Mrv0541 02231219472D          

 26 25  0  0  1  0            999 V2000
   13.4043  -13.1912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9768  -12.7787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9754  -18.9664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6899  -17.7288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6899  -14.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4043  -14.0163    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.6913  -13.1912    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.4058  -12.7787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9754  -14.0163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2609  -15.2538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2609  -14.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1189  -14.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4058  -11.9537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6913  -14.0163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2609  -16.9038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5464  -15.6663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5464  -16.4913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1202  -11.5412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2609  -17.7288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8348  -11.9537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8333  -14.0163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9768  -14.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5478  -14.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2623  -14.0163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5492  -11.5412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9754  -18.1413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  1  0  0  0
  7  2  1  1  0  0  0
  3 26  1  0  0  0  0
  4 26  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  8 13  1  0  0  0  0
  9 11  2  0  0  0  0
 10 11  1  0  0  0  0
 10 16  1  0  0  0  0
 12 21  2  0  0  0  0
 13 18  2  0  0  0  0
 14 22  2  0  0  0  0
 15 17  1  0  0  0  0
 15 19  1  0  0  0  0
 16 17  2  0  0  0  0
 18 20  1  0  0  0  0
 19 26  1  0  0  0  0
 20 25  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 24  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0003689

> <DATABASE_NAME>
bmdb

> <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>
360.4871

> <EXACT_MASS>
360.230059512

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
40.99500277965902

> <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

> <ALOGPS_LOGP>
4.95

> <JCHEM_LOGP>
4.290842693666667

> <ALOGPS_LOGS>
-4.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <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>
114.42020000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.93e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
neuroprotectin D1

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0003689

> <GENERIC_NAME>
Neuroprotectin D1

> <SYNONYMS>
10R,17S-dihydroxy-docosa-4Z,7Z,11E,13E,15Z,19Z-hexaenoate; 10R,17S-dihydroxy-docosa-4Z,7Z,11E,13E,15Z,19Z-hexaenoic acid; NPD1

$$$$