Mrv0541 02231219222D          

 25 25  0  0  1  0            999 V2000
   17.3513   -9.0892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7007   -7.3823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2485   -4.6775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3151   -4.7486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8736   -6.1078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5812   -7.6374    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.2485   -7.1524    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.8361   -8.4218    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.9161   -7.6374    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.6611   -8.4218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7965   -7.3823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2485   -6.3274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1835   -7.9344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9631   -5.9150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9631   -5.0900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.3990   -7.6795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2275   -6.8725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6775   -4.6775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4428   -6.6176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6775   -3.8524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2713   -5.8105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3919   -3.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4867   -5.5557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1065   -3.8524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8209   -3.4400    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
 15  3  1  1  0  0  0
  4 23  1  0  0  0  0
  5 23  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 16  2  0  0  0  0
 14 15  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0002122

> <DATABASE_NAME>
bmdb

> <SMILES>
CC\C=C/C[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/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/h3-4,6-7,12-13,15-19,21-23H,2,5,8-11,14H2,1H3,(H,24,25)/b6-3-,7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1

> <INCHI_KEY>
SAKGBZWJAIABSY-SAMSIYEGSA-N

> <FORMULA>
C20H32O5

> <MOLECULAR_WEIGHT>
352.4651

> <EXACT_MASS>
352.224974134

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
40.19625456696345

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.70

> <JCHEM_LOGP>
2.2491327606666656

> <ALOGPS_LOGS>
-3.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.513964223287505

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.355294009909431

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6652743603062334

> <JCHEM_POLAR_SURFACE_AREA>
97.99000000000001

> <JCHEM_REFRACTIVITY>
101.5873

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.07e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
prostaglandin F3 α

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0002122

> <GENERIC_NAME>
Prostaglandin F3a

> <SYNONYMS>
(5Z,13E,15S,17Z)-9alpha,11alpha,15-trihydroxyprosta-5,13,17-trien-1-oate; (5Z,13E,15S,17Z)-9alpha,11alpha,15-trihydroxyprosta-5,13,17-trien-1-oic acid; (5Z,9alpha,11alpha,13E,15S,17Z)-9,11,15-trihydroxy-Prosta-5,13,17-trien-1-oate; (5Z,9alpha,11alpha,13E,15S,17Z)-9,11,15-trihydroxy-Prosta-5,13,17-trien-1-oic acid; 9S,11R,15S-trihydroxy-5Z,13E,17Z-prostatrienoate; 9S,11R,15S-trihydroxy-5Z,13E,17Z-prostatrienoic acid; PGF3alpha; Prostaglandin F3alpha

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