Mrv0541 02251208152D          

 28 28  0  0  1  0            999 V2000
   18.1191   -8.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3121   -9.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7601   -8.4034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9531   -8.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4011   -7.9619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5941   -8.1334    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.0421   -7.5203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3391   -8.9180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5322   -9.0895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2773   -9.8742    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.7622  -10.5416    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5872  -10.5416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2773  -11.2090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4926  -10.9541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8252  -11.4391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4926  -10.1291    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8252   -9.6442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9114   -8.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2440   -8.3388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4903   -8.6744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8229   -8.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0692   -8.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4017   -8.0400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4880   -7.2196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6481   -8.3756    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5619   -9.1961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8082   -9.5316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7219  -10.3522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
 10  9  1  1  0  0  0
 10 11  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  2  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
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM041079

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCC[C@H](O)\C=C\[C@H]1[C@@H](O)CC(=O)[C@@H]1C\C=C/CCCC(=O)NCCO

> <INCHI_IDENTIFIER>
InChI=1S/C22H37NO5/c1-2-3-6-9-17(25)12-13-19-18(20(26)16-21(19)27)10-7-4-5-8-11-22(28)23-14-15-24/h4,7,12-13,17-19,21,24-25,27H,2-3,5-6,8-11,14-16H2,1H3,(H,23,28)/b7-4-,13-12+/t17-,18+,19+,21-/m0/s1

> <INCHI_KEY>
GKKWUSPPIQURFM-XXHBNTRVSA-N

> <FORMULA>
C22H37NO5

> <MOLECULAR_WEIGHT>
395.5329

> <EXACT_MASS>
395.267173299

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
46.17253446506781

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5Z)-7-[(1R,2R,3S)-3-hydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]-N-(2-hydroxyethyl)hept-5-enamide

> <ALOGPS_LOGP>
2.62

> <JCHEM_LOGP>
1.9519015769999997

> <ALOGPS_LOGS>
-3.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.332687265531831

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.578904454378403

> <JCHEM_PKA_STRONGEST_BASIC>
-0.31681211326377035

> <JCHEM_POLAR_SURFACE_AREA>
106.86

> <JCHEM_REFRACTIVITY>
112.44629999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.21e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5Z)-7-[(1R,2R,3S)-3-hydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]-N-(2-hydroxyethyl)hept-5-enamide

> <JCHEM_VEBER_RULE>
0

> <NAME>
Prostaglandin E2 ethanolamide

$$$$