
  Mrv0541 02231219272D          

 19 18  0  0  0  0            999 V2000
   15.8838  -10.4487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5983  -11.6863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.3142  -10.8612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0287  -10.4487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5997  -10.4487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7432  -10.8612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8852  -10.8612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4576  -10.4487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1707  -10.4487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1722  -10.8612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4563  -10.8612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8866  -10.4487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7417  -10.4487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6011  -10.8612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0273  -10.8612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3156  -10.4487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3128  -10.4487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0301  -10.8612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5983  -10.8612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 19  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB001901

> <DATABASE_NAME>
M2MDB

> <SMILES>
CCCCCCCCCCCCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h2-16H2,1H3,(H,18,19)

> <INCHI_KEY>
KEMQGTRYUADPNZ-UHFFFAOYSA-N

> <FORMULA>
C17H34O2

> <MOLECULAR_WEIGHT>
270.4507

> <EXACT_MASS>
270.255880332

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
36.48559046292304

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
heptadecanoic acid

> <ALOGPS_LOGP>
7.66

> <JCHEM_LOGP>
6.701151442666667

> <ALOGPS_LOGS>
-6.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.952019655228562

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
81.68459999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.51e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
heptadecanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
