Mrv1652306231722492D          

 29 30  0  0  1  0            999 V2000
   -0.4226   -9.5745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2919   -9.1620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0063   -9.5745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0063  -10.3995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7208   -9.1620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4353   -9.5745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1497   -9.1620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8642   -9.5745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5787   -9.9870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2931   -9.5745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0076   -9.9870    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7613   -9.6515    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3133  -10.2646    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9008  -10.9790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0939  -10.8075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4808  -11.3595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1338  -10.1783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9328   -8.8445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7174   -8.5896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8890   -7.7826    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6736   -7.5276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8451   -6.7207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6297   -6.4657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8013   -5.6588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5859   -5.4038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1990   -5.9559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0275   -6.7628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2428   -7.0178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2759   -7.2306    0.0000 O   0  0  0  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  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 11 10  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  2  0  0  0  0
 13 17  1  1  0  0  0
 12 18  1  6  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
 20 29  1  6  0  0  0
M  END
> <DATABASE_ID>
DB13824

> <DATABASE_NAME>
drugbank

> <SMILES>
COC(=O)CCC=C=CC[C@H]1[C@H](\C=C\[C@H](O)COC2=CC=CC=C2)[C@@H](O)CC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C23H28O6/c1-28-23(27)12-8-3-2-7-11-19-20(22(26)15-21(19)25)14-13-17(24)16-29-18-9-5-4-6-10-18/h3-7,9-10,13-14,17,19-20,22,24,26H,8,11-12,15-16H2,1H3/b14-13+/t2?,17-,19-,20-,22-/m0/s1

> <INCHI_KEY>
PTOJVMZPWPAXER-FPXSIRDUSA-N

> <FORMULA>
C23H28O6

> <MOLECULAR_WEIGHT>
400.471

> <EXACT_MASS>
400.188588622

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
43.51354187874752

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 7-[(1S,2S,3S)-3-hydroxy-2-[(1E,3S)-3-hydroxy-4-phenoxybut-1-en-1-yl]-5-oxocyclopentyl]hepta-4,5-dienoate

> <ALOGPS_LOGP>
2.58

> <JCHEM_LOGP>
2.594530787666666

> <ALOGPS_LOGS>
-4.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.777345400448802

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.986879708077698

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9349953465852145

> <JCHEM_POLAR_SURFACE_AREA>
93.06000000000002

> <JCHEM_REFRACTIVITY>
111.3615

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.49e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 7-[(1S,2S,3S)-3-hydroxy-2-[(1E,3S)-3-hydroxy-4-phenoxybut-1-en-1-yl]-5-oxocyclopentyl]hepta-4,5-dienoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13824

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Enprostil

> <SYNONYMS>
Enprostil

$$$$