Mrv0541 02231219542D          

 25 25  0  0  1  0            999 V2000
   28.9630  -11.2349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.3125   -9.5279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.8604   -6.8230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.9268   -6.8943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.4852   -8.2533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.1930   -9.7829    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   29.8604   -9.2980    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   29.4479  -10.5675    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   30.5278   -9.7829    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   30.2729  -10.5675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4083   -9.5279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8604   -8.4730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7953  -10.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5749   -8.0605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0106   -9.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5749   -7.2355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8391   -9.0181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2893   -6.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2893   -5.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0544   -8.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0039   -5.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8829   -7.9561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0039   -4.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7183   -4.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0983   -7.7012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  6  0  0  0
  9  2  1  6  0  0  0
  3 16  2  0  0  0  0
  4 25  1  0  0  0  0
  5 25  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  6  0  0  0
  7  9  1  0  0  0  0
  7 12  1  1  0  0  0
  8 10  1  0  0  0  0
  9 10  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  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 18  1  0  0  0  0
 17 20  1  0  0  0  0
 18 19  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 25  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0307717

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCC(=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/C20H32O5/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/h4,7,12-13,16-19,22-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t16-,17-,18+,19-/m1/s1

> <INCHI_KEY>
LOLJEILMPWPILA-AMFHKTBMSA-N

> <FORMULA>
C20H32O5

> <MOLECULAR_WEIGHT>
352.4651

> <EXACT_MASS>
352.224974134

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
40.616035655343794

> <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-[(1E)-3-oxooct-1-en-1-yl]cyclopentyl]hept-5-enoic acid

> <ALOGPS_LOGP>
3.03

> <JCHEM_LOGP>
3.0223929053333323

> <ALOGPS_LOGS>
-3.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.513644380756794

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.35529359589066

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8720111602020335

> <JCHEM_POLAR_SURFACE_AREA>
94.83000000000001

> <JCHEM_REFRACTIVITY>
99.5733

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.33e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
15-keto-prostaglandin F2 α

> <JCHEM_VEBER_RULE>
0

> <NP-MRD_ID>
NP0307717

> <GENERIC_NAME>
15-keto-prostaglandin f2 α

$$$$