Structure #1
  Mrv0541 02241207102D          

 60 59  0  0  0  0            999 V2000
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  -25.1625  -13.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.7875   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5500   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3125   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0750   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8375   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6000   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3625   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1250   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -24.7500  -14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -22.2750  -12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.8000  -11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.3250  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8500   -8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3750   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9000   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4250   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9500   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 P   0  5  0  0  0  0  0  0  0  0  0  0
  1 45  1  0  0  0  0
  2 45  1  0  0  0  0
  3 46  1  0  0  0  0
  4 47  1  0  0  0  0
  5 48  1  0  0  0  0
  6 49  1  0  0  0  0
  7 50  1  0  0  0  0
  8 51  1  0  0  0  0
  9 52  1  0  0  0  0
 10 53  1  0  0  0  0
 11 54  1  0  0  0  0
 12 55  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 25 14  1  4  0  0  0
 14 26  1  0  0  0  0
 27 15  1  4  0  0  0
 15 28  1  0  0  0  0
 29 16  1  4  0  0  0
 16 30  1  0  0  0  0
 31 17  1  4  0  0  0
 17 32  1  0  0  0  0
 33 18  1  4  0  0  0
 18 34  1  0  0  0  0
 35 19  1  4  0  0  0
 19 36  1  0  0  0  0
 37 20  1  4  0  0  0
 20 38  1  0  0  0  0
 39 21  1  4  0  0  0
 21 40  1  0  0  0  0
 41 22  1  4  0  0  0
 22 42  1  0  0  0  0
 23 45  2  0  0  0  0
 24 46  1  0  0  0  0
 25 46  2  0  0  0  0
 26 47  1  0  0  0  0
 27 47  2  0  0  0  0
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 37 52  2  0  0  0  0
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 39 53  2  0  0  0  0
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 43 55  2  0  0  0  0
 44 59  1  0  0  0  0
 56 60  2  0  0  0  0
 57 60  2  0  0  0  0
 58 60  1  0  0  0  0
 59 60  1  0  0  0  0
M  CHG  1  60  -1
M  RAD  1  58   2
M  END
> <DATABASE_ID>
M2MDB001145

> <DATABASE_NAME>
M2MDB

> <SMILES>
CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCO[P-]([O])(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C55H89O4P/c1-45(2)23-13-24-46(3)25-14-26-47(4)27-15-28-48(5)29-16-30-49(6)31-17-32-50(7)33-18-34-51(8)35-19-36-52(9)37-20-38-53(10)39-21-40-54(11)41-22-42-55(12)43-44-59-60(56,57)58/h23,25,27,29,31,33,35,37,39,41,43H,13-22,24,26,28,30,32,34,36,38,40,42,44H2,1-12H3/q-1

> <INCHI_KEY>
DCZTULDWWVSYKM-UHFFFAOYSA-N

> <FORMULA>
C55H89O4P

> <MOLECULAR_WEIGHT>
845.2665

> <EXACT_MASS>
844.649847848

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
108.06195875429212

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{dioxo[(3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl)oxy]-λ⁵-phosphanuidyl}oxidanyl

> <ALOGPS_LOGP>
9.49

> <JCHEM_LOGP>
15.140699999999999

> <ALOGPS_LOGS>
-6.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005

> <JCHEM_REFRACTIVITY>
274.035

> <JCHEM_ROTATABLE_BOND_COUNT>
33

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.36e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{dioxo[(3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl)oxy]-λ⁵-phosphanuidyl}oxidanyl

> <JCHEM_VEBER_RULE>
0

$$$$
