Mrv1652308071918022D          

 25 25  0  0  1  0            999 V2000
   14.6207   -5.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9556   -5.8099    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7006   -6.5946    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.2881   -5.3250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.8756   -6.5946    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.2881   -4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3907   -7.2620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9224   -8.9194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1018   -9.0056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6169   -8.3382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7964   -8.4244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3114   -7.7569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0060   -7.1757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1855   -7.2620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4910   -7.8432    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.1554   -8.5969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1379   -5.8521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3095   -5.0451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3533   -6.1070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0941   -4.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7402   -5.5550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2656   -3.9832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0503   -3.7283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6634   -4.2803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2217   -2.9213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  6  0  0  0
  5  7  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 15  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  6  0  0  0
  3 14  1  1  0  0  0
 17 18  1  0  0  0  0
 17 19  2  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
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
  2 21  1  6  0  0  0
M  END
> <DATABASE_ID>
BMDB0010199

> <DATABASE_NAME>
bmdb

> <SMILES>
CCCCC[C@H](O)\C=C\[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/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,18-,19-/m0/s1

> <INCHI_KEY>
PXGPLTODNUVGFL-ZWAKLXPCSA-N

> <FORMULA>
C20H34O5

> <MOLECULAR_WEIGHT>
354.481

> <EXACT_MASS>
354.240624198

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
41.05184773195056

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.11

> <JCHEM_LOGP>
2.6110544173333317

> <ALOGPS_LOGS>
-3.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.513964334215405

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.355294048784039

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6263153076120291

> <JCHEM_POLAR_SURFACE_AREA>
97.99000000000001

> <JCHEM_REFRACTIVITY>
100.4707

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.17e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
11β-prostaglandin F2α

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0010199

> <GENERIC_NAME>
11b-PGF2a

$$$$