Mrv0541 05061309412D
11 11 0 0 0 0 999 V2000
-2.6459 -1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9959 1.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1709 1.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4084 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9959 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4125 -0.1709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9959 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2334 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1709 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4125 0.9959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6459 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5 4 2 0 0 0 0
7 6 1 0 0 0 0
8 1 1 0 0 0 0
8 4 1 0 0 0 0
9 5 1 0 0 0 0
9 6 1 0 0 0 0
10 2 1 0 0 0 0
10 3 1 0 0 0 0
10 7 1 0 0 0 0
10 9 1 0 0 0 0
11 8 2 0 0 0 0
M END
> <DATABASE_ID>
HMDB0037280
> <DATABASE_NAME>
hmdb
> <SMILES>
CC(=O)\C=C\C1CCC1(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C10H16O/c1-8(11)4-5-9-6-7-10(9,2)3/h4-5,9H,6-7H2,1-3H3/b5-4+
> <INCHI_KEY>
HTLAJCAGSLWZJN-SNAWJCMRSA-N
> <FORMULA>
C10H16O
> <MOLECULAR_WEIGHT>
152.2334
> <EXACT_MASS>
152.120115134
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_AVERAGE_POLARIZABILITY>
18.498564220603512
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(3E)-4-(2,2-dimethylcyclobutyl)but-3-en-2-one
> <ALOGPS_LOGP>
2.70
> <JCHEM_LOGP>
2.54870455
> <ALOGPS_LOGS>
-2.88
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
19.84106073011298
> <JCHEM_PKA_STRONGEST_BASIC>
-4.7200956633042495
> <JCHEM_POLAR_SURFACE_AREA>
17.07
> <JCHEM_REFRACTIVITY>
47.4881
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.99e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(3E)-4-(2,2-dimethylcyclobutyl)but-3-en-2-one
> <JCHEM_VEBER_RULE>
1
$$$$