Mrv0541 02231219582D          

 25 25  0  0  1  0            999 V2000
   23.4852  -19.5224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1356  -21.2294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0331  -16.8174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7746  -20.9658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2162  -19.6067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3656  -19.7774    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.0331  -19.2925    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.7005  -19.7774    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.4456  -20.5620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5810  -19.5224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6206  -20.5620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9679  -20.0745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0331  -18.4674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1832  -19.8196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7475  -18.0549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5701  -20.3716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7475  -17.2299    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.4620  -16.8174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7855  -20.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4620  -15.9924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1724  -20.6687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1766  -15.5799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1766  -14.7549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3877  -20.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8910  -14.3424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  6  0  0  0
  2 11  2  0  0  0  0
 17  3  1  1  0  0  0
  4 24  1  0  0  0  0
  5 24  2  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  1  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  1  0  0  0
  8  9  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 24  1  0  0  0  0
 22 23  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0334733

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,15-17,19,21,23H,2-11,14H2,1H3,(H,24,25)/b13-12+/t15-,16-,17+,19+/m0/s1

> <INCHI_KEY>
GMVPRGQOIOIIMI-JCPCGATGSA-N

> <FORMULA>
C20H34O5

> <MOLECULAR_WEIGHT>
354.481

> <EXACT_MASS>
354.240624198

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
41.51397882505392

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-[(1S,2R,3R)-3-hydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]heptanoic acid

> <ALOGPS_LOGP>
3.04

> <JCHEM_LOGP>
3.5871917936666664

> <ALOGPS_LOGS>
-3.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.680474481265463

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.353232088584439

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6263175145935014

> <JCHEM_POLAR_SURFACE_AREA>
94.83000000000001

> <JCHEM_REFRACTIVITY>
98.31849999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.88e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
iso-PGE1

> <JCHEM_VEBER_RULE>
0

> <NP-MRD_ID>
NP0334733

> <GENERIC_NAME>
8-Isoprostaglandin E1

$$$$