Mrv0541 02231219372D          

 24 24  0  0  1  0            999 V2000
   20.4808  -14.6060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3783  -10.1940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1198  -14.3424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5614  -12.9833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7108  -13.1540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9262  -12.8990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3783  -12.6691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3131  -13.4511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0457  -13.1540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7908  -13.9386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5284  -13.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9658  -13.9386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9153  -13.7482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3783  -11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8072  -10.1940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0927  -10.6065    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.1307  -13.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8072   -9.3690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0927  -11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5218   -8.9565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5176  -14.0453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5218   -8.1315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2362   -7.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7329  -13.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
 16  2  1  1  0  0  0
  3 24  1  0  0  0  0
  4 24  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5 12  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 17  1  0  0  0  0
 14 19  2  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 21  1  0  0  0  0
 18 20  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
M  END
> <DATABASE_ID>
NP0301254

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCC[C@H](O)\C=C\C1=C(CCCCCCC(O)=O)C(=O)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C20H32O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h12,14,17,21H,2-11,13,15H2,1H3,(H,23,24)/b14-12+/t17-/m0/s1

> <INCHI_KEY>
YBHMPNRDOVPQIN-VSOYFRJCSA-N

> <FORMULA>
C20H32O4

> <MOLECULAR_WEIGHT>
336.4657

> <EXACT_MASS>
336.230059512

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
40.72246864158204

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-{2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopent-1-en-1-yl}heptanoic acid

> <ALOGPS_LOGP>
3.99

> <JCHEM_LOGP>
4.546779006666667

> <ALOGPS_LOGS>
-4.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
17.769121357059053

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.303507240331283

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5872915354101118

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
97.4893

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.39e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
prostaglandin-B1

> <JCHEM_VEBER_RULE>
0

> <NP-MRD_ID>
NP0301254

> <GENERIC_NAME>
prostaglandin-b1

$$$$