Mrv0541 05061308392D
16 17 0 0 0 0 999 V2000
0.4875 -1.6527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8465 -1.2111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7445 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0396 1.8646 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
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5070 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6820 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6820 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0396 -1.0396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9195 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7846 1.0799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7846 -0.2549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5070 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2695 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9195 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6 5 1 0 0 0 0
8 7 1 0 0 0 0
10 1 1 0 0 0 0
10 2 1 0 0 0 0
11 3 1 0 0 0 0
11 7 2 0 0 0 0
12 4 1 0 0 0 0
12 5 1 0 0 0 0
13 6 1 0 0 0 0
13 10 1 0 0 0 0
14 9 1 0 0 0 0
14 11 1 0 0 0 0
15 8 1 0 0 0 0
15 9 1 0 0 0 0
15 12 1 0 0 0 0
15 13 1 0 0 0 0
16 14 2 0 0 0 0
M END
> <DATABASE_ID>
HMDB0035704
> <DATABASE_NAME>
hmdb
> <SMILES>
CC(C)C1CCC(C)C11CC=C(C)C(=O)C1
> <INCHI_IDENTIFIER>
InChI=1S/C15H24O/c1-10(2)13-6-5-12(4)15(13)8-7-11(3)14(16)9-15/h7,10,12-13H,5-6,8-9H2,1-4H3
> <INCHI_KEY>
HBTHUBMUAHAWBC-UHFFFAOYSA-N
> <FORMULA>
C15H24O
> <MOLECULAR_WEIGHT>
220.3505
> <EXACT_MASS>
220.18271539
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_AVERAGE_POLARIZABILITY>
26.650989985418967
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
1,8-dimethyl-4-(propan-2-yl)spiro[4.5]dec-8-en-7-one
> <ALOGPS_LOGP>
4.50
> <JCHEM_LOGP>
4.199671841333333
> <ALOGPS_LOGS>
-4.40
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-4.6523243808879124
> <JCHEM_POLAR_SURFACE_AREA>
17.07
> <JCHEM_REFRACTIVITY>
68.36809999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
1
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
8.80e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
1-isopropyl-4,8-dimethylspiro[4.5]dec-8-en-7-one
> <JCHEM_VEBER_RULE>
1
$$$$