Mrv2104 05262313212D
9 8 0 0 0 0 999 V2000
1.7605 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9039 0.6039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0474 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
4.6184 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
5.3329 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3329 0.6039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4 1 1 0 0 0 0
5 4 1 0 0 0 0
7 2 1 0 0 0 0
7 5 1 0 0 0 0
7 6 1 0 0 0 0
8 3 1 0 0 0 0
8 6 1 0 0 0 0
9 8 1 0 0 0 0
M END
> <DATABASE_ID>
NP0337426
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CCCC(C)CC(C)O
> <INCHI_IDENTIFIER>
InChI=1/C8H18O/c1-4-5-7(2)6-8(3)9/h7-9H,4-6H2,1-3H3
> <INCHI_KEY>
GUHWHNUGIGOSCN-UHFFFAOYNA-N
> <FORMULA>
C8H18O
> <MOLECULAR_WEIGHT>
130.231
> <EXACT_MASS>
130.1357652
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_ATOM_COUNT>
27
> <JCHEM_AVERAGE_POLARIZABILITY>
16.79786038510795
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
4-methylheptan-2-ol
> <JCHEM_LOGP>
2.3980533969999995
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
17.932949345949684
> <JCHEM_PKA_STRONGEST_BASIC>
-1.515927956081608
> <JCHEM_POLAR_SURFACE_AREA>
20.23
> <JCHEM_REFRACTIVITY>
40.304300000000005
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
1
> <JCHEM_TRADITIONAL_IUPAC>
2-heptanol, 4-methyl-
> <JCHEM_VEBER_RULE>
1
$$$$