Mrv1652306031608452D
10 9 0 0 0 0 999 V2000
-0.1914 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5230 -1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2375 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9520 -1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6664 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3809 -1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0954 -1.5395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8099 -1.9520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5243 -1.5395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8099 -2.7770 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
3 2 1 0 0 0 0
4 3 1 0 0 0 0
5 4 1 0 0 0 0
6 5 1 0 0 0 0
7 6 3 0 0 0 0
8 7 1 0 0 0 0
9 8 2 0 0 0 0
10 8 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0245278
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCCCC#CC(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C8H12O2/c1-2-3-4-5-6-7-8(9)10/h2-5H2,1H3,(H,9,10)
> <INCHI_KEY>
BQDKCWCMDBMLEH-UHFFFAOYSA-N
> <FORMULA>
C8H12O2
> <MOLECULAR_WEIGHT>
140.182
> <EXACT_MASS>
140.083729626
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_ATOM_COUNT>
22
> <JCHEM_AVERAGE_POLARIZABILITY>
16.208701301267897
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
oct-2-ynoic acid
> <ALOGPS_LOGP>
2.64
> <JCHEM_LOGP>
2.796674486333333
> <ALOGPS_LOGS>
-2.85
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.457320344020427
> <JCHEM_POLAR_SURFACE_AREA>
37.3
> <JCHEM_REFRACTIVITY>
39.6888
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.96e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-octynoic acid
> <JCHEM_VEBER_RULE>
1
$$$$