Mrv1652307161916582D          

 23 23  0  0  0  0            999 V2000
 9997.871610000.3828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5856 9999.9695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.299610000.3828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.0146 9999.9695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.730310000.3828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.4439 9999.9695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.157510000.3828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.8711 9999.9695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.584710000.3828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.3003 9999.9695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.584710001.2077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.157510001.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.299610001.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.445610001.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.731610001.6182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.4399 9998.3717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.9698 9999.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.444310000.3826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.7298 9999.9701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.7298 9999.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.4443 9998.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.1588 9999.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.1588 9999.9701    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
  3 13  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
  7  8  2  0  0  0  0
  7 12  1  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
 14 15  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 17  1  0  0  0  0
 22 16  1  0  0  0  0
 18 14  1  0  0  0  0
  1 23  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0012452

> <DATABASE_NAME>
bmdb

> <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_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_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
17.25421877581346

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.996647812346559

> <JCHEM_PKA_STRONGEST_BASIC>
-1.8128047748082965

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

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0012452

> <GENERIC_NAME>
all-trans-18-Hydroxyretinoic acid

$$$$