Mrv1902 03041923292D          

 28 28  0  0  1  0            999 V2000
   -6.3512    3.3276    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   -3.7954    4.5681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1275    5.0523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5412    3.7833    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4606    4.5669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7161    3.7825    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7967    2.9987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1297    2.5132    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4617    2.9976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1269    5.8774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8409    6.2905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5558    5.8787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2699    6.2918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9848    5.8800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6988    6.2931    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -5.9855    5.0549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7473    2.5847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0329    2.9969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3186    2.5841    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3960    2.9964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1104    2.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8250    2.9956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5392    2.5828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2538    2.9950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3073    1.8403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1280    1.7617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3066    3.7810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9258    3.7810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  4  1  0  0  0  0
  6  4  1  0  0  0  0
  8  7  1  0  0  0  0
  9  6  1  0  0  0  0
  9  8  1  0  0  0  0
 10  3  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 14  2  0  0  0  0
  9 17  1  1  0  0  0
 18 17  2  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 19 25  1  6  0  0  0
  8 26  1  6  0  0  0
  4 27  1  1  0  0  0
  6 28  1  1  0  0  0
M  CHG  2   1   1  15  -1
M  END
> <DATABASE_ID>
DBSALT001218

> <DATABASE_NAME>
drugbank

> <SMILES>
[Na+].[H][C@]12C[C@@H](O)[C@H](\C=C\[C@@H](O)CCCCC)[C@@]1([H])C\C(O2)=C\CCCC([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H32O5.Na/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);/q;+1/p-1/b11-10+,15-8-;/t14-,16+,17+,18+,19-;/m0./s1

> <INCHI_KEY>
LMHIPJMTZHDKEW-XQYLJSSYSA-M

> <FORMULA>
C20H31NaO5

> <MOLECULAR_WEIGHT>
374.453

> <EXACT_MASS>
374.20691838

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
40.96518727588759

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.51

> <JCHEM_LOGP>
2.415704516333332

> <ALOGPS_LOGS>
-3.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.796424142187194

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.429290512385786

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6260066430857807

> <JCHEM_POLAR_SURFACE_AREA>
89.82000000000001

> <JCHEM_REFRACTIVITY>
109.84399999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.90e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
epoprostenol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001218

> <NAME>
Epoprostenol sodium

> <DRUG_DRUGBANK_ID>
DB01240

> <DRUG_NAME>
Epoprostenol

> <CAS_NUMBER>
61849-14-7

> <UNII>
4K04IQ1OF4

$$$$