Mrv1652304102100142D
12 11 0 0 0 0 999 V2000
2.9980 -2.5559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7125 -2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7125 -1.3184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4270 -2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1414 -2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8559 -2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5704 -2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2849 -2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9993 -2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7138 -2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4283 -2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4283 -1.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 2 0 0 0 0
11 12 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0340525
> <DATABASE_NAME>
hmdb
> <SMILES>
C\C=C/CCCCCCC(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C10H18O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2-3H,4-9H2,1H3,(H,11,12)/b3-2-
> <INCHI_KEY>
YBXSTMNNKQLBCD-IHWYPQMZSA-N
> <FORMULA>
C10H18O2
> <MOLECULAR_WEIGHT>
170.252
> <EXACT_MASS>
170.13067982
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_ATOM_COUNT>
30
> <JCHEM_AVERAGE_POLARIZABILITY>
20.746051813464472
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(8Z)-dec-8-enoic acid
> <ALOGPS_LOGP>
3.62
> <JCHEM_LOGP>
3.227249130999999
> <ALOGPS_LOGS>
-2.88
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.885823686047827
> <JCHEM_POLAR_SURFACE_AREA>
37.3
> <JCHEM_REFRACTIVITY>
50.5942
> <JCHEM_ROTATABLE_BOND_COUNT>
7
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
2.25e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(8Z)-dec-8-enoic acid
> <JCHEM_VEBER_RULE>
1
$$$$