PGX
  Mrv0541 02231217142D          

 31 32  0  0  0  0            999 V2000
    1.0661   -4.1518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7985   -3.3714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0112   -3.2130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2788   -2.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2632   -1.8106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0044   -1.0302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8141   -0.8718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0817   -0.0914    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8122    0.2789    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7421    1.8147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5821    0.9993    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7866    0.5340    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0015    0.7780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6069    0.2176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3950    0.4616    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5776    1.2662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9722    1.8266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1549    2.6311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5495    3.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7322    3.9961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8757   -4.3102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5241   -4.7737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5877   -0.1114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2224    0.5491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0004   -0.0988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8177   -0.9033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5222   -0.4747    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8130   -0.3051    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4055    1.5559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4037    0.0931    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9665    0.8583    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 21  2  0  0  0  0
  1 22  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  2  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 27  1  6  0  0  0
  9 10  1  0  0  0  0
  9 23  1  0  0  0  0
  9 28  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 24  1  0  0  0  0
 11 29  1  1  0  0  0
 12 13  1  6  0  0  0
 12 30  1  1  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 25  1  1  0  0  0
 15 31  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03866

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](CCCCC)(OO)\C=C\[C@@]1([H])[C@@]2([H])C[C@]([H])(OO2)[C@]1([H])C\C=C/CCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H32O6/c1-2-3-6-9-15(24-23)12-13-17-16(18-14-19(17)26-25-18)10-7-4-5-8-11-20(21)22/h4,7,12-13,15-19,23H,2-3,5-6,8-11,14H2,1H3,(H,21,22)/b7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1

> <INCHI_KEY>
SGUKUZOVHSFKPH-YNNPMVKQSA-N

> <FORMULA>
C20H32O6

> <MOLECULAR_WEIGHT>
368.4645

> <EXACT_MASS>
368.219888756

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9977583379735516

> <JCHEM_AVERAGE_POLARIZABILITY>
40.84761069184715

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5Z)-7-[(1R,4S,5R,6R)-6-[(1E,3S)-3-hydroperoxyoct-1-en-1-yl]-2,3-dioxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid

> <ALOGPS_LOGP>
4.31

> <JCHEM_LOGP>
4.406262963333332

> <ALOGPS_LOGS>
-4.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.712417615263744

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.355293577134534

> <JCHEM_PKA_STRONGEST_BASIC>
-4.236788543430819

> <JCHEM_POLAR_SURFACE_AREA>
85.22000000000001

> <JCHEM_REFRACTIVITY>
99.3921

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.64e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03866

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02577

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Prostaglandin G2

$$$$