Mrv2104 05262311432D
11 11 0 0 0 0 999 V2000
1.9031 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6176 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7812 0.4369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2291 1.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3687 -0.2775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7610 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4755 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3320 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3320 1.9520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5617 -0.1060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0465 0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
4 3 1 0 0 0 0
5 3 1 0 0 0 0
7 4 1 0 0 0 0
7 6 1 0 0 0 0
8 2 1 0 0 0 0
9 8 2 0 0 0 0
10 5 1 0 0 0 0
10 7 1 0 0 0 0
11 6 1 0 0 0 0
11 8 1 0 0 0 0
M END
> <DATABASE_ID>
NP0337081
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CCC(=O)OCC1CCCO1
> <INCHI_IDENTIFIER>
InChI=1/C8H14O3/c1-2-8(9)11-6-7-4-3-5-10-7/h7H,2-6H2,1H3
> <INCHI_KEY>
FMKCDSXOYLTWBR-UHFFFAOYNA-N
> <FORMULA>
C8H14O3
> <MOLECULAR_WEIGHT>
158.197
> <EXACT_MASS>
158.094294311
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_ATOM_COUNT>
25
> <JCHEM_AVERAGE_POLARIZABILITY>
17.384985391915265
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(oxolan-2-yl)methyl propanoate
> <JCHEM_LOGP>
1.041673217
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-4.160164025537695
> <JCHEM_POLAR_SURFACE_AREA>
35.53
> <JCHEM_REFRACTIVITY>
40.29440000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
1
> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofurfuryl propionate
> <JCHEM_VEBER_RULE>
1
$$$$