Mrv0541 05061311572D
10 9 0 0 0 0 999 V2000
2.4750 3.9039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4750 3.0789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7605 2.6664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7605 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4750 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1895 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9039 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6184 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3329 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0474 1.8414 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 2 0 0 0 0
5 4 1 0 0 0 0
6 5 1 0 0 0 0
7 6 1 0 0 0 0
8 7 1 0 0 0 0
9 8 1 0 0 0 0
10 9 1 0 0 0 0
M END
> <DATABASE_ID>
FDB020363
> <DATABASE_NAME>
foodb
> <SMILES>
CC\C=C/CCCCCO
> <INCHI_IDENTIFIER>
InChI=1S/C9H18O/c1-2-3-4-5-6-7-8-9-10/h3-4,10H,2,5-9H2,1H3/b4-3-
> <INCHI_KEY>
XJHRZBIBSSVCEL-ARJAWSKDSA-N
> <FORMULA>
C9H18O
> <MOLECULAR_WEIGHT>
142.2386
> <EXACT_MASS>
142.135765198
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_AVERAGE_POLARIZABILITY>
18.376786485679023
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(6Z)-non-6-en-1-ol
> <ALOGPS_LOGP>
3.41
> <JCHEM_LOGP>
2.6662436143333337
> <ALOGPS_LOGS>
-2.46
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
16.843936486031904
> <JCHEM_PKA_STRONGEST_BASIC>
-1.9922621810096448
> <JCHEM_POLAR_SURFACE_AREA>
20.23
> <JCHEM_REFRACTIVITY>
46.2565
> <JCHEM_ROTATABLE_BOND_COUNT>
6
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
4.96e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(6Z)-non-6-en-1-ol
> <JCHEM_VEBER_RULE>
1
> <FOODB_ID>
FDB020363
> <GENERIC_NAME>
(Z)-6-Nonen-1-ol
$$$$