Mrv0541 02231215212D          

 27 28  0  0  1  0            999 V2000
    7.4632   -1.8383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5880   -1.1744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1331    1.8471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6574   -3.3179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6574   -1.8888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6826   -0.7618    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6826   -1.5869    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8980   -0.5069    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4130   -1.1744    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8980   -1.8418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4632   -0.5105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9447   -1.1744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6429    0.2778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7698   -1.1744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8360    0.4493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5810    1.2339    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1823   -1.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7740    1.4055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0073   -1.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5190    2.1902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4198   -2.6034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7121    2.3617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4571    3.1464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2449   -2.6034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6501    3.3179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6835   -0.1018    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6835   -2.2469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 12  1  0  0  0  0
  9  2  1  1  0  0  0
 16  3  1  6  0  0  0
  4 24  1  0  0  0  0
  5 24  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 26  1  6  0  0  0
  7 10  1  0  0  0  0
  7 27  1  6  0  0  0
  8  9  1  0  0  0  0
  8 13  1  6  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 14  2  3  0  0  0
 13 15  2  0  0  0  0
 14 17  1  0  0  0  0
 15 16  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 24  1  0  0  0  0
 22 23  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01240

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]12C[C@@H](O)[C@H](\C=C\[C@@H](O)CCCCC)[C@@]1([H])CC(O2)=CCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H32O5/c1-2-3-4-7-14(21)10-11-16-17-12-15(8-5-6-9-20(23)24)25-19(17)13-18(16)22/h8,10-11,14,16-19,21-22H,2-7,9,12-13H2,1H3,(H,23,24)/b11-10+,15-8-/t14-,16+,17+,18+,19-/m0/s1

> <INCHI_KEY>
InChIKey=KAQKFAOMNZTLHT-OZUDYXHBSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
41.616154263850845

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
352.224974134

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H32O5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[(3aR,4R,5R,6aS)-5-hydroxy-4-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-hexahydro-2H-cyclopenta[b]furan-2-ylidene]pentanoic acid

> <ALOGPS_LOGP>
3.83

> <JCHEM_LOGP>
2.415704516333332

> <ALOGPS_LOGS>
-3.41

> <JCHEM_MASS>
352.4651

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.796424142187195

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.429290512385807

> <JCHEM_PKA_STRONGEST_BASIC>
-1.626006643085781

> <JCHEM_POLAR_SURFACE_AREA>
86.99000000000001

> <JCHEM_REFRACTIVITY>
99.0069

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.36e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[(3aR,4R,5R,6aS)-5-hydroxy-4-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-hexahydrocyclopenta[b]furan-2-ylidene]pentanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01240

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Epoprostenol

> <SYNONYMS>
PGI2

$$$$