Mrv2304 09272320292D          

 26 25  0  0  1  0            999 V2000
    1.8562   -2.8578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6812   -2.8578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0937   -3.5723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9187   -3.5723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3312   -2.8578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9187   -2.1433    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0937   -2.1433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3312   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9187   -0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0937   -0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6812    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8562    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4437    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6187    0.7144    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2062    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2062    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6187    2.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2062    2.8578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6187    2.8578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0312    3.5723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8562    3.5723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2687    2.8578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0937    2.8578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5062    2.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3312    2.1433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0937    1.4289    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
  4  5  1  0  0  0  0
  6  5  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 14 13  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
M  END
> <DATABASE_ID>
DB18511

> <DATABASE_NAME>
drugbank

> <SMILES>
CC\C=C/C[C@H](O)\C=C/C=C/C=C/[C@H](O)C\C=C/C\C=C/CCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H32O4/c1-2-3-10-15-20(23)17-12-8-9-13-18-21(24)16-11-6-4-5-7-14-19-22(25)26/h3,5-13,17-18,20-21,23-24H,2,4,14-16,19H2,1H3,(H,25,26)/b7-5-,9-8+,10-3-,11-6-,17-12-,18-13+/t20-,21+/m0/s1

> <INCHI_KEY>
CRDZYJSQHCXHEG-SFVBTVKNSA-N

> <FORMULA>
C22H32O4

> <MOLECULAR_WEIGHT>
360.494

> <EXACT_MASS>
360.23005951

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0590738804209293

> <JCHEM_AVERAGE_POLARIZABILITY>
41.59942250033028

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4Z,7Z,10R,11E,13E,15Z,17S,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoic acid

> <JCHEM_LOGP>
4.290842693666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
17.720813880416213

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.815640074612506

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3076848340144305

> <JCHEM_POLAR_SURFACE_AREA>
77.75999999999999

> <JCHEM_REFRACTIVITY>
114.4202

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
protectin D1

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB18511

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
AP-001

> <SYNONYMS>
(4Z,7Z,10R,11E,13E,15Z,17S,19Z) 10,17-DIHYDROXY-DOCOSA-4,7,11,13,15,19-HEXAENOIC ACID; 4,7,11,13,15,19-DOCOSAHEXAENOIC ACID, 10,17-DIHYDROXY-, (4Z,7Z,10R,11E,13E,15Z,17S,19Z)-; NEUROPROTECTIN D1; NPD-1; PROTECTIN D1

> <SALTS>
AP-001 sodium

$$$$