Mrv1652312131917592D          

 17 16  0  0  0  0            999 V2000
 9993.6142 9998.0698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9994.3290 9999.3071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.9036 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.6186 9998.4815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.3339 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.0476 9998.4815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.8748 9998.4815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.5885 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.3043 9998.4815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.1884 9998.4815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.4736 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.7586 9998.4815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.3290 9998.4815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.0438 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.0180 9998.0678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.7332 9998.4791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.4470 9998.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 14 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13  1  1  0  0  0  0
 13  2  2  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0156444

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCC\C=C/CCCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17/h6-7H,2-5,8-14H2,1H3,(H,16,17)/b7-6-

> <INCHI_KEY>
DJCQJZKZUCHHAL-SREVYHEPSA-N

> <FORMULA>
C15H28O2

> <MOLECULAR_WEIGHT>
240.387

> <EXACT_MASS>
240.208930142

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
30.736725634519708

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(9Z)-pentadec-9-enoic acid

> <ALOGPS_LOGP>
6.22

> <JCHEM_LOGP>
5.450092456

> <ALOGPS_LOGS>
-5.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.988167283903808

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
73.5992

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.93e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(9Z)-pentadec-9-enoic acid

> <JCHEM_VEBER_RULE>
0

> <NP-MRD_ID>
NP0156444

> <GENERIC_NAME>
(9z)-pentadec-9-enoic acid

$$$$