Mrv0541 05061310312D
25 25 0 0 0 0 999 V2000
5.7158 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4315 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1460 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8605 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5749 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2894 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0039 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7184 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4328 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1473 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.5762 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8618 -11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.2907 -11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8618 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.2907 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.5762 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.0052 -9.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.5762 -12.3750 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 2 0 0 0 0
17 16 1 0 0 0 0
21 17 1 0 0 0 0
21 18 2 0 0 0 0
21 19 1 0 0 0 0
22 18 1 0 0 0 0
22 20 2 0 0 0 0
23 19 2 0 0 0 0
23 20 1 0 0 0 0
24 22 1 0 0 0 0
25 23 1 0 0 0 0
M END
> <DATABASE_ID>
FDB017916
> <DATABASE_NAME>
foodb
> <SMILES>
CCCCCCCCCCCCCC\C=C\CC1=CC(O)=CC(O)=C1
> <INCHI_IDENTIFIER>
InChI=1S/C23H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-18-22(24)20-23(25)19-21/h15-16,18-20,24-25H,2-14,17H2,1H3/b16-15+
> <INCHI_KEY>
BPEIRDYFAYZUNF-FOCLMDBBSA-N
> <FORMULA>
C23H38O2
> <MOLECULAR_WEIGHT>
346.5466
> <EXACT_MASS>
346.28718046
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_AVERAGE_POLARIZABILITY>
45.40334400345692
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
5-[(2E)-heptadec-2-en-1-yl]benzene-1,3-diol
> <ALOGPS_LOGP>
8.88
> <JCHEM_LOGP>
8.630713545333334
> <ALOGPS_LOGS>
-6.28
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
10.643466910246552
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.18173275019155
> <JCHEM_PKA_STRONGEST_BASIC>
-5.671621720039284
> <JCHEM_POLAR_SURFACE_AREA>
40.46
> <JCHEM_REFRACTIVITY>
109.7936
> <JCHEM_ROTATABLE_BOND_COUNT>
15
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.82e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
5-[(2E)-heptadec-2-en-1-yl]benzene-1,3-diol
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB017916
> <GENERIC_NAME>
5-(2-Heptadecenyl)-1,3-benzenediol
$$$$