Mrv0541 02231220202D          

 25 25  0  0  1  0            999 V2000
   21.3073  -10.0814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9577  -11.7884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8552   -7.3764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5967  -11.5247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0383  -10.1657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8552   -9.8514    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.1877  -10.3364    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.5226  -10.3364    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.4427  -11.1210    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.2677  -11.1210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8552   -9.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4031  -10.0814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5696   -8.6139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7900  -10.6335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5696   -7.7889    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.0053  -10.3785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2841   -7.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3922  -10.9305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2841   -6.5513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6076  -10.6756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9987   -6.1388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9945  -11.2276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9987   -5.3138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7131   -4.9013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2098  -10.9727    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 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  6  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  1  0  0  0  0
 13 15  1  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 19  1  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
 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>
BMDB0005076

> <DATABASE_NAME>
bmdb

> <SMILES>
CCCCC[C@H](O)CC[C@H]1[C@H](O)C[C@H](O)[C@@H]1CCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H38O5/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/h15-19,21-23H,2-14H2,1H3,(H,24,25)/t15-,16+,17+,18-,19+/m0/s1

> <INCHI_KEY>
WMHAOJIJVNDMKA-BRIYLRKRSA-N

> <FORMULA>
C20H38O5

> <MOLECULAR_WEIGHT>
358.5127

> <EXACT_MASS>
358.271924326

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
43.323875726756725

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxyoctyl]cyclopentyl]heptanoic acid

> <ALOGPS_LOGP>
3.97

> <JCHEM_LOGP>
3.1789902706666657

> <ALOGPS_LOGS>
-3.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.552347327162387

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.3563143950894805

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2798488079335435

> <JCHEM_POLAR_SURFACE_AREA>
97.99000000000001

> <JCHEM_REFRACTIVITY>
98.3915

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.26e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
13,14-dihydro pgf-1α

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0005076

> <GENERIC_NAME>
13,14-Dihydro PGF-1a

> <SYNONYMS>
13,14-Dihydro PGF-1a; 13,14-Dihydro PGF-1alpha

$$$$