Mrv0541 02241201182D          

 21 20  0  0  0  0            999 V2000
   13.0677   -6.1598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7820   -6.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4965   -6.1598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2109   -6.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9252   -6.1598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6397   -6.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3541   -6.1598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0685   -6.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7830   -6.1598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4973   -6.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7830   -5.3349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3533   -6.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6388   -6.1598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9245   -6.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3541   -5.3349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2101   -6.1598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4956   -6.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7812   -6.1598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0669   -6.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3524   -6.1598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6380   -6.5724    0.0000 C   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  1  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  2  0  0  0  0
 11  9  1  0  0  0  0
  1 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  7 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0010736

> <DATABASE_NAME>
bmdb

> <SMILES>
CCCCCCCCCCCCCCCC(=O)CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17(19)16-18(20)21/h2-16H2,1H3,(H,20,21)

> <INCHI_KEY>
YQGGUZWHNVQJMF-UHFFFAOYSA-N

> <FORMULA>
C18H34O3

> <MOLECULAR_WEIGHT>
298.4608

> <EXACT_MASS>
298.250794954

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
38.165332661644584

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-oxooctadecanoic acid

> <ALOGPS_LOGP>
6.51

> <JCHEM_LOGP>
6.478436746333333

> <ALOGPS_LOGS>
-5.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.053950588383103

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.442108390075651

> <JCHEM_PKA_STRONGEST_BASIC>
-7.537532992598466

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
86.97879999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.15e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-oxooctadecanoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0010736

> <GENERIC_NAME>
3-Oxooctadecanoic acid

$$$$