Mrv0541 02231219042D          
 
 25 26  0  0  0  0            999 V2000
    6.5528   -6.7485    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7722   -6.4987    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5494   -7.5743    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9692   -6.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7653   -5.6522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2934   -7.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7826   -7.8311    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2641   -7.9803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5190   -8.6360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6797   -8.7957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4372   -2.7639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  5  9  1  0  0  0  0
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M  END
> <DATABASE_ID>
BMDB0001335

> <DATABASE_NAME>
bmdb

> <SMILES>
CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)C[C@@H]2OC(C[C@H]12)=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>
KAQKFAOMNZTLHT-OZUDYXHBSA-N

> <FORMULA>
C20H32O5

> <MOLECULAR_WEIGHT>
352.4651

> <EXACT_MASS>
352.224974134

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
41.46702176830266

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <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_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>
86.99

> <JCHEM_REFRACTIVITY>
99.00689999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.36e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
epoprostenol

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0001335

> <GENERIC_NAME>
Prostaglandin I2

> <SYNONYMS>
(5Z,13E)-(15S)-6,9-alpha-epoxy-11-alpha,15-dihydroxyprosta-5,13-dienoate; (5Z,13E)-(15S)-6,9-alpha-epoxy-11-alpha,15-dihydroxyprosta-5,13-dienoic acid; (5Z,13E)-(15S)-6,9-epoxy-11,15-dihydroxyprosta-5,13-dienoate; (5Z,13E)-(15S)-6,9-epoxy-11,15-dihydroxyprosta-5,13-dienoic acid; (5Z,13E)-(15S)-6,9alpha-Epoxy-11alpha,15-dihydroxyprosta-5,13-dienoate; (5Z,13E)-(15S)-6,9alpha-Epoxy-11alpha,15-dihydroxyprosta-5,13-dienoic acid; (5Z,13E,15S)-6,9a-epoxy-11a,15-dihydroxyprosta-5,13-dienoate; (5Z,13E,15S)-6,9a-epoxy-11a,15-dihydroxyprosta-5,13-dienoic acid; (5Z,9a,11a,13E,15S)-6,9-epoxy-11,15-dihydroxyprosta-5,13-dien-1-oate; (5Z,9a,11a,13E,15S)-6,9-epoxy-11,15-dihydroxyprosta-5,13-dien-1-oic acid; (5Z,9alpha,11alpha,13E,15S)-6,9-epoxy-11,15-dihydroxyprosta-5,13-dien-1-oate; (5Z,9alpha,11alpha,13E,15S)-6,9-epoxy-11,15-dihydroxyprosta-5,13-dien-1-oic acid; Epoprostenol; PGI2; PGX; prostacyclin; prostacycline; Prostaglandin I2; Prostaglandin X; Vasocyclin

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