Mrv0541 10081412302D
10 10 0 0 0 0 999 V2000
1.9967 3.5893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5678 3.5893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1553 -0.1553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9803 -0.1553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0997 0.6294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2352 0.6294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2822 2.3518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5678 1.9393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2822 3.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5678 1.1143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4 3 1 0 0 0 0
5 3 1 0 0 0 0
6 4 1 0 0 0 0
8 7 1 0 0 0 0
9 1 1 0 0 0 0
9 2 1 0 0 0 0
9 7 1 0 0 0 0
10 5 2 0 0 0 0
10 6 1 0 0 0 0
10 8 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0061800
> <DATABASE_NAME>
hmdb
> <SMILES>
CC(C)CCC1=CCCC1
> <INCHI_IDENTIFIER>
InChI=1S/C10H18/c1-9(2)7-8-10-5-3-4-6-10/h5,9H,3-4,6-8H2,1-2H3
> <INCHI_KEY>
LDBWEVZRYRUOOH-UHFFFAOYSA-N
> <FORMULA>
C10H18
> <MOLECULAR_WEIGHT>
138.2499
> <EXACT_MASS>
138.140850576
> <JCHEM_ACCEPTOR_COUNT>
0
> <JCHEM_ATOM_COUNT>
28
> <JCHEM_AVERAGE_POLARIZABILITY>
18.377553301346683
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
1-(3-methylbutyl)cyclopent-1-ene
> <ALOGPS_LOGP>
4.77
> <JCHEM_LOGP>
3.7250080313333336
> <ALOGPS_LOGS>
-3.18
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_POLAR_SURFACE_AREA>
0.0
> <JCHEM_REFRACTIVITY>
46.755199999999995
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
9.22e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
1-(3-methylbutyl)cyclopent-1-ene
> <JCHEM_VEBER_RULE>
1
$$$$