Mrv0541 05061308332D
28 27 0 0 0 0 999 V2000
-11.7414 -6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1203 -6.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.0270 -6.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4059 -6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3125 -6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6914 -6.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5980 -6.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8836 -6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1691 -6.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4546 -6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7401 -6.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0257 -6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3112 -6.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5967 -6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8823 -6.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1678 -6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4533 -6.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7388 -6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0244 -6.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3099 -6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4046 -6.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9769 -6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1190 -6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5480 -6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2624 -6.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8335 -6.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2624 -5.1927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8335 -5.1927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3 1 1 0 0 0 0
4 2 1 0 0 0 0
5 3 1 0 0 0 0
6 4 1 0 0 0 0
7 5 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
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 1 0 0 0 0
22 6 1 0 0 0 0
23 21 1 0 0 0 0
25 22 1 0 0 0 0
25 24 1 0 0 0 0
26 23 1 0 0 0 0
26 24 1 0 0 0 0
27 25 2 0 0 0 0
28 26 2 0 0 0 0
M END
> <DATABASE_ID>
NP0335448
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CCCCCCCCCCCCCCCCCCCC(=O)CC(=O)CCCC
> <INCHI_IDENTIFIER>
InChI=1S/C26H50O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-26(28)24-25(27)22-6-4-2/h3-24H2,1-2H3
> <INCHI_KEY>
YQRDDYBTAIQGSK-UHFFFAOYSA-N
> <FORMULA>
C26H50O2
> <MOLECULAR_WEIGHT>
394.674
> <EXACT_MASS>
394.381080844
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_AVERAGE_POLARIZABILITY>
53.863234402723734
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
hexacosane-5,7-dione
> <ALOGPS_LOGP>
9.20
> <JCHEM_LOGP>
10.176010106
> <ALOGPS_LOGS>
-7.20
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
7.812493656657729
> <JCHEM_PKA_STRONGEST_BASIC>
-7.189170246119984
> <JCHEM_POLAR_SURFACE_AREA>
34.14
> <JCHEM_REFRACTIVITY>
122.76279999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
23
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.50e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
hexacosane-5,7-dione
> <JCHEM_VEBER_RULE>
0
$$$$