Mrv1652305152100532D
26 25 0 0 0 0 999 V2000
-4.2761 3.0138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7360 2.3902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9259 2.5461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3858 1.9224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5757 2.0783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0356 1.4547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2254 1.6106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0446 2.3902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8547 2.5461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3948 1.9224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2050 2.0783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4750 2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9349 3.4815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2050 4.2611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0151 4.4170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5552 3.7933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3653 3.9493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9054 3.3256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7155 3.4815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2556 2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0658 3.0138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9856 2.0783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3056 0.6751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3146 0.9870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1248 1.1429 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7450 1.4547 0.0000 H 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 2 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 2 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 2 0 0 0 0
22 20 1 0 0 0 0
23 6 1 0 0 0 0
24 7 1 0 0 0 0
25 10 1 0 0 0 0
26 11 1 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0005209
> <DATABASE_NAME>
MIME
> <SMILES>
[H]\C(CCCCC)=C(/[H])CC\C([H])=C(\[H])CCCCCCCCC(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C20H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,10-11H,2-5,8-9,12-19H2,1H3,(H,21,22)/b7-6-,11-10-
> <INCHI_KEY>
LZHSQQHUCUUTJU-QOXWLJPHSA-N
> <FORMULA>
C20H36O2
> <MOLECULAR_WEIGHT>
308.506
> <EXACT_MASS>
308.271530399
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_ATOM_COUNT>
58
> <JCHEM_AVERAGE_POLARIZABILITY>
39.74443352872727
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(10Z,14Z)-icosa-10,14-dienoic acid
> <ALOGPS_LOGP>
7.82
> <JCHEM_LOGP>
7.311014124333333
> <ALOGPS_LOGS>
-6.75
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA_STRONGEST_ACIDIC>
5.021116877046745
> <JCHEM_POLAR_SURFACE_AREA>
37.3
> <JCHEM_REFRACTIVITY>
97.72079999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
16
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
5.46e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(10Z,14Z)-icosa-10,14-dienoic acid
> <JCHEM_VEBER_RULE>
0
$$$$