Mrv0541 02241221342D
14 16 0 0 0 0 999 V2000
1.0616 -1.0323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7989 -0.2502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0117 -0.0031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0035 0.8218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7856 1.0846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2771 0.4220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0967 0.5164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4247 1.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9332 1.9359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1136 1.8416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1670 1.6305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4004 2.4218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4968 2.1204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4044 2.9402 0.0000 C 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
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
2 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 2 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
4 11 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
13 14 1 0 0 0 0
M END
> <DATABASE_ID>
NP0046270
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CCC1(C)C2OC(=O)C3C=CCCC123
> <INCHI_IDENTIFIER>
InChI=1S/C12H16O2/c1-3-11(2)10-12(11)7-5-4-6-8(12)9(13)14-10/h4,6,8,10H,3,5,7H2,1-2H3
> <INCHI_KEY>
WHNUXUAEXHHXPK-UHFFFAOYSA-N
> <FORMULA>
C12H16O2
> <MOLECULAR_WEIGHT>
192.2542
> <EXACT_MASS>
192.115029756
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_AVERAGE_POLARIZABILITY>
21.07269755081605
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
2-ethyl-2-methyl-4-oxatricyclo[4.4.0.0¹,³]dec-7-en-5-one
> <ALOGPS_LOGP>
3.09
> <JCHEM_LOGP>
2.272777559333333
> <ALOGPS_LOGS>
-2.95
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-7.13737720650348
> <JCHEM_POLAR_SURFACE_AREA>
26.3
> <JCHEM_REFRACTIVITY>
53.678
> <JCHEM_ROTATABLE_BOND_COUNT>
1
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
2.15e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-ethyl-2-methyl-4-oxatricyclo[4.4.0.0¹,³]dec-7-en-5-one
> <JCHEM_VEBER_RULE>
1
$$$$