770
  Mrv0541 02231214592D          

 25 25  0  0  1  0            999 V2000
    9.8471   -1.7365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4975   -3.4435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3950    0.9685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1365   -3.1799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5781   -1.8208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7275   -1.9915    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3950   -1.5066    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0624   -1.9915    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8075   -2.7761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9429   -1.7365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9825   -2.7761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3298   -2.2886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3950   -0.6815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5451   -2.0337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1094   -0.2690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9320   -2.5857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1094    0.5560    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8239    0.9685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1474   -2.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8239    1.7935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5343   -2.8828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5385    2.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5385    3.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7496   -2.6278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2529    3.4435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  6  0  0  0
  2 11  2  0  0  0  0
 17  3  1  1  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 10  1  6  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  1  0  0  0
  8  9  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  3  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 19  1  0  0  0  0
 17 18  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>
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>
InChIKey=GMVPRGQOIOIIMI-DWKJAMRDSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
41.87817356198655

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
354.240624198

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H34O5

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.04

> <JCHEM_LOGP>
3.5871917936666664

> <ALOGPS_LOGS>
-3.65

> <JCHEM_MASS>
354.481

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.680474481265463

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.353232088584439

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6263175145935014

> <JCHEM_POLAR_SURFACE_AREA>
94.83000000000001

> <JCHEM_REFRACTIVITY>
98.31849999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.88e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00770

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Alprostadil

> <SYNONYMS>
Alprostadil; Alprostadil; Alprostadil; Alprostadil Alfadex; Alprostadilum; PGE₁ ; PGE1 α-CD

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

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