Mrv0541 02231219582D          

 25 25  0  0  1  0            999 V2000
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   27.3269  -19.9052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8534  -19.3953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.4458  -14.7252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.8748  -14.7252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.2073  -20.1602    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   25.8748  -19.6753    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   25.4622  -20.9448    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   26.5422  -20.1602    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   26.2873  -20.9448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4226  -19.9052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8748  -18.8503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8096  -20.4573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5892  -18.4377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0249  -20.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5892  -17.6127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4118  -20.7544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6272  -20.4995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8748  -17.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0141  -21.0515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8748  -16.3752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2294  -20.7966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1603  -15.9627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6163  -21.3486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1603  -15.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  1  0  0  0
  9  2  1  1  0  0  0
  3 15  2  0  0  0  0
  4 25  1  0  0  0  0
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 23 25  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0004685

> <DATABASE_NAME>
bmdb

> <SMILES>
CCCCCC(=O)CC[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC(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/h4,7,16-19,22-23H,2-3,5-6,8-14H2,1H3,(H,24,25)/b7-4-/t16-,17-,18+,19-/m1/s1

> <INCHI_KEY>
VKTIONYPMSCHQI-XAGFEHLVSA-N

> <FORMULA>
C20H34O5

> <MOLECULAR_WEIGHT>
354.481

> <EXACT_MASS>
354.240624198

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
40.996519513409766

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxooctyl)cyclopentyl]hept-5-enoic acid

> <ALOGPS_LOGP>
3.12

> <JCHEM_LOGP>
3.024569415666666

> <ALOGPS_LOGS>
-3.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.546683647943198

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.30630545882051

> <JCHEM_PKA_STRONGEST_BASIC>
-2.86345736064329

> <JCHEM_POLAR_SURFACE_AREA>
94.83000000000001

> <JCHEM_REFRACTIVITY>
98.47999999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.07e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
13,14-dihydro-15-keto-PGF2α

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0004685

> <GENERIC_NAME>
13,14-Dihydro-15-keto PGF2a

> <SYNONYMS>
13,14-dihydro-15-keto PGF2alpha; 13,14-Dihydro-15-keto-pgf2alpha; 13,14-Dihydro-15-ketoprostaglandin F; 13,14-Dihydro-15-oxoprostaglandin F; 15-Keto-13,14-dihydro-pgf2alpha; 15-Keto-13,14-dihydroprostaglandin F2alpha ; Dhk-pgf2alpha; PGFM

$$$$