
  Mrv0541 10101211162D          

 85 85  0  0  0  0            999 V2000
    8.5737  -23.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -23.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -20.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -16.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -19.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000  -18.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -16.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5724   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -21.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -18.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -17.7375    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
    1.4289  -16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1447  -20.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -19.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -18.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1434  -19.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8414   -0.9355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -18.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -18.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434  -20.2125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000  -16.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -15.2625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -12.7875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145  -10.3125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.8375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 13  1  0  0  0  0
 24 13  1  0  0  0  0
 25 14  1  0  0  0  0
 26 14  1  0  0  0  0
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 32 17  1  0  0  0  0
 33 18  1  0  0  0  0
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 37 20  1  0  0  0  0
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 41 22  1  0  0  0  0
 42 22  1  0  0  0  0
 44 43  1  0  0  0  0
 47  1  1  0  0  0  0
 47  2  1  0  0  0  0
 47 23  2  0  0  0  0
 48  3  1  0  0  0  0
 48 24  1  0  0  0  0
 48 25  2  0  0  0  0
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 51  6  1  0  0  0  0
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 52 32  1  0  0  0  0
 52 33  2  0  0  0  0
 53  8  1  0  0  0  0
 53 34  1  0  0  0  0
 53 35  2  0  0  0  0
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 54 37  2  0  0  0  0
 55 10  1  0  0  0  0
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 56 11  1  0  0  0  0
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 56 41  2  0  0  0  0
 57 12  1  0  0  0  0
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 58 45  1  0  0  0  0
 59 58  1  0  0  0  0
 60 59  1  0  0  0  0
 61 60  1  0  0  0  0
 62 46  2  0  0  0  0
 58 62  1  1  0  0  0
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 59 64  1  1  0  0  0
 60 65  1  6  0  0  0
 68 45  1  0  0  0  0
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 58 82  1  6  0  0  0
 59 83  1  6  0  0  0
 60 84  1  1  0  0  0
 61 85  1  6  0  0  0
M  END
> <DATABASE_ID>
M2MDB003490

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C61H100NO8P/c1-47(2)23-13-24-48(3)25-14-26-49(4)27-15-28-50(5)29-16-30-51(6)31-17-32-52(7)33-18-34-53(8)35-19-36-54(9)37-20-38-55(10)39-21-40-56(11)41-22-42-57(12)43-44-69-71(66,67)70-61-60(65)59(64)58(45-68-61)62-46-63/h23,25,27,29,31,33,35,37,39,41,43,46,58-61,64-65H,13-22,24,26,28,30,32,34,36,38,40,42,44-45H2,1-12H3,(H,62,63)(H,66,67)/b48-25+,49-27+,50-29-,51-31-,52-33-,53-35-,54-37-,55-39-,56-41-,57-43-/t58-,59-,60+,61-/m0/s1

> <INCHI_KEY>
KDTATMYQJZYGGT-CRHUQJHVSA-N

> <FORMULA>
C61H100NO8P

> <MOLECULAR_WEIGHT>
1006.4224

> <EXACT_MASS>
1005.718655693

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
116.20804476919045

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(3S,4S,5R,6S)-4,5-dihydroxy-6-{[hydroxy({[(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})phosphoryl]oxy}oxan-3-yl]carboximidic acid

> <ALOGPS_LOGP>
9.18

> <JCHEM_LOGP>
15.215309716147365

> <ALOGPS_LOGS>
-6.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.289518483374454

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4715882010137

> <JCHEM_PKA_STRONGEST_BASIC>
2.8214412046766224

> <JCHEM_POLAR_SURFACE_AREA>
138.04000000000002

> <JCHEM_REFRACTIVITY>
309.5928

> <JCHEM_ROTATABLE_BOND_COUNT>
36

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.51e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(3S,4S,5R,6S)-4,5-dihydroxy-6-({hydroxy[(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]oxyphosphoryl}oxy)oxan-3-yl]carboximidic acid

> <JCHEM_VEBER_RULE>
0

$$$$
