Mrv2104 05262317172D
10 9 0 0 0 0 999 V2000
0.6336 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6349 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7770 0.5230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3480 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9204 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0625 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7770 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4914 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4914 -1.5395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2059 -0.3020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4 1 1 0 0 0 0
5 2 1 0 0 0 0
6 4 1 0 0 0 0
7 3 1 0 0 0 0
7 6 1 0 0 0 0
8 7 1 0 0 0 0
9 8 2 0 0 0 0
10 5 1 0 0 0 0
10 8 1 0 0 0 0
M END
> <DATABASE_ID>
NP0338289
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CCCC(C)C(=O)OCC
> <INCHI_IDENTIFIER>
InChI=1/C8H16O2/c1-4-6-7(3)8(9)10-5-2/h7H,4-6H2,1-3H3
> <INCHI_KEY>
HZPKNSYIDSNZKW-UHFFFAOYNA-N
> <FORMULA>
C8H16O2
> <MOLECULAR_WEIGHT>
144.214
> <EXACT_MASS>
144.115029755
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_ATOM_COUNT>
26
> <JCHEM_AVERAGE_POLARIZABILITY>
17.102486683117196
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
ethyl 2-methylpentanoate
> <JCHEM_LOGP>
2.4120157516666665
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-7.067958614315839
> <JCHEM_POLAR_SURFACE_AREA>
26.3
> <JCHEM_REFRACTIVITY>
40.564800000000005
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
1
> <JCHEM_TRADITIONAL_IUPAC>
manzanate
> <JCHEM_VEBER_RULE>
1
$$$$