Mrv0541 05061311502D
11 10 0 0 0 0 999 V2000
-6.1579 0.1964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4435 -0.2161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4435 -1.0411 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7290 0.1964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0145 -0.2161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0145 -1.0411 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3001 0.1964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5856 -0.2161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8711 0.1964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1567 -0.2161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4422 0.1964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
2 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
5 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
M END
> <DATABASE_ID>
NP0338339
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CCCCOC(=O)CC(C)=O
> <INCHI_IDENTIFIER>
InChI=1S/C8H14O3/c1-3-4-5-11-8(10)6-7(2)9/h3-6H2,1-2H3
> <INCHI_KEY>
REIYHFWZISXFKU-UHFFFAOYSA-N
> <FORMULA>
C8H14O3
> <MOLECULAR_WEIGHT>
158.195
> <EXACT_MASS>
158.094294314
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_AVERAGE_POLARIZABILITY>
17.254911422796607
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
butyl 3-oxobutanoate
> <ALOGPS_LOGP>
1.12
> <JCHEM_LOGP>
1.4683013249999997
> <ALOGPS_LOGS>
-1.61
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.930989574027725
> <JCHEM_PKA_STRONGEST_BASIC>
-6.960046624046866
> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005
> <JCHEM_REFRACTIVITY>
41.1816
> <JCHEM_ROTATABLE_BOND_COUNT>
6
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
3.88e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
butyl 3-oxobutanoate
> <JCHEM_VEBER_RULE>
0
$$$$