Mrv1909 02062321292D          

 25 25  0  0  0  0            999 V2000
   -2.2222    0.4231    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2258   -0.4060    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0111    0.6770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5090    0.8384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0007   -0.6599    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5090   -0.8143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4947    0.0048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2684    1.4591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7953    0.4231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2478   -1.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7953   -0.4060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0785    0.8384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0785   -0.8143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6309    0.4231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6344   -0.4060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0785   -1.6408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3475    0.8384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3475   -0.8143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0644    0.4231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0644   -0.4060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7779    0.8384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7779   -0.8143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4911    0.4200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7916    1.6408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4947   -0.4060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  6  0  0  0
  6 11  1  0  0  0  0
  9 12  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
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 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
 21 24  2  0  0  0  0
 22 25  1  0  0  0  0
  5  7  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03614

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H36O5/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/h15-17,19,21,23H,2-14H2,1H3,(H,24,25)/t15?,16-,17-,19-/m1/s1

> <INCHI_KEY>
DPOINJQWXDTOSF-LACZJNPZSA-N

> <FORMULA>
C20H36O5

> <MOLECULAR_WEIGHT>
356.503

> <EXACT_MASS>
356.256274259

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9979881161979303

> <JCHEM_AVERAGE_POLARIZABILITY>
42.60800050064091

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-[(1R,2R,3R)-3-hydroxy-2-(3-hydroxyoctyl)-5-oxocyclopentyl]heptanoic acid

> <ALOGPS_LOGP>
3.38

> <JCHEM_LOGP>
3.793205990333333

> <ALOGPS_LOGS>
-3.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.74447534368529

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.30448139082488

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2798515750505652

> <JCHEM_POLAR_SURFACE_AREA>
94.83000000000001

> <JCHEM_REFRACTIVITY>
97.35589999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.58e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-{[6-(4-aminobenzenesulfonamido)pyridin-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03614

> <NAME>
13,14-dihydro-PGE1

> <CAS_NUMBER>
19313-28-1

> <UNII>
C1R6440YGW

$$$$