Mrv0541 02231220202D          

 25 25  0  0  1  0            999 V2000
   16.9900  -12.8080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3395  -11.1010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8874   -8.3961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9538   -8.4674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5122   -9.8264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2200  -11.3560    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.8874  -10.8711    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.4749  -12.1406    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.5548  -11.3560    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.2999  -12.1406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4353  -11.1010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8874  -10.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8223  -11.6531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6019   -9.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0376  -11.3982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6019   -8.8086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8661  -10.5912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3163   -8.3961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3163   -7.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0814  -10.3362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0309   -7.1586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9099   -9.5292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0309   -6.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7453   -5.9211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1253   -9.2743    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  1  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>
BMDB0005077

> <DATABASE_NAME>
bmdb

> <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+/m0/s1

> <INCHI_KEY>
LOLJEILMPWPILA-RLXHZABYSA-N

> <FORMULA>
C20H32O5

> <MOLECULAR_WEIGHT>
352.4651

> <EXACT_MASS>
352.224974134

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
40.7692467664877

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5Z)-7-[(1S,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>
8-iso-15-keto-PGF2α

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0005077

> <GENERIC_NAME>
8-iso-15-keto-PGF2a

> <SYNONYMS>
(5Z,8b,9a,11a,13E)-9,11-dihydroxy-15-oxo-Prosta-5,13-dien-1-oate; (5Z,8b,9a,11a,13E)-9,11-dihydroxy-15-oxo-Prosta-5,13-dien-1-oic acid; 8-iso-15-keto-PGF2alpha; 9S,11R-dihydroxy-15-oxo-5Z,13E-prostadienoate; 9S,11R-dihydroxy-15-oxo-5Z,13E-prostadienoic acid; 9S,11R-dihydroxy-15-oxo-5Z,13E-prostadienoic acid-cyclo[8S,12R]

$$$$