Mrv1652303202019022D
12 11 0 0 0 0 999 V2000
-1.4271 -0.6194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7136 -1.0303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -0.6194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7136 -1.0303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4271 -0.6194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7136 -1.8553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1411 -1.0326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8560 -0.6209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5701 -1.0341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2850 -0.6223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9990 -1.0356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7139 -0.6238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
2 6 2 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
1 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 1 0 0 0 0
11 12 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0033620
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCCCCOC(=O)CCC
> <INCHI_IDENTIFIER>
InChI=1S/C10H20O2/c1-3-5-6-7-9-12-10(11)8-4-2/h3-9H2,1-2H3
> <INCHI_KEY>
XAPCMTMQBXLDBB-UHFFFAOYSA-N
> <FORMULA>
C10H20O2
> <MOLECULAR_WEIGHT>
172.2646
> <EXACT_MASS>
172.146329884
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_ATOM_COUNT>
32
> <JCHEM_AVERAGE_POLARIZABILITY>
21.52007400307047
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
hexyl butanoate
> <ALOGPS_LOGP>
3.83
> <JCHEM_LOGP>
3.2806891983333326
> <ALOGPS_LOGS>
-3.21
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-7.032619683221385
> <JCHEM_POLAR_SURFACE_AREA>
26.3
> <JCHEM_REFRACTIVITY>
49.7163
> <JCHEM_ROTATABLE_BOND_COUNT>
8
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.07e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
butanoic acid, hexyl ester
> <JCHEM_VEBER_RULE>
1
$$$$