Mrv0541 02241215282D
11 11 0 0 0 0 999 V2000
-1.1955 -1.8550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5357 -1.3603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2886 -1.6080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7008 -0.9481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2886 -0.2883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5357 0.4534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0409 1.1133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7833 1.2777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2886 1.7724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1955 1.8550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5357 -0.5353 0.0000 O 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 11 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
5 11 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
M END
> <DATABASE_ID>
YMDB01578
> <DATABASE_NAME>
YMDB
> <SMILES>
CCCCCC1CCC(=O)O1
> <INCHI_IDENTIFIER>
InChI=1S/C9H16O2/c1-2-3-4-5-8-6-7-9(10)11-8/h8H,2-7H2,1H3
> <INCHI_KEY>
OALYTRUKMRCXNH-UHFFFAOYSA-N
> <FORMULA>
C9H16O2
> <MOLECULAR_WEIGHT>
156.2221
> <EXACT_MASS>
156.115029756
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_AVERAGE_POLARIZABILITY>
18.327496484601895
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
5-pentyloxolan-2-one
> <ALOGPS_LOGP>
2.41
> <JCHEM_LOGP>
2.422354720333333
> <ALOGPS_LOGS>
-2.43
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-7.042552424460948
> <JCHEM_POLAR_SURFACE_AREA>
26.3
> <JCHEM_REFRACTIVITY>
43.0539
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
5.79e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
5-pentyloxolan-2-one
> <JCHEM_VEBER_RULE>
1
> <YMDB_ID>
YMDB01578
> <GENERIC_NAME>
1,4-Decanolide
$$$$