Mrv1652303202019022D
29 28 0 0 0 0 999 V2000
0.6410 -0.9619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6410 -0.1600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0004 0.2401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7213 -0.1600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7213 -0.9619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4430 -1.4430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4430 -2.2448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7213 -2.6457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0004 -2.2448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6410 -2.6457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3628 -2.2448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0844 -2.6457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8061 -2.2448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8061 -1.4430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0844 -0.9619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0844 -0.1600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8061 0.2401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8061 1.0421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0844 1.4430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3628 1.0421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7213 1.4430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7213 2.2448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0004 2.6457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7213 2.2448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7213 1.4430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4430 1.0421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8061 0.9619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1646 1.4430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1646 2.2448 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
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
25 26 1 0 0 0 0
26 28 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0029701
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCCCCCCCCCCCCCCCCCCCCCCCCC(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C29H60/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29(2)3/h29H,4-28H2,1-3H3
> <INCHI_KEY>
YGCGPCUUTAKOEU-UHFFFAOYSA-N
> <FORMULA>
C29H60
> <MOLECULAR_WEIGHT>
408.7867
> <EXACT_MASS>
408.46950192
> <JCHEM_ACCEPTOR_COUNT>
0
> <JCHEM_ATOM_COUNT>
89
> <JCHEM_AVERAGE_POLARIZABILITY>
61.00019113235192
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-methyloctacosane
> <ALOGPS_LOGP>
10.89
> <JCHEM_LOGP>
13.198667618999998
> <ALOGPS_LOGS>
-8.03
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_POLAR_SURFACE_AREA>
0.0
> <JCHEM_REFRACTIVITY>
135.1788
> <JCHEM_ROTATABLE_BOND_COUNT>
25
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.84e-06 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-methyloctacosane
> <JCHEM_VEBER_RULE>
0
$$$$