Mrv0541 05061308172D
15 16 0 0 0 0 999 V2000
-2.0102 3.8184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7048 4.3996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4975 -0.5659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6073 2.7198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0337 2.8923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8542 2.9785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3019 2.1386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7275 0.8862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2425 1.5536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7434 0.8862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1897 3.7322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2425 0.2188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1224 2.0524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4579 0.4737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4579 1.2987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6 5 1 0 0 0 0
7 5 1 0 0 0 0
9 8 1 0 0 0 0
11 1 1 0 0 0 0
11 2 1 0 0 0 0
11 6 2 0 0 0 0
12 3 1 0 0 0 0
12 8 2 0 0 0 0
13 4 1 0 0 0 0
13 7 1 0 0 0 0
14 10 1 0 0 0 0
14 12 1 0 0 0 0
15 9 1 0 0 0 0
15 10 1 0 0 0 0
15 13 1 0 0 0 0
15 14 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0035198
> <DATABASE_NAME>
hmdb
> <SMILES>
CC(CCC=C(C)C)C12CC1C(C)=CC2
> <INCHI_IDENTIFIER>
InChI=1S/C15H24/c1-11(2)6-5-7-13(4)15-9-8-12(3)14(15)10-15/h6,8,13-14H,5,7,9-10H2,1-4H3
> <INCHI_KEY>
UCQHFDKBUHCAFR-UHFFFAOYSA-N
> <FORMULA>
C15H24
> <MOLECULAR_WEIGHT>
204.3511
> <EXACT_MASS>
204.187800768
> <JCHEM_ACCEPTOR_COUNT>
0
> <JCHEM_AVERAGE_POLARIZABILITY>
26.66168767627724
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
2-methyl-5-(6-methylhept-5-en-2-yl)bicyclo[3.1.0]hex-2-ene
> <ALOGPS_LOGP>
5.33
> <JCHEM_LOGP>
4.461375721333334
> <ALOGPS_LOGS>
-4.47
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_POLAR_SURFACE_AREA>
0
> <JCHEM_REFRACTIVITY>
68.5249
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
6.97e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-methyl-5-(6-methylhept-5-en-2-yl)bicyclo[3.1.0]hex-2-ene
> <JCHEM_VEBER_RULE>
1
$$$$