Mrv2104 09302318022D          

 12 12  0  0  0  0            999 V2000
   10.3298   -6.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3298   -7.6435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6154   -6.4059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6154   -8.0560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9009   -6.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9009   -7.6435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6154   -5.5809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6154   -8.8810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9009   -9.2935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3298   -9.2935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3298  -10.1185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3298   -5.1684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 12  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB003071

> <DATABASE_NAME>
phytohub

> <SMILES>
CC(CO)C1CCC(CO)=CC1

> <INCHI_IDENTIFIER>
InChI=1/C10H18O2/c1-8(6-11)10-4-2-9(7-12)3-5-10/h2,8,10-12H,3-7H2,1H3

> <INCHI_KEY>
NALJNZGBMFKSIU-UHFFFAOYNA-N

> <FORMULA>
C10H18O2

> <MOLECULAR_WEIGHT>
170.252

> <EXACT_MASS>
170.13067982

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
4.118801578378555e-09

> <JCHEM_AVERAGE_POLARIZABILITY>
20.243288304492943

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[4-(hydroxymethyl)cyclohex-3-en-1-yl]propan-1-ol

> <JCHEM_LOGP>
0.9279624193333336

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.74720437309459

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.85658275173716

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4486333290561222

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
50.3292

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2-[4-(hydroxymethyl)cyclohex-3-en-1-yl]propan-1-ol

> <JCHEM_VEBER_RULE>
0

$$$$