Mrv0541 02271200292D          

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    9.9014  -10.8420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3139  -11.5566    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1389  -11.5566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5515  -12.2712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3765  -12.2712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM041406

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)NC(CO)CO

> <INCHI_IDENTIFIER>
InChI=1S/C23H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(27)24-22(20-25)21-26/h6-7,9-10,12-13,15-16,22,25-26H,2-5,8,11,14,17-21H2,1H3,(H,24,27)/b7-6-,10-9-,13-12-,16-15-

> <INCHI_KEY>
QHELXIATGZYOIB-DOFZRALJSA-N

> <FORMULA>
C23H39NO3

> <MOLECULAR_WEIGHT>
377.5607

> <EXACT_MASS>
377.292994119

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
45.31883375417432

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5Z,8Z,11Z,14Z)-N-(1,3-dihydroxypropan-2-yl)icosa-5,8,11,14-tetraenamide

> <ALOGPS_LOGP>
5.35

> <JCHEM_LOGP>
4.683467309000001

> <ALOGPS_LOGS>
-5.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.738556460778891

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.82357253696766

> <JCHEM_PKA_STRONGEST_BASIC>
-0.26695465114214023

> <JCHEM_POLAR_SURFACE_AREA>
69.56

> <JCHEM_REFRACTIVITY>
118.9277

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.28e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
AA dihydroxypropylamine

> <JCHEM_VEBER_RULE>
0

> <NAME>
Arachidonoyl serinol

> <CAS>
183718-70-9

$$$$