Mrv1652305152101242D
34 33 0 0 0 0 999 V2000
9.3987 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6842 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3999 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6855 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1144 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3974 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9710 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1118 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8289 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6829 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2565 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8263 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5434 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9684 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5421 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5408 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.2578 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2539 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8276 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2552 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.9723 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5395 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1131 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9697 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.6868 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3987 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6842 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.4012 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1105 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.1157 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.4012 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6039 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1105 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4 3 1 0 0 0 0
5 3 1 0 0 0 0
7 4 1 0 0 0 0
8 6 1 0 0 0 0
9 5 1 0 0 0 0
10 6 1 0 0 0 0
11 7 1 0 0 0 0
12 8 1 0 0 0 0
13 9 1 0 0 0 0
14 10 1 0 0 0 0
15 11 1 0 0 0 0
16 12 1 0 0 0 0
17 13 1 0 0 0 0
18 14 1 0 0 0 0
19 15 1 0 0 0 0
20 16 1 0 0 0 0
21 17 1 0 0 0 0
22 18 1 0 0 0 0
23 19 1 0 0 0 0
24 20 1 0 0 0 0
25 21 1 0 0 0 0
26 22 1 0 0 0 0
27 1 1 0 0 0 0
27 23 1 0 0 0 0
28 2 1 0 0 0 0
28 24 1 0 0 0 0
28 27 1 0 0 0 0
29 25 1 0 0 0 0
30 26 1 0 0 0 0
31 29 2 0 0 0 0
32 29 1 0 0 0 0
33 30 2 0 0 0 0
34 30 1 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0006024
> <DATABASE_NAME>
MIME
> <SMILES>
CC(CCCCCCCCCCCCCC(O)=O)C(C)CCCCCCCCCCCC(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C30H58O4/c1-27(23-19-15-11-7-4-3-5-9-13-17-21-25-29(31)32)28(2)24-20-16-12-8-6-10-14-18-22-26-30(33)34/h27-28H,3-26H2,1-2H3,(H,31,32)(H,33,34)
> <INCHI_KEY>
BWSMSGXFEDFDNR-UHFFFAOYSA-N
> <FORMULA>
C30H58O4
> <MOLECULAR_WEIGHT>
482.79
> <EXACT_MASS>
482.433510348
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
92
> <JCHEM_AVERAGE_POLARIZABILITY>
64.01095299895759
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
13,14-dimethyloctacosanedioic acid
> <ALOGPS_LOGP>
9.11
> <JCHEM_LOGP>
10.845203185333332
> <ALOGPS_LOGS>
-7.24
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
5.253049650892543
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.650989659564581
> <JCHEM_POLAR_SURFACE_AREA>
74.6
> <JCHEM_REFRACTIVITY>
143.05820000000003
> <JCHEM_ROTATABLE_BOND_COUNT>
27
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.78e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
13,14-dimethyloctacosanedioic acid
> <JCHEM_VEBER_RULE>
0
$$$$