Mrv0541 02231221552D          

 53 52  0  0  1  0            999 V2000
   15.0805   -9.2962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3753   -9.7033    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   15.7857   -9.7033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   16.4908   -9.2962    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   16.8980  -10.0013    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   16.0837   -8.5909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1960   -8.8890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9012   -9.2962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6064   -8.8890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3116   -9.2962    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   18.9044  -10.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9642   -8.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0167   -9.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5335   -9.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3913   -9.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1058   -9.2908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8203   -9.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5347   -9.2908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2492   -9.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9637   -9.2908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6781   -9.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3926   -9.2908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1071   -9.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8216   -9.2908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5360   -9.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2505   -9.2908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2505   -8.4658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5147  -10.5175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2292  -10.9300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6581  -10.9300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3726  -10.5175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5161  -10.5175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0885  -10.5175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.9464  -10.5175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6608  -10.9300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6608  -11.7551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2528  -10.3421    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  1  4  1  0  0  0  0
  3  5  1  0  0  0  0
  2  6  1  6  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
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 11 12  1  0  0  0  0
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 13 15  1  0  0  0  0
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 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
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 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32  5  1  0  0  0  0
 32 33  2  0  0  0  0
 35 34  1  0  0  0  0
 36 35  1  0  0  0  0
 37 36  1  0  0  0  0
 38 37  1  0  0  0  0
 39 38  1  0  0  0  0
 40 39  2  0  0  0  0
 41 40  1  0  0  0  0
 42 41  1  0  0  0  0
 43 42  2  0  0  0  0
 44 43  1  0  0  0  0
 45 44  1  0  0  0  0
 46 45  1  0  0  0  0
 47 46  1  0  0  0  0
 48 47  1  0  0  0  0
 49 48  1  0  0  0  0
 50 49  1  0  0  0  0
 51 50  1  0  0  0  0
 52 51  2  0  0  0  0
  6 51  1  0  0  0  0
  2 53  1  1  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
DB02306

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCCCCCCCCCCCCC(=O)OC[C@]([H])(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C42H80NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h14,16,20-21,40H,6-13,15,17-19,22-39H2,1-5H3/b16-14-,21-20-/t40-/m1/s1

> <INCHI_KEY>
JLPULHDHAOZNQI-ZTIMHPMXSA-N

> <FORMULA>
C42H80NO8P

> <MOLECULAR_WEIGHT>
758.0603

> <EXACT_MASS>
757.562155053

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
132

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
7.1623261702624674e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
92.6568544461067

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-3-(hexadecanoyloxy)-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
5.48

> <JCHEM_LOGP>
8.279090395861585

> <ALOGPS_LOGS>
-7.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064469142

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744159309169722

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
227.30030000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.53e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02306

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01000

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Palmitoyl-Linoleoyl Phosphatidylcholine

$$$$