Mrv1652309151721502D
21 20 0 0 1 0 999 V2000
5.2477 -10.9404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9621 -11.3529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6766 -10.9404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3910 -11.3529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1056 -10.9404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8200 -11.3529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5345 -10.9404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3595 -10.9404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0740 -11.3529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7884 -10.9404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5029 -11.3529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2174 -10.9404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5332 -11.3529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9318 -11.3529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6463 -10.9404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3608 -11.3529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0752 -10.9404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0753 -10.1154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.7897 -11.3530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3909 -12.1779 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8187 -10.9403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
6 7 1 0 0 0 0
7 8 2 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
1 13 1 0 0 0 0
12 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 19 1 0 0 0 0
17 18 2 0 0 0 0
4 20 1 0 0 0 0
13 21 1 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0000789
> <DATABASE_NAME>
MIME
> <SMILES>
CCCCCC(O)\C=C\C=C/CCCCCCCC(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C18H32O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15,17,19H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7-,15-12+
> <INCHI_KEY>
HNICUWMFWZBIFP-BSZOFBHHSA-N
> <FORMULA>
C18H32O3
> <MOLECULAR_WEIGHT>
296.451
> <EXACT_MASS>
296.23514489
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
53
> <JCHEM_AVERAGE_POLARIZABILITY>
36.53117396068553
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(9Z,11E)-13-hydroxyoctadeca-9,11-dienoic acid
> <ALOGPS_LOGP>
5.88
> <JCHEM_LOGP>
5.191065727333333
> <ALOGPS_LOGS>
-5.00
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
17.795677909269454
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.9881674023842
> <JCHEM_PKA_STRONGEST_BASIC>
-1.5759706009659333
> <JCHEM_POLAR_SURFACE_AREA>
57.53
> <JCHEM_REFRACTIVITY>
90.03429999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
14
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.98e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(9Z,11E)-13-hydroxyoctadeca-9,11-dienoic acid
> <JCHEM_VEBER_RULE>
0
$$$$