Mrv0541 05061310302D
31 31 0 0 0 0 999 V2000
6.4302 -13.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -14.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 -13.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 -14.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 -13.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 -14.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 -13.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4315 -14.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1460 -13.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8605 -14.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5749 -13.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2894 -14.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0039 -13.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7184 -14.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4328 -13.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1473 -14.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8618 -13.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.5762 -14.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.2907 -13.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.0052 -14.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.7197 -13.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.4341 -14.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.1486 -13.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.5775 -13.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.8631 -14.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.2920 -14.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.8631 -14.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.2920 -14.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.5775 -15.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.0065 -13.6125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.5775 -16.0875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
3 2 1 0 0 0 0
4 3 1 0 0 0 0
5 4 1 0 0 0 0
6 5 1 0 0 0 0
7 6 1 0 0 0 0
8 7 1 0 0 0 0
9 8 1 0 0 0 0
10 9 1 0 0 0 0
11 10 1 0 0 0 0
12 11 1 0 0 0 0
13 12 1 0 0 0 0
14 13 1 0 0 0 0
15 14 1 0 0 0 0
16 15 1 0 0 0 0
17 16 1 0 0 0 0
18 17 1 0 0 0 0
19 18 1 0 0 0 0
20 19 1 0 0 0 0
21 20 1 0 0 0 0
22 21 1 0 0 0 0
23 22 1 0 0 0 0
27 23 1 0 0 0 0
27 24 2 0 0 0 0
27 25 1 0 0 0 0
28 24 1 0 0 0 0
28 26 2 0 0 0 0
29 25 2 0 0 0 0
29 26 1 0 0 0 0
30 28 1 0 0 0 0
31 29 1 0 0 0 0
M END
> <DATABASE_ID>
FDB017907
> <DATABASE_NAME>
foodb
> <SMILES>
CCCCCCCCCCCCCCCCCCCCCCCC1=CC(O)=CC(O)=C1
> <INCHI_IDENTIFIER>
InChI=1S/C29H52O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-24-28(30)26-29(31)25-27/h24-26,30-31H,2-23H2,1H3
> <INCHI_KEY>
OHTBGMREZYLZQD-UHFFFAOYSA-N
> <FORMULA>
C29H52O2
> <MOLECULAR_WEIGHT>
432.722
> <EXACT_MASS>
432.396730908
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_AVERAGE_POLARIZABILITY>
59.43773801199652
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
5-tricosylbenzene-1,3-diol
> <ALOGPS_LOGP>
10.15
> <JCHEM_LOGP>
11.660047192
> <ALOGPS_LOGS>
-7.11
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
10.811350807010252
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.359032641624808
> <JCHEM_PKA_STRONGEST_BASIC>
-5.665057916048593
> <JCHEM_POLAR_SURFACE_AREA>
40.46
> <JCHEM_REFRACTIVITY>
136.28300000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
22
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.35e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
5-tricosylbenzene-1,3-diol
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB017907
> <GENERIC_NAME>
5-Tricosyl-1,3-benzenediol
$$$$