Mrv1909 02062321262D          

 25 25  0  0  0  0            999 V2000
   -2.2225    0.4232    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2261   -0.4061    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0115    0.6772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5092    0.8385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0011   -0.6601    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5092   -0.8145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4952    0.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2688    1.4593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7955    0.4232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2482   -1.4457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7955   -0.4061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0786    0.8385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0786   -0.8145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6310    0.4232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6345   -0.4061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0786   -1.6411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3478    0.8385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3478   -0.8145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0647    0.4232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0647   -0.4061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7783    0.8385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7783   -0.8145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4916    0.4201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7920    1.6411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4952   -0.4061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  6  0  0  0
  6 11  1  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 17 19  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 23  1  0  0  0  0
 21 24  2  0  0  0  0
 22 25  1  0  0  0  0
  5  7  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03613

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCCC(=O)CC[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/h16-17,19,23H,2-14H2,1H3,(H,24,25)/t16-,17-,19-/m1/s1

> <INCHI_KEY>
CDUVSQMTLOYKTR-ZHALLVOQSA-N

> <FORMULA>
C20H34O5

> <MOLECULAR_WEIGHT>
354.487

> <EXACT_MASS>
354.240624195

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9979881214622429

> <JCHEM_AVERAGE_POLARIZABILITY>
41.51519577876009

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-[(1R,2R,3R)-3-hydroxy-5-oxo-2-(3-oxooctyl)cyclopentyl]heptanoic acid

> <ALOGPS_LOGP>
3.30

> <JCHEM_LOGP>
4.000706791999999

> <ALOGPS_LOGS>
-4.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.74389729811873

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.304480259851469

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9108160288645273

> <JCHEM_POLAR_SURFACE_AREA>
91.66999999999999

> <JCHEM_REFRACTIVITY>
96.32779999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.86e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03613

> <NAME>
15-keto-PGE0

> <UNII>
M3I99MYM0V

$$$$