.7335965543333325

> <ALOGPS_LOGS>
-4.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
17.25421877581346

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.757033502410523

> <JCHEM_PKA_STRONGEST_BASIC>
-1.812804824394634

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
99.56549999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.49e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00453

> <NAME>
18-Hydroxyretinoic acid

> <CAS_NUMBER>
63531-93-1

> <UNII>
REU22CK3HJ

$$$$