Mrv0541 02231219342D          

 24 24  0  0  1  0            999 V2000
   25.2892  -13.2182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0307  -17.3666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4723  -16.0075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.3917  -17.6302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.0036  -13.6307    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   26.7181  -13.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7181  -12.3932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4393  -16.2204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8262  -16.7724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4327  -11.9807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2240  -16.4753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0416  -16.5175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4327  -11.1557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8371  -15.9232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4285  -17.0695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1471  -10.7432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6217  -16.1782    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   25.2892  -15.6933    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.6438  -16.8145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0036  -14.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2892  -14.8682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8767  -16.9628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9566  -16.1782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7017  -16.9628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  1  0  0  0
  2 19  1  0  0  0  0
  3 19  2  0  0  0  0
  4 22  2  0  0  0  0
  5  6  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 17 14  1  6  0  0  0
 15 19  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  1  0  0  0
 18 23  1  0  0  0  0
 20 21  2  0  0  0  0
 22 24  1  0  0  0  0
 23 24  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0310030

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H32O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h12-18,21H,2-11H2,1H3,(H,23,24)/b14-12+/t16-,17-,18+/m0/s1

> <INCHI_KEY>
BGKHCLZFGPIKKU-LDDQNKHRSA-N

> <FORMULA>
C20H32O4

> <MOLECULAR_WEIGHT>
336.4657

> <EXACT_MASS>
336.230059512

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
40.10607487396389

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
4.21

> <JCHEM_LOGP>
4.737872620333333

> <ALOGPS_LOGS>
-4.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
17.74675363107826

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.45154130592671

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5972323838202795

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
97.97329999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.49e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
prostaglandin A1

> <JCHEM_VEBER_RULE>
0

> <NP-MRD_ID>
NP0310030

> <GENERIC_NAME>
prostaglandin a1

$$$$