Mrv1909 04132316092D          

 51 51  0  0  0  0            999 V2000
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   -4.8851    6.3332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7859    5.2418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5960    5.3978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8660    6.1773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8365    8.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0264    8.0482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4863    8.6719    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.1630    9.1438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9225    8.0696    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1755    8.4196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2775    9.2383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0877    9.3942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1867    7.7364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4568    8.5160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9167    9.1396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2669    8.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5370    9.4514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3471    9.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6171   10.3869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0771   11.0105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9969   12.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8070   12.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB17620

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCCCCCCCCCCC\C=C/OCC(COP1(=O)NCCO1)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <INCHI_IDENTIFIER>
InChI=1S/C43H72NO6P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-43(45)50-42(41-49-51(46)44-37-39-48-51)40-47-38-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,24,26,30,32,35,38,42H,3-4,6,8-10,12,14-16,18,20,23,25,27-29,31,33-34,36-37,39-41H2,1-2H3,(H,44,46)/b7-5-,13-11-,19-17-,22-21-,26-24-,32-30-,38-35-

> <INCHI_KEY>
SKDNPCDRIUQGAL-XTJCVSPVSA-N

> <FORMULA>
C43H72NO6P

> <MOLECULAR_WEIGHT>
730.024

> <EXACT_MASS>
729.50972604

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
123

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.2326339319067938e-07

> <JCHEM_AVERAGE_POLARIZABILITY>
86.72405744941899

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[(1Z)-hexadec-1-en-1-yloxy]-3-[(2-oxo-1,3,2lambda5-oxazaphospholidin-2-yl)oxy]propan-2-yl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate

> <JCHEM_LOGP>
12.623420339666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.909159324558107

> <JCHEM_PKA_STRONGEST_BASIC>
-4.731759206414739

> <JCHEM_POLAR_SURFACE_AREA>
83.09

> <JCHEM_REFRACTIVITY>
222.16129999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
35

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
4-amino-N-{1-[(3-chloro-2-fluorophenyl)amino]-6-methylisoquinolin-5-yl}thieno[3,2-d]pyrimidine-7-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB17620

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
PPI-1040

> <SYNONYMS>
1-(((z)-hexadec-1-en-1-yl)oxy)-3-((2-oxido-1,3,2-oxazaphospholidin-2-yl)oxy)propan-2-yl (4z,7z,10z,13z,16z,19z)-docosa-4,7,10,13,16,19-hexaenoate; 4,7,10,13,16,19-docosahexaenoic acid, 2-((1z)-1-hexadecen-1-yloxy)-1-(((2-oxido-1,3,2-oxazaphospholidin-2-yl)oxy)methyl)ethyl ester, (4z,7z,10z,13z,16z,19z)-

$$$$