Mrv0541 05061308322D
32 31 0 0 0 0 999 V2000
-11.3289 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3907 6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.6145 6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6762 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9000 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9618 6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1855 6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2473 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4711 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5328 6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7566 6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0421 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3276 6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6132 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8987 6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1842 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4698 6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7553 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0408 6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8184 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3263 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1039 6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6119 6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3894 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1026 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6749 6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8171 6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2460 6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9605 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5315 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9605 4.8908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5315 4.8908 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 6 1 0 0 0 0
9 7 1 0 0 0 0
10 8 1 0 0 0 0
11 9 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 10 1 0 0 0 0
21 19 1 0 0 0 0
22 20 1 0 0 0 0
23 21 1 0 0 0 0
24 22 1 0 0 0 0
25 23 1 0 0 0 0
26 24 1 0 0 0 0
27 25 1 0 0 0 0
29 26 1 0 0 0 0
29 28 1 0 0 0 0
30 27 1 0 0 0 0
30 28 1 0 0 0 0
31 29 2 0 0 0 0
32 30 2 0 0 0 0
M END
> <DATABASE_ID>
NP0335592
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CCCCCCCCCCCCCCCCCCC(=O)CC(=O)CCCCCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C30H58O2/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-21-23-25-27-30(32)28-29(31)26-24-22-20-10-8-6-4-2/h3-28H2,1-2H3
> <INCHI_KEY>
MLZRWTUVYZCXQG-UHFFFAOYSA-N
> <FORMULA>
C30H58O2
> <MOLECULAR_WEIGHT>
450.7803
> <EXACT_MASS>
450.4436811
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_AVERAGE_POLARIZABILITY>
62.20767848594674
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
triacontane-10,12-dione
> <ALOGPS_LOGP>
9.86
> <JCHEM_LOGP>
11.954284765999999
> <ALOGPS_LOGS>
-7.41
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
7.812487252068464
> <JCHEM_PKA_STRONGEST_BASIC>
-7.189171717423207
> <JCHEM_POLAR_SURFACE_AREA>
34.14
> <JCHEM_REFRACTIVITY>
141.1668
> <JCHEM_ROTATABLE_BOND_COUNT>
27
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.76e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
triacontane-10,12-dione
> <JCHEM_VEBER_RULE>
0
$$$$