Mrv2104 05262304472D
8 7 0 0 0 0 999 V2000
-0.7009 1.4434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0409 1.0309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0409 0.2059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7009 -0.2059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7009 -1.0309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0409 -1.4434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7009 -1.0309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7009 1.4434 0.0000 O 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 8 1 0 0 0 0
3 4 1 0 0 0 0
4 5 2 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
M END
> <DATABASE_ID>
NP0335579
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CC\C=C/CC(C)O
> <INCHI_IDENTIFIER>
InChI=1/C7H14O/c1-3-4-5-6-7(2)8/h4-5,7-8H,3,6H2,1-2H3/b5-4-
> <INCHI_KEY>
KZUFTCBJDQXWOJ-PLNGDYQANA-N
> <FORMULA>
C7H14O
> <MOLECULAR_WEIGHT>
114.188
> <EXACT_MASS>
114.104465071
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_ATOM_COUNT>
22
> <JCHEM_AVERAGE_POLARIZABILITY>
14.081141090439104
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(4Z)-hept-4-en-2-ol
> <JCHEM_LOGP>
1.7491126439999993
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
17.636880856506277
> <JCHEM_PKA_STRONGEST_BASIC>
-1.645428313364154
> <JCHEM_POLAR_SURFACE_AREA>
20.23
> <JCHEM_REFRACTIVITY>
36.872299999999996
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
1
> <JCHEM_TRADITIONAL_IUPAC>
(4Z)-hept-4-en-2-ol
> <JCHEM_VEBER_RULE>
1
$$$$