Mrv1652304032019092D
24 23 0 0 0 0 999 V2000
9.1505 -0.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8650 0.2001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5568 -0.2492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8650 1.0251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4360 0.2001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7215 -0.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0297 0.2369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3622 -0.2479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5372 -0.2479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8698 0.2369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1779 -0.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4635 0.2001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7284 -0.1744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0139 0.2381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3220 -0.2112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4970 -0.2112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1704 0.2737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8623 -0.1756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5542 0.2737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2216 -0.2112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9135 0.2381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6280 -0.1744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3199 0.2749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0118 -0.1744 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
2 4 2 0 0 0 0
1 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 2 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
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
M END
> <DATABASE_ID>
NP0341334
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CCCCCCCC\C=C/CCCCC\C=C/CCCCC(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C22H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h9-10,16-17H,2-8,11-15,18-21H2,1H3,(H,23,24)/b10-9-,17-16-
> <INCHI_KEY>
ILJOFPXBYTXXCP-PWTUJKELSA-N
> <FORMULA>
C22H40O2
> <MOLECULAR_WEIGHT>
336.56
> <EXACT_MASS>
336.302830528
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_ATOM_COUNT>
64
> <JCHEM_AVERAGE_POLARIZABILITY>
44.22167653453158
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(6Z,13Z)-docosa-6,13-dienoic acid
> <ALOGPS_LOGP>
8.56
> <JCHEM_LOGP>
8.200151454333335
> <ALOGPS_LOGS>
-7.10
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.885821319747302
> <JCHEM_POLAR_SURFACE_AREA>
37.3
> <JCHEM_REFRACTIVITY>
106.9228
> <JCHEM_ROTATABLE_BOND_COUNT>
18
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.70e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(6Z,13Z)-docosa-6,13-dienoic acid
> <JCHEM_VEBER_RULE>
0
$$$$