Mrv1652303291818252D          

 25 25  0  0  0  0            999 V2000
10001.883810001.2137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.599110000.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.314210001.2137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.027310000.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.742410001.2137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.457610000.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.172710001.2137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.887810000.8024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10006.172710002.0380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.517410002.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.802910002.5449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.802910003.3693    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9999.088510003.7815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.374210003.3693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 9996.229010003.7815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.517410003.7815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.3771 9999.3554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.049610001.0563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.499210001.2965    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9999.831810000.8113    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10000.086810000.0267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.911910000.0267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.166810000.8113    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
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 21 22  1  0  0  0  0
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 24 19  2  0  0  0  0
 22 20  1  1  0  0  0
 21 10  1  6  0  0  0
 25  1  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0150720

> <DATABASE_NAME>
NP-MRD

> <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

> <JCHEM_LOGP>
3.5871917936666664

> <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>
94.83

> <JCHEM_REFRACTIVITY>
98.31849999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
alprostadil

> <JCHEM_VEBER_RULE>
0

> <NP-MRD_ID>
NP0150720

> <GENERIC_NAME>
alprostadil

$$$$