
  Mrv0541 10101207482D          

 69 69  0  0  1  0            999 V2000
    6.4302   22.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   22.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   22.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   22.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   22.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   22.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   22.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   22.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   22.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   22.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   22.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   22.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   21.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   21.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   20.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   19.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   18.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   18.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   17.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   17.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7145    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    1.7605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  2  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
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   17.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   18.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   21.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   21.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   21.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   21.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  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
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
 46 49  1  0  0  0  0
 50 49  1  1  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 50 55  1  0  0  0  0
 53 56  1  1  0  0  0
 52 57  1  1  0  0  0
 51 58  1  6  0  0  0
 42 59  1  0  0  0  0
 38 60  1  0  0  0  0
 34 61  1  0  0  0  0
 30 62  1  0  0  0  0
 26 63  1  0  0  0  0
 22 64  1  0  0  0  0
 18 65  1  0  0  0  0
 14 66  1  0  0  0  0
 10 67  1  0  0  0  0
  6 68  1  0  0  0  0
  2 69  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB001760

> <DATABASE_NAME>
M2MDB

> <SMILES>
N[C@H]1CO[C@@H](OP(=O)(O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C60H100NO7P/c1-46(2)23-13-24-47(3)25-14-26-48(4)27-15-28-49(5)29-16-30-50(6)31-17-32-51(7)33-18-34-52(8)35-19-36-53(9)37-20-38-54(10)39-21-40-55(11)41-22-42-56(12)43-44-67-69(64,65)68-60-59(63)58(62)57(61)45-66-60/h23,25,27,29,31,33,35,37,39,41,43,57-60,62-63H,13-22,24,26,28,30,32,34,36,38,40,42,44-45,61H2,1-12H3,(H,64,65)/b47-25+,48-27+,49-29-,50-31-,51-33-,52-35-,53-37-,54-39-,55-41-,56-43-/t57-,58-,59+,60-/m0/s1

> <INCHI_KEY>
BAFPKKRTAQMYMS-MEKAZKDWSA-N

> <FORMULA>
C60H100NO7P

> <MOLECULAR_WEIGHT>
978.4123

> <EXACT_MASS>
977.723741071

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
118.54630570450111

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2S,3R,4S,5S)-5-amino-3,4-dihydroxyoxan-2-yl]oxy}({[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-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})phosphinic acid

> <ALOGPS_LOGP>
8.81

> <JCHEM_LOGP>
14.793951727666792

> <ALOGPS_LOGS>
-6.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.364365692729507

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5775303985310858

> <JCHEM_PKA_STRONGEST_BASIC>
8.789781919325286

> <JCHEM_POLAR_SURFACE_AREA>
131.47

> <JCHEM_REFRACTIVITY>
304.11779999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
35

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.27e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2S,3R,4S,5S)-5-amino-3,4-dihydroxyoxan-2-yl]oxy[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-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]oxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$
