Mrv1652308011704132D
14 14 0 0 0 0 999 V2000
2.3136 2.7232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6251 0.6242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.0000 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
1.4289 0.8250 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
1.1018 1.9659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3635 1.2951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9263 1.9947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3272 1.9659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1880 1.3239 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
1.9762 0.5667 0.0000 H 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 2 0 0 0 0
7 5 1 0 0 0 0
10 1 1 0 0 0 0
10 8 1 0 0 0 0
10 9 2 0 0 0 0
11 6 1 0 0 0 0
11 7 1 0 0 0 0
11 8 1 0 0 0 0
12 11 1 0 0 0 0
13 2 1 0 0 0 0
13 9 1 0 0 0 0
14 9 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0094658
> <DATABASE_NAME>
hmdb
> <SMILES>
[H]\C(SC)=C(\C)CC1(O)CCCC=C1
> <INCHI_IDENTIFIER>
InChI=1S/C11H18OS/c1-10(9-13-2)8-11(12)6-4-3-5-7-11/h4,6,9,12H,3,5,7-8H2,1-2H3/b10-9+
> <INCHI_KEY>
IFXHKNKBGMLXEH-MDZDMXLPSA-N
> <FORMULA>
C11H18OS
> <MOLECULAR_WEIGHT>
198.32
> <EXACT_MASS>
198.107836374
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_ATOM_COUNT>
31
> <JCHEM_AVERAGE_POLARIZABILITY>
22.816866322466005
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
1-[(2E)-2-methyl-3-(methylsulfanyl)prop-2-en-1-yl]cyclohex-2-en-1-ol
> <ALOGPS_LOGP>
2.55
> <JCHEM_LOGP>
2.495126409
> <ALOGPS_LOGS>
-3.19
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
14.33632839648708
> <JCHEM_PKA_STRONGEST_BASIC>
-3.089089959376552
> <JCHEM_POLAR_SURFACE_AREA>
20.23
> <JCHEM_REFRACTIVITY>
61.176500000000004
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.29e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
1-[(2E)-2-methyl-3-(methylsulfanyl)prop-2-en-1-yl]cyclohex-2-en-1-ol
> <JCHEM_VEBER_RULE>
1
$$$$