Mrv1652303202019012D
26 25 0 0 0 0 999 V2000
12.8980 8.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6125 7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3270 8.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0414 7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7559 8.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4704 7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1849 8.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8993 7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.6138 8.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.3283 7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.0427 8.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.7572 7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.4717 8.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.1862 7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.9006 8.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.6151 7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.3296 8.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.0440 7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.7585 8.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.4730 7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.1874 8.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.9019 7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.6164 8.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.3309 7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.0453 8.2717 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
29.3309 7.0342 0.0000 O 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 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 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
12 13 1 0 0 0 0
13 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 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
24 25 1 0 0 0 0
24 26 2 0 0 0 0
M CHG 1 25 -1
M END
> <DATABASE_ID>
MMDBc0054672
> <DATABASE_NAME>
MIME
> <SMILES>
CCCCCCCCCCCCCCCCCCCCCCCC([O-])=O
> <INCHI_IDENTIFIER>
InChI=1S/C24H48O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26/h2-23H2,1H3,(H,25,26)/p-1
> <INCHI_KEY>
QZZGJDVWLFXDLK-UHFFFAOYSA-M
> <FORMULA>
C24H47O2
> <MOLECULAR_WEIGHT>
367.6288
> <EXACT_MASS>
367.357605748
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_ATOM_COUNT>
73
> <JCHEM_AVERAGE_POLARIZABILITY>
51.06590571837046
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
-1
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
tetracosanoate
> <ALOGPS_LOGP>
9.89
> <JCHEM_LOGP>
9.813132097666667
> <ALOGPS_LOGS>
-7.48
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.952019655228562
> <JCHEM_POLAR_SURFACE_AREA>
40.129999999999995
> <JCHEM_REFRACTIVITY>
124.72869999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
22
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.27e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
lignocerate
> <JCHEM_VEBER_RULE>
0
$$$$