Mrv0541 05061309412D
13 13 0 0 0 0 999 V2000
-1.4289 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 2.4750 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
1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3 1 1 0 0 0 0
5 4 2 0 0 0 0
6 2 1 0 0 0 0
7 4 1 0 0 0 0
8 3 1 0 0 0 0
9 6 2 0 0 0 0
9 7 1 0 0 0 0
10 7 2 0 0 0 0
11 8 2 0 0 0 0
12 5 1 0 0 0 0
12 6 1 0 0 0 0
13 8 1 0 0 0 0
13 9 1 0 0 0 0
M END
> <DATABASE_ID>
NP0338303
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CCC(=O)OC1=C(C)OC=CC1=O
> <INCHI_IDENTIFIER>
InChI=1S/C9H10O4/c1-3-8(11)13-9-6(2)12-5-4-7(9)10/h4-5H,3H2,1-2H3
> <INCHI_KEY>
NBKYPRRBTKRGLE-UHFFFAOYSA-N
> <FORMULA>
C9H10O4
> <MOLECULAR_WEIGHT>
182.1733
> <EXACT_MASS>
182.057908808
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_AVERAGE_POLARIZABILITY>
17.685720406324272
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
2-methyl-4-oxo-4H-pyran-3-yl propanoate
> <ALOGPS_LOGP>
0.96
> <JCHEM_LOGP>
1.157790062333334
> <ALOGPS_LOGS>
-1.65
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-5.299913706119095
> <JCHEM_POLAR_SURFACE_AREA>
52.60000000000001
> <JCHEM_REFRACTIVITY>
47.50040000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
4.07e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-methyl-4-oxopyran-3-yl propanoate
> <JCHEM_VEBER_RULE>
0
$$$$