Mrv1572004251602372D          

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   23.5775    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.1486    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0446   -0.6055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.1473   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.0039   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.0039   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.7197    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.7197    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.0052    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM021162

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(COC(=O)C(\[H])=C(/C)\C(\[H])=C(/[H])\C(\[H])=C(/C)\C(\[H])=C(/[H])C1=C(C)CCCC1(C)C)=C(\C)/C(/[H])=C(\[H])/C(/[H])=C(\C)/C(/[H])=C(\[H])C1=C(C)CCCC1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C40H56O2/c1-30(21-23-36-34(5)19-13-26-39(36,7)8)15-11-17-32(3)25-28-42-38(41)29-33(4)18-12-16-31(2)22-24-37-35(6)20-14-27-40(37,9)10/h11-12,15-18,21-25,29H,13-14,19-20,26-28H2,1-10H3/b17-11+,18-12+,23-21+,24-22+,30-15+,31-16+,32-25+,33-29+

> <INCHI_KEY>
QNCTWCFXYGJGKU-CHOOPKNISA-N

> <FORMULA>
C40H56O2

> <MOLECULAR_WEIGHT>
568.886

> <EXACT_MASS>
568.428031043

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_POLARIZABILITY>
72.76539821309703

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
9.12

> <JCHEM_LOGP>
10.606265342

> <ALOGPS_LOGS>
-6.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.825490923646313

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
192.222

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.06e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Retinyl retinoate

$$$$