Mrv1652304092123372D
25 24 0 0 0 0 999 V2000
11.6605 7.5572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.3750 7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3750 6.3197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.0895 7.5572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8039 7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5184 7.5572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2329 7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9474 7.5572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6618 7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3763 7.5572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.0908 7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.0908 6.3197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.8052 7.5572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.5197 7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.2342 7.5572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.9487 7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.6631 7.5572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.3776 7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.0921 7.5572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.8065 7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.5210 7.5572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.2355 7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.9499 7.5572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.6644 7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.3789 7.5572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
2 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
11 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
M END
> <DATABASE_ID>
HMDB0340430
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCCCCCCCCCCCC(C)CCCCCCCC(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C23H46O2/c1-3-4-5-6-7-8-9-10-11-13-16-19-22(2)20-17-14-12-15-18-21-23(24)25/h22H,3-21H2,1-2H3,(H,24,25)
> <INCHI_KEY>
CHTSHXTVCVUEMO-UHFFFAOYSA-N
> <FORMULA>
C23H46O2
> <MOLECULAR_WEIGHT>
354.619
> <EXACT_MASS>
354.349780721
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_ATOM_COUNT>
71
> <JCHEM_AVERAGE_POLARIZABILITY>
48.76311101872332
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
9-methyldocosanoic acid
> <ALOGPS_LOGP>
9.37
> <JCHEM_LOGP>
9.211013864000002
> <ALOGPS_LOGS>
-7.14
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.721786699107349
> <JCHEM_POLAR_SURFACE_AREA>
37.3
> <JCHEM_REFRACTIVITY>
109.23819999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
20
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.59e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
9-methyldocosanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$