Mrv2104 05262318192D
41 42 0 0 0 0 999 V2000
7.1843 -5.3678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8987 -6.6053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7566 -6.6053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6145 -6.6053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.9438 -3.1680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3189 -3.4545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.4401 -5.9825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9421 -6.4123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3277 -5.7803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1856 -5.7803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0435 -5.7803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6132 -5.3678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0422 -5.3678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4711 -5.3678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9000 -5.3678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3290 -5.3678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.8775 -5.5527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.3472 -4.9207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8152 -6.2690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7579 -5.3678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0027 -6.4123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.5630 -6.5302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.0327 -5.8982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8987 -5.7803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7566 -5.7803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6145 -5.7803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.6617 -3.9433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8492 -4.0865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.9098 -5.3505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.0973 -5.4938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.6900 -5.4094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.5347 -5.0640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.1920 -4.5753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.5670 -4.8618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4724 -5.7803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.3755 -6.3869 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.9721 -4.6342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.2526 -5.8392 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.2203 -6.0414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.0044 -4.4320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.7546 -5.0050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12 9 1 0 0 0 0
13 9 1 0 0 0 0
14 10 1 0 0 0 0
15 10 1 0 0 0 0
16 11 1 0 0 0 0
18 17 1 0 0 0 0
20 11 1 0 0 0 0
21 19 1 0 0 0 0
23 22 1 0 0 0 0
24 1 1 0 0 0 0
24 2 1 0 0 0 0
24 12 1 0 0 0 0
25 3 1 0 0 0 0
25 13 1 0 0 0 0
25 14 1 0 0 0 0
26 4 1 0 0 0 0
26 15 1 0 0 0 0
26 16 1 0 0 0 0
27 5 1 0 0 0 0
28 6 1 0 0 0 0
28 27 1 0 0 0 0
29 7 1 0 0 0 0
30 19 1 0 0 0 0
30 29 2 0 0 0 0
31 17 1 0 0 0 0
32 18 1 0 0 0 0
33 27 2 0 0 0 0
33 29 1 0 0 0 0
34 28 2 0 0 0 0
34 30 1 0 0 0 0
35 8 1 0 0 0 0
35 20 1 0 0 0 0
35 21 1 0 0 0 0
36 22 1 0 0 0 0
37 31 2 0 0 0 0
38 32 2 0 0 0 0
39 23 1 0 0 0 0
39 31 1 0 0 0 0
40 32 1 0 0 0 0
40 33 1 0 0 0 0
41 34 1 0 0 0 0
41 35 1 0 0 0 0
M END
> <DATABASE_ID>
NP0338503
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CC(C)CCCC(C)CCCC(C)CCCC1(C)CCC2=C(C)C(OC(=O)CCC(=O)OCCO)=C(C)C(C)=C2O1
> <INCHI_IDENTIFIER>
InChI=1/C35H58O6/c1-24(2)12-9-13-25(3)14-10-15-26(4)16-11-20-35(8)21-19-30-29(7)33(27(5)28(6)34(30)41-35)40-32(38)18-17-31(37)39-23-22-36/h24-26,36H,9-23H2,1-8H3
> <INCHI_KEY>
AOBORMOPSGHCAX-UHFFFAOYNA-N
> <FORMULA>
C35H58O6
> <MOLECULAR_WEIGHT>
574.843
> <EXACT_MASS>
574.423339588
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
99
> <JCHEM_AVERAGE_POLARIZABILITY>
70.8373257049152
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
1-(2-hydroxyethyl) 2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydro-2H-1-benzopyran-6-yl butanedioate
> <JCHEM_LOGP>
9.699198347000001
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
15.096551863267063
> <JCHEM_PKA_STRONGEST_BASIC>
-2.756568215006987
> <JCHEM_POLAR_SURFACE_AREA>
82.06
> <JCHEM_REFRACTIVITY>
166.48030000000003
> <JCHEM_ROTATABLE_BOND_COUNT>
20
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
vitamin E-tpgs
> <JCHEM_VEBER_RULE>
0
$$$$