Mrv1652302102020362D          

 22 21  0  0  0  0            999 V2000
 9997.1024 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8173 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5323 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.2468 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.0717 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.7874 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.5031 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.3280 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.0437 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.7573 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.5823 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.2979 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.0156 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.3876 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.6728 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.9578 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.2429 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9993.5281 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9992.8133 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9992.0983 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9991.3814 9998.0698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9992.0983 9999.3071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 14  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0142838

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC\C=C/C\C=C/C\C=C/CCCCCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h3-4,6-7,9-10H,2,5,8,11-19H2,1H3,(H,21,22)/b4-3-,7-6-,10-9-

> <INCHI_KEY>
AHANXAKGNAKFSK-PDBXOOCHSA-N

> <FORMULA>
C20H34O2

> <MOLECULAR_WEIGHT>
306.4828

> <EXACT_MASS>
306.255880332

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
38.73490615526083

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(11Z,14Z,17Z)-icosa-11,14,17-trienoic acid

> <ALOGPS_LOGP>
7.24

> <JCHEM_LOGP>
6.9490924676666666

> <ALOGPS_LOGS>
-6.60

> <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>
98.83739999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.73e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
eicosatrienoic acid

> <JCHEM_VEBER_RULE>
0

> <NP-MRD_ID>
NP0142838

> <GENERIC_NAME>
eicosatrienoic acid

$$$$