Mrv1572004221605272D          

 34 34  0  0  1  0            999 V2000
  -10.1944    2.3767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4098    2.1218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7967    2.6738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0121    2.4189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0619    3.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3474    2.7035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3990    2.9709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7764    2.7035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3670    3.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0012    3.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2166    3.0131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2445    2.7805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9361    4.7211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6143    2.7160    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4909    3.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6035    3.5651    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7966    3.3936    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6898    4.3856    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3841    4.1080    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0815    2.7035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4428    1.9090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4042    4.7981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0815    1.8785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7960    3.1160    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.5771    3.9365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5104    3.5285    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   -1.7764    1.8785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1728    4.0750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0451    2.2061    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7859    3.5229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3737    3.8607    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2091    2.6791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6466    5.2094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9716    4.8225    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 11 10  2  0  0  0  0
 14  7  1  0  0  0  0
 14 10  1  0  0  0  0
 15  8  2  0  0  0  0
 15 12  1  0  0  0  0
 16 11  1  1  0  0  0
 17 12  1  0  0  0  0
 17 16  1  0  0  0  0
 18 13  1  0  0  0  0
 18 16  1  0  0  0  0
 19 13  1  0  0  0  0
 19 17  1  0  0  0  0
 20  9  1  0  0  0  0
 14 21  1  6  0  0  0
 18 22  1  6  0  0  0
 23 20  2  0  0  0  0
 24 20  1  0  0  0  0
 25 15  1  0  0  0  0
 25 19  1  0  0  0  0
 27  8  1  0  0  0  0
 28 10  1  0  0  0  0
 29 11  1  0  0  0  0
 14 30  1  6  0  0  0
 16 31  1  6  0  0  0
 17 32  1  1  0  0  0
 18 33  1  1  0  0  0
 19 34  1  1  0  0  0
M  CHG  2  24  -1  26   1
M  END
> <DATABASE_ID>
CHEM019126

> <DATABASE_NAME>
chemdb

> <SMILES>
[Na+].[H]\C(CCCC([O-])=O)=C1/C[C@@]2([H])[C@]([H])(C[C@@]([H])(O)[C@]2([H])C(\[H])=C(/[H])[C@@]([H])(O)CCCCC)O1

> <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>
40.2620704007201

> <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>
14.796424142187195

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.429290512385786

> <JCHEM_PKA_STRONGEST_BASIC>
-1.626006643085781

> <JCHEM_POLAR_SURFACE_AREA>
89.82000000000001

> <JCHEM_REFRACTIVITY>
109.844

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.90e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium prostaglandin I2(1-)

> <JCHEM_VEBER_RULE>
0

> <NAME>
Epoprostenol sodium

> <CAS>
61849-14-7

$$$$