Mrv1652304272018532D
21 20 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
12.8608 1.6500 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 O 0 0 0 0 0 0 0 0 0 0 0 0
12.1462 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
2 21 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 2 0 0 0 0
19 21 1 0 0 0 0
M END
> <DATABASE_ID>
CDB005761
> <DATABASE_NAME>
CDB
> <SMILES>
CCCCCCCCCCCCCCCCCC(=O)OC
> <INCHI_IDENTIFIER>
InChI=1S/C19H38O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h3-18H2,1-2H3
> <INCHI_KEY>
HPEUJPJOZXNMSJ-UHFFFAOYSA-N
> <FORMULA>
C19H38O2
> <MOLECULAR_WEIGHT>
298.5038
> <EXACT_MASS>
298.28718046
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_ATOM_COUNT>
59
> <JCHEM_AVERAGE_POLARIZABILITY>
40.67953369278886
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
methyl octadecanoate
> <ALOGPS_LOGP>
8.45
> <JCHEM_LOGP>
7.291614163666668
> <ALOGPS_LOGS>
-6.94
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-7.0239806136690355
> <JCHEM_POLAR_SURFACE_AREA>
26.3
> <JCHEM_REFRACTIVITY>
91.05469999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
17
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.39e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
methyl stearate
> <JCHEM_VEBER_RULE>
0
> <Cannabis Database ID>
CDB005761
> <GENERIC_NAME>
Methyl stearate
$$$$