49852329
Mrv0541 07091216122D
122122 0 0 0 0 999 V2000
2.0930 -8.6627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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9.2379 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8089 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6668 3.7126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5234 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6668 4.5376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3799 -3.7126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3799 -2.8876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9524 3.3001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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12.0958 6.1876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5234 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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12.8103 8.2502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2379 3.7126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.2365 -6.6001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5248 8.6627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6668 6.1876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9509 -3.7126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5248 9.4877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2365 -7.4252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5220 -7.8377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0958 8.6627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5220 -6.1876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5220 -8.6627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2393 9.9002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8075 -9.0752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2393 10.7252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2365 -9.0752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8075 -9.9002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2365 -9.9002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5220 -10.3127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9538 11.1377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5248 11.1377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0930 -11.1377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4128 0.7569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7416 1.3264 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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8.7341 1.9737 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6340 0.0681 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3052 -0.5014 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8418 3.2319 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.6795 -7.6809 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.0930 -11.6493 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6045 -11.1377 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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27 28 2 0 0 0 0
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28 32 1 0 0 0 0
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31 36 2 0 0 0 0
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50121 1 0 0 0 0
50122 1 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0031573
> <DATABASE_NAME>
MIME
> <SMILES>
[H]OC1=C([H])C(=C(O[H])C(OC([H])([H])[H])=C1[H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C47H72O3/c1-36(2)18-11-19-37(3)20-12-21-38(4)22-13-23-39(5)24-14-25-40(6)26-15-27-41(7)28-16-29-42(8)30-17-31-43(9)32-33-44-34-45(48)35-46(50-10)47(44)49/h18,20,22,24,26,28,30,32,34-35,48-49H,11-17,19,21,23,25,27,29,31,33H2,1-10H3/b37-20+,38-22+,39-24+,40-26+,41-28+,42-30+,43-32+
> <INCHI_KEY>
CZFRMASEEPTBAQ-MYCGWMCTSA-N
> <FORMULA>
C47H72O3
> <MOLECULAR_WEIGHT>
685.0728
> <EXACT_MASS>
684.54814617
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_AVERAGE_POLARIZABILITY>
89.18624549123115
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-methoxy-6-[(2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaen-1-yl]benzene-1,4-diol
> <ALOGPS_LOGP>
9.57
> <JCHEM_LOGP>
14.555010831333332
> <ALOGPS_LOGS>
-6.42
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.631312969719481
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.732086351183144
> <JCHEM_PKA_STRONGEST_BASIC>
-4.905031037288307
> <JCHEM_POLAR_SURFACE_AREA>
49.69
> <JCHEM_REFRACTIVITY>
227.34400000000005
> <JCHEM_ROTATABLE_BOND_COUNT>
24
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.61e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
6-methoxy-2-octaprenylquinol
> <JCHEM_VEBER_RULE>
0
$$$$