Mrv1652310111917212D          

 23 22  0  0  0  0            999 V2000
10009.684010006.8460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10008.968610006.4340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10008.255210006.8460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10007.428510006.8460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.715110006.4340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.000110006.8460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.174810006.8460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.460110006.4340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.745610006.8460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.920210006.8460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.205610006.4340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.491110006.8460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.776410006.4340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.061610006.8460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.344910006.4340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.061610007.6707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10010.399510006.4340    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10011.112810006.8460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10011.828210006.4340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10012.541610006.8460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10013.257110006.4340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10013.974510006.8460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10010.399510005.6088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 17  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  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
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 17 18  1  0  0  0  0
 17 23  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0318950

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCC[C@H](O)\C=C\C=C/C\C=C/C\C=C/CCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H32O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h4-5,8-11,14,17,19,21H,2-3,6-7,12-13,15-16,18H2,1H3,(H,22,23)/b5-4-,10-8-,11-9-,17-14+/t19-/m0/s1

> <INCHI_KEY>
JSFATNQSLKRBCI-VAEKSGALSA-N

> <FORMULA>
C20H32O3

> <MOLECULAR_WEIGHT>
320.4663

> <EXACT_MASS>
320.23514489

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
38.149109802165796

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5Z,8Z,11Z,13E,15S)-15-hydroxyicosa-5,8,11,13-tetraenoic acid

> <ALOGPS_LOGP>
5.82

> <JCHEM_LOGP>
5.356359744

> <ALOGPS_LOGS>
-5.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
17.795677863984817

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.819772015121311

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5759706768920925

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
101.46950000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.95e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
15 hete

> <JCHEM_VEBER_RULE>
0

> <NP-MRD_ID>
NP0318950

> <GENERIC_NAME>
15s-hete

$$$$