Mrv1652303172318462D
13 13 0 0 1 0 999 V2000
1.6050 -1.6745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9919 -1.1225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1849 -1.2940 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1507 -2.0477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2276 -0.5795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0781 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7926 0.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5070 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2215 0.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9360 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6505 0.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3244 0.0336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1529 0.8406 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 1 0 0 0
3 5 1 0 0 0 0
2 6 2 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
6 12 1 0 0 0 0
5 12 1 0 0 0 0
12 13 2 0 0 0 0
M END
> <DATABASE_ID>
NP0331549
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CCCCCC1=C(O)[C@@H](C)OC1=O
> <INCHI_IDENTIFIER>
InChI=1S/C10H16O3/c1-3-4-5-6-8-9(11)7(2)13-10(8)12/h7,11H,3-6H2,1-2H3/t7-/m1/s1
> <INCHI_KEY>
INUQQQGNERZTQI-SSDOTTSWSA-N
> <FORMULA>
C10H16O3
> <MOLECULAR_WEIGHT>
184.235
> <EXACT_MASS>
184.109944375
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_ATOM_COUNT>
29
> <JCHEM_AVERAGE_POLARIZABILITY>
20.40133869071272
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(5R)-4-hydroxy-5-methyl-3-pentyl-2,5-dihydrofuran-2-one
> <JCHEM_LOGP>
2.4561688636666665
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
14.881570627161903
> <JCHEM_PKA_STRONGEST_ACIDIC>
5.892228748292657
> <JCHEM_PKA_STRONGEST_BASIC>
-6.782539085210366
> <JCHEM_POLAR_SURFACE_AREA>
46.53
> <JCHEM_REFRACTIVITY>
50.3196
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
1
> <JCHEM_TRADITIONAL_IUPAC>
(5R)-4-hydroxy-5-methyl-3-pentyl-5H-furan-2-one
> <JCHEM_VEBER_RULE>
0
$$$$