Mrv0541 02241203382D          

 44 43  0  0  1  0            999 V2000
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   18.3724   -3.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2230   -3.9709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1017   -4.2933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5378   -4.4058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6506   -2.8086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.1091   -4.4317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2219   -2.8346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3872   -4.0324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5152   -3.2600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.2521   -4.4843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.8235   -4.5103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0865   -3.2860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3647   -2.8866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.6579   -3.3120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2293   -3.3380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2522   -4.6668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8011   -3.3644    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8235   -4.6928    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   10.5528   -5.4131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4926   -2.1142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1062   -5.3475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2553   -3.9341    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.9740   -5.0663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3875   -4.2153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6809   -4.6408    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3 37  1  0  0  0  0
  4 37  1  0  0  0  0
  5 37  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 20  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 21  1  0  0  0  0
 20 23  1  0  0  0  0
 21 22  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 34  1  0  0  0  0
 29 35  1  0  0  0  0
 30 31  1  0  0  0  0
 30 37  1  0  0  0  0
 31 42  1  0  0  0  0
 33 32  1  6  0  0  0
 32 43  1  0  0  0  0
 33 34  1  0  0  0  0
 33 36  1  0  0  0  0
 34 38  1  1  0  0  0
 35 36  1  0  0  0  0
 35 39  1  0  0  0  0
 40 44  2  0  0  0  0
 41 44  1  0  0  0  0
 42 44  1  0  0  0  0
 43 44  1  0  0  0  0
M  CHG  2  37   1  41  -1
M  END
> <DATABASE_ID>
CHEM040620

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCCCCCCCCCCCC[C@@H](O)[C@H](COP([O-])(=O)OCC[N+](C)(C)C)NC(O)CCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C35H75N2O6P/c1-6-8-10-12-14-16-17-18-19-21-22-24-26-28-34(38)33(32-43-44(40,41)42-31-30-37(3,4)5)36-35(39)29-27-25-23-20-15-13-11-9-7-2/h33-36,38-39H,6-32H2,1-5H3/t33-,34+,35?/m0/s1

> <INCHI_KEY>
DBRCJAPVYYEHRO-GWDKEWMYSA-N

> <FORMULA>
C35H75N2O6P

> <MOLECULAR_WEIGHT>
650.9536

> <EXACT_MASS>
650.536274654

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
82.77632340833456

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2S,3R)-3-hydroxy-2-[(1-hydroxydodecyl)amino]octadecyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
3.76

> <JCHEM_LOGP>
4.443285584687664

> <ALOGPS_LOGS>
-7.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.80961583032824

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8172627300642468

> <JCHEM_PKA_STRONGEST_BASIC>
9.081928273739791

> <JCHEM_POLAR_SURFACE_AREA>
111.08000000000001

> <JCHEM_REFRACTIVITY>
195.6921

> <JCHEM_ROTATABLE_BOND_COUNT>
34

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.35e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2S,3R)-3-hydroxy-2-[(1-hydroxydodecyl)amino]octadecyl phosphonato]oxy}ethyl)trimethylazanium

> <JCHEM_VEBER_RULE>
0

> <NAME>
SM(d18:0/12:0)

$$$$