Mrv1652305152100502D
23 23 0 0 1 0 999 V2000
2.8579 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1460 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4315 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 -6.6000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.4315 -6.6000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12.1460 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8605 -6.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.1460 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 -8.6625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 -7.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 -7.0125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1460 -7.0125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3 1 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
13 2 2 0 0 0 0
14 11 1 1 0 0 0
14 12 1 0 0 0 0
15 12 1 0 0 0 0
15 13 1 0 0 0 0
15 16 1 1 0 0 0
17 13 1 0 0 0 0
18 16 2 0 0 0 0
19 16 1 0 0 0 0
20 17 2 0 0 0 0
21 14 1 0 0 0 0
21 17 1 0 0 0 0
14 22 1 6 0 0 0
15 23 1 6 0 0 0
M END
> <DATABASE_ID>
MMDBc0005114
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@]1(CCCCCCCCCC)C[C@@]([H])(C(O)=O)C(=C)C(=O)O1
> <INCHI_IDENTIFIER>
InChI=1S/C17H28O4/c1-3-4-5-6-7-8-9-10-11-14-12-15(16(18)19)13(2)17(20)21-14/h14-15H,2-12H2,1H3,(H,18,19)/t14-,15+/m0/s1
> <INCHI_KEY>
AMRFXZBKMJOJJA-LSDHHAIUSA-N
> <FORMULA>
C17H28O4
> <MOLECULAR_WEIGHT>
296.407
> <EXACT_MASS>
296.198759382
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
49
> <JCHEM_AVERAGE_POLARIZABILITY>
34.562633254517735
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(4R,6S)-6-decyl-3-methylidene-2-oxooxane-4-carboxylic acid
> <ALOGPS_LOGP>
4.95
> <JCHEM_LOGP>
4.997152206333334
> <ALOGPS_LOGS>
-5.26
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.275528089278096
> <JCHEM_PKA_STRONGEST_BASIC>
-6.882330687486552
> <JCHEM_POLAR_SURFACE_AREA>
63.599999999999994
> <JCHEM_REFRACTIVITY>
81.27769999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
10
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.62e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(4R,6S)-6-decyl-3-methylidene-2-oxooxane-4-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$