Mrv0541 02231220212D          

 25 25  0  0  1  0            999 V2000
   18.3463  -10.2499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6958   -8.5429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2438   -5.8379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9853   -9.9862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4268   -8.6272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5763   -8.7979    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.2438   -8.3129    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.8313   -9.5825    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.7917   -8.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6563   -9.5825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9112   -8.7979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1785   -9.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2438   -7.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3939   -8.8400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9582   -7.0754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7808   -9.3920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9582   -6.2504    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.9961   -9.1371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6726   -5.8379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6726   -5.0128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3830   -9.6891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3872   -4.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3872   -3.7753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5984   -9.4342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1016   -3.3628    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  8  1  0  0  0  0
  6  9  1  6  0  0  0
  7 11  1  0  0  0  0
  7 13  1  1  0  0  0
  8 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 21  1  0  0  0  0
 19 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
 23 25  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0087355

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCC[C@H](O)\C=C\[C@@H]1[C@@H](CCCCCCC(O)=O)[C@@H](O)CC1=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/h12-13,15-18,21-22H,2-11,14H2,1H3,(H,24,25)/b13-12+/t15-,16+,17+,18-/m0/s1

> <INCHI_KEY>
CIMMACURCPXICP-PNQRDDRVSA-N

> <FORMULA>
C20H34O5

> <MOLECULAR_WEIGHT>
354.481

> <EXACT_MASS>
354.240624198

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
42.16119306962469

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.12

> <JCHEM_LOGP>
3.5871917936666664

> <ALOGPS_LOGS>
-3.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.193507592941653

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.454206478024355

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5973978434836424

> <JCHEM_POLAR_SURFACE_AREA>
94.83000000000001

> <JCHEM_REFRACTIVITY>
98.31849999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.55e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
prostaglandin D1

> <JCHEM_VEBER_RULE>
0

> <NP-MRD_ID>
NP0087355

> <GENERIC_NAME>
Prostaglandin D1

$$$$