Mrv1902 02031923492D          

 25 25  0  0  0  0            999 V2000
   -2.2225    0.4234    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2260   -0.4063    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0113    0.6773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5092    0.8385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0011   -0.6602    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5092   -0.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4950    0.0051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2686    1.4593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7956    0.4234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2481   -1.4457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7956   -0.4063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0788    0.8385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0788   -0.8146    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6310    0.4234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6345   -0.4063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0788   -1.6412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3478    0.8385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3478   -0.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0647    0.4234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0647   -0.4063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7781    0.8385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7781   -0.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4915    0.4201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7919    1.6412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4950   -0.4063    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  2  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  6  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>
DB00770

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H34O5/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/h12-13,15-17,19,21,23H,2-11,14H2,1H3,(H,24,25)/b13-12+/t15-,16+,17+,19+/m0/s1

> <INCHI_KEY>
GMVPRGQOIOIIMI-DWKJAMRDSA-N

> <FORMULA>
C20H34O5

> <MOLECULAR_WEIGHT>
354.487

> <EXACT_MASS>
354.240624195

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
42.130542770300785

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-[(1R,2R,3R)-3-hydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]heptanoic acid

> <ALOGPS_LOGP>
3.04

> <JCHEM_LOGP>
3.5871917936666664

> <ALOGPS_LOGS>
-3.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.689215785788482

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.353232088584846

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6263175145935014

> <JCHEM_POLAR_SURFACE_AREA>
94.83

> <JCHEM_REFRACTIVITY>
98.31849999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.88e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mifepristone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00770

> <SECONDARY_ACCESSION_NUMBERS>
APRD00785

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Alprostadil

> <SYNONYMS>
(11α,13E,15S)-11,15-dihydroxy-9-oxoprost-13-en-1-oic acid; (13E)-(15S)-11alpha,15-Dihydroxy-9-oxoprost-13-enoate; 11α,15α-dihydroxy-9-oxo-13-trans-prostenoic acid; Alprostadil; Alprostadilum; PGE-1; PGE1; Prostaglandin E1

> <PRODUCTS>
Alprostadil; Alprostadil Injection USP; Alprostadil Injection, USP; Caverject; Caverject Impulse; Caverject Sterile Powder; Caverject Sterile Powder - Kit 11.9mcg /vial; Caverject Sterile Powder - Pws 11.9mcg/vial; Caverject Sterile Powder - Pws 23.2mcg/vial; Edex; Muse; Prostin Vr Pediatric; Prostin Vr Sterile Solution; Vitaros

> <INTERNATIONAL_BRANDS>
Alista; Alprostan; Alprostapint; Alprostar; Alprostin; Alprox-TD; Altesil; Alyprost; Apistandin; Aplicav; Befar; Bolesi; Bondil; Cardiobron; Caverject DC; Caverject Dual; Eglandin; Femprox; Kai Tong; Kaishi; Karon; Liple; Minprog; Palux; Pridax; Prink; Prolisina VR; Prostandin; Prostavasin; Prostin VR; Prostivas; Sugiran; Tandetron; Topiglan; Vasaprostan; Vasoprost; Vasostenoon; Viridal

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