Mrv1652308141918252D
24 23 0 0 0 0 999 V2000
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4290 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1435 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8580 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2869 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0014 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7159 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4304 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1449 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8593 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5739 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2883 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0028 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7173 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4318 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1462 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8608 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5752 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2898 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5752 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.0042 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.2898 -0.8250 0.0000 O 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
20 22 2 0 0 0 0
21 23 1 0 0 0 0
21 24 2 0 0 0 0
M END
> <DATABASE_ID>
FDB093465
> <DATABASE_NAME>
foodb
> <SMILES>
CCCCCCCCCCCCCCCCCCCC(=O)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C21H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(22)21(23)24/h2-19H2,1H3,(H,23,24)
> <INCHI_KEY>
RNIWLIHFOSDVEB-UHFFFAOYSA-N
> <FORMULA>
C21H40O3
> <MOLECULAR_WEIGHT>
340.548
> <EXACT_MASS>
340.297745148
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
64
> <JCHEM_AVERAGE_POLARIZABILITY>
44.9647673346803
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-oxohenicosanoic acid
> <ALOGPS_LOGP>
8.25
> <JCHEM_LOGP>
8.324077105333334
> <ALOGPS_LOGS>
-6.91
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6035541200408097
> <JCHEM_PKA_STRONGEST_BASIC>
-9.6567086681571
> <JCHEM_POLAR_SURFACE_AREA>
54.37
> <JCHEM_REFRACTIVITY>
100.83359999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
19
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.19e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-oxohenicosanoic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB093465
> <GENERIC_NAME>
C21:0, oxo
$$$$