Mrv1652307301920012D
11 11 0 0 0 0 999 V2000
-2.0120 2.7532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5678 1.9393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8405 1.9462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0558 1.6913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8843 0.8843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2352 0.6294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5678 1.1143 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0997 0.6294 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9803 -0.1553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4652 -0.8227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1553 -0.1553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3 1 1 0 0 0 0
4 3 1 0 0 0 0
5 4 1 0 0 0 0
7 2 1 1 0 0 0
7 6 1 0 0 0 0
8 5 1 1 0 0 0
8 7 1 0 0 0 0
9 6 1 0 0 0 0
10 9 2 0 0 0 0
11 8 1 0 0 0 0
11 9 1 0 0 0 0
M END
> <DATABASE_ID>
YMDB15905
> <DATABASE_NAME>
YMDB
> <SMILES>
CCCC[C@@H]1OC(=O)C[C@@H]1C
> <INCHI_IDENTIFIER>
InChI=1S/C9H16O2/c1-3-4-5-8-7(2)6-9(10)11-8/h7-8H,3-6H2,1-2H3/t7-,8-/m0/s1
> <INCHI_KEY>
WNVCMFHPRIBNCW-YUMQZZPRSA-N
> <FORMULA>
C9H16O2
> <MOLECULAR_WEIGHT>
156.225
> <EXACT_MASS>
156.115029755
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_ATOM_COUNT>
27
> <JCHEM_AVERAGE_POLARIZABILITY>
18.188976203700157
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(4S,5S)-5-butyl-4-methyloxolan-2-one
> <JCHEM_LOGP>
2.3427588816666662
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-7.046106565579531
> <JCHEM_POLAR_SURFACE_AREA>
26.3
> <JCHEM_REFRACTIVITY>
42.9245
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
1
> <JCHEM_TRADITIONAL_IUPAC>
cis-3-methyl-4-octanolide
> <JCHEM_VEBER_RULE>
1
> <YMDB_ID>
YMDB15905
> <GENERIC_NAME>
(e)-Oak lactone
$$$$