Mrv0541 02241201472D          

 21 21  0  0  0  0            999 V2000
    9.8847   -6.2947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8847   -7.1197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5992   -7.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5992   -8.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8847   -8.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1702   -8.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1702   -7.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0117   -9.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4242   -8.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3137   -7.1197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0282   -7.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7426   -7.1197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4571   -7.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1716   -7.1197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8861   -7.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6006   -7.1197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6006   -6.2947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3150   -7.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0295   -7.1197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7440   -7.5322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7426   -6.2947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 21  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0091519

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H32O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-12,17,21H,7,10,13-15H2,1-5H3/b9-6+,12-11+,16-8+

> <INCHI_KEY>
OVBOQVAIYMSUDT-HRYGCDPOSA-N

> <FORMULA>
C20H32O

> <MOLECULAR_WEIGHT>
288.4675

> <EXACT_MASS>
288.245315646

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
37.129618698905276

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
6.11

> <JCHEM_LOGP>
4.9437651943333325

> <ALOGPS_LOGS>
-4.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.210687470458222

> <JCHEM_PKA_STRONGEST_BASIC>
-1.8318453004215733

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
97.22739999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.34e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
13,14-dihydroretinol

> <JCHEM_VEBER_RULE>
1

> <NP-MRD_ID>
NP0091519

> <GENERIC_NAME>
all-trans-13,14-Dihydroretinol

$$$$