Mrv0541 02231219162D          

 26 26  0  0  1  0            999 V2000
   20.2514   -8.6336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9017  -10.3406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7992   -5.9286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6572   -3.4536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8656   -6.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4239   -7.3590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7992   -8.4037    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.1318   -8.8886    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.4666   -8.8886    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.2117   -9.6732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3866   -9.6732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3471   -8.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7992   -7.5787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5136   -7.1661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7341   -9.1857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5136   -6.3411    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.2281   -5.9286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2281   -5.1036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9493   -8.9308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9427   -4.6911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7779   -8.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9427   -3.8660    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.9931   -7.8687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2281   -3.4536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8215   -7.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0369   -6.8069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  6  0  0  0
  2 11  2  0  0  0  0
 16  3  1  1  0  0  0
 22  4  1  1  0  0  0
  5 26  1  0  0  0  0
  6 26  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  1  0  0  0
  8 11  1  0  0  0  0
  8 12  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 15  1  0  0  0  0
 13 14  2  0  0  0  0
 14 16  1  0  0  0  0
 15 19  2  0  0  0  0
 16 17  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 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0001908

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H32O6/c1-14(21)7-6-8-15(22)11-12-17-16(18(23)13-19(17)24)9-4-2-3-5-10-20(25)26/h2,4,11-12,14-17,19,21-22,24H,3,5-10,13H2,1H3,(H,25,26)/b4-2-,12-11+/t14-,15+,16-,17-,19-/m1/s1

> <INCHI_KEY>
WTJYDBMHYPQFNJ-ZUVVJKHESA-N

> <FORMULA>
C20H32O6

> <MOLECULAR_WEIGHT>
368.4645

> <EXACT_MASS>
368.219888756

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
41.83717568852609

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5Z)-7-[(1R,2R,3R)-2-[(1E,3S,7R)-3,7-dihydroxyoct-1-en-1-yl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid

> <ALOGPS_LOGP>
1.99

> <JCHEM_LOGP>
1.7605978799999995

> <ALOGPS_LOGS>
-3.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.678908140256741

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.3033600374959535

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3247694788304085

> <JCHEM_POLAR_SURFACE_AREA>
115.06

> <JCHEM_REFRACTIVITY>
101.1816

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.33e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
19-hydroxy-PGE2

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0001908

> <GENERIC_NAME>
19-Hydroxy-PGE2

> <SYNONYMS>
19(R)-Hydroxy-PGE2; 19(R)-Hydroxy-Prostaglandin E2; 19R-19-Hydroxy PGE-2; 9-Oxo-11R,15S,19R-trihydroxy-5Z,13E-prostadienoate; 9-Oxo-11R,15S,19R-trihydroxy-5Z,13E-prostadienoic acid; Eganoprost

$$$$