
  Mrv0541 08131209342D          

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 94127  1  6  0  0  0
129118  1  0  0  0  0
129119  2  0  0  0  0
129122  1  0  0  0  0
129128  1  0  0  0  0
130120  1  0  0  0  0
130121  2  0  0  0  0
130127  1  0  0  0  0
130128  1  0  0  0  0
131 33  1  0  0  0  0
132 35  1  0  0  0  0
133 37  1  0  0  0  0
134 39  1  0  0  0  0
135 41  1  0  0  0  0
136 43  1  0  0  0  0
137 45  1  0  0  0  0
138 47  1  0  0  0  0
139 49  1  0  0  0  0
140 54  1  0  0  0  0
 70141  1  6  0  0  0
 71142  1  1  0  0  0
 72143  1  1  0  0  0
144 73  1  0  0  0  0
 76145  1  6  0  0  0
146 77  1  0  0  0  0
 78147  1  6  0  0  0
 79148  1  6  0  0  0
 81149  1  1  0  0  0
 82150  1  1  0  0  0
 83151  1  1  0  0  0
 84152  1  6  0  0  0
 85153  1  1  0  0  0
 86154  1  6  0  0  0
 93155  1  6  0  0  0
 94156  1  1  0  0  0
M  END
> <DATABASE_ID>
M2MDB001060

> <DATABASE_NAME>
M2MDB

> <SMILES>
NCCCC[C@]([H])(N=C(O)CCC([H])(N=C(O)[C@@](C)([H])N=C(O)C(C)([H])O[C@@]1([H])[C@]([H])(O[C@]2([H])O[C@]([H])(CO)[C@](O)([H])[C@@](O)([H])[C@@]2([H])N=C(C)O)[C@@]([H])(CO)O[C@]([H])(OP(O)(=O)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@]1([H])N=C(C)O)C(=O)O)C(O)=N[C@@](C)([H])C(O)=N[C@@](C)([H])C(=O)O

> <INCHI_IDENTIFIER>
InChI=1S/C94H156N8O26P2/c1-59(2)31-21-32-60(3)33-22-34-61(4)35-23-36-62(5)37-24-38-63(6)39-25-40-64(7)41-26-42-65(8)43-27-44-66(9)45-28-46-67(10)47-29-48-68(11)49-30-50-69(12)54-56-122-129(118,119)128-130(120,121)127-94-82(100-75(18)106)86(85(79(58-104)125-94)126-93-81(99-74(17)105)84(109)83(108)78(57-103)124-93)123-73(16)89(112)96-71(14)88(111)102-77(92(116)117)52-53-80(107)101-76(51-19-20-55-95)90(113)97-70(13)87(110)98-72(15)91(114)115/h31,33,35,37,39,41,43,45,47,49,54,70-73,76-79,81-86,93-94,103-104,108-109H,19-30,32,34,36,38,40,42,44,46,48,50-53,55-58,95H2,1-18H3,(H,96,112)(H,97,113)(H,98,110)(H,99,105)(H,100,106)(H,101,107)(H,102,111)(H,114,115)(H,116,117)(H,118,119)(H,120,121)/b60-33+,61-35+,62-37+,63-39+,64-41+,65-43+,66-45+,67-47+,68-49+,69-54+/t70-,71+,72-,73?,76+,77?,78-,79-,81-,82-,83-,84-,85-,86-,93+,94-/m1/s1

> <INCHI_KEY>
ULXTYUPMJXVUHQ-ONIGEKDKSA-N

> <FORMULA>
C94H156N8O26P2

> <MOLECULAR_WEIGHT>
1876.23

> <EXACT_MASS>
1875.060600228

> <JCHEM_ACCEPTOR_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
207.1667472046629

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
16

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-{[(1S)-5-amino-1-{[(1R)-1-{[(1R)-1-carboxyethyl]-C-hydroxycarbonimidoyl}ethyl]-C-hydroxycarbonimidoyl}pentyl]-C-hydroxycarbonimidoyl}-2-{[(2S)-2-[(2-{[(2R,3S,4R,5R,6R)-3-{[(2S,3R,4R,5S,6R)-4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl]oxy}-6-{[hydroxy({[hydroxy({[(2E,6E,10E,14E,18E,22E,26E,30E,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})phosphoryl]oxy}-5-[(1-hydroxyethylidene)amino]-2-(hydroxymethyl)oxan-4-yl]oxy}-1-hydroxypropylidene)amino]-1-hydroxypropylidene]amino}butanoic acid

> <ALOGPS_LOGP>
3.45

> <JCHEM_LOGP>
14.523597526297516

> <ALOGPS_LOGS>
-5.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
2.7907810903335086

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7079945437998152

> <JCHEM_PKA_STRONGEST_BASIC>
10.205495825131385

> <JCHEM_POLAR_SURFACE_AREA>
548.8800000000001

> <JCHEM_REFRACTIVITY>
507.4827999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
63

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.27e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{[(1S)-5-amino-1-{[(1R)-1-{[(1R)-1-carboxyethyl]-C-hydroxycarbonimidoyl}ethyl]-C-hydroxycarbonimidoyl}pentyl]-C-hydroxycarbonimidoyl}-2-{[(2S)-2-[(2-{[(2R,3S,4R,5R,6R)-3-{[(2S,3R,4R,5S,6R)-4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl]oxy}-6-{[hydroxy({hydroxy[(2E,6E,10E,14E,18E,22E,26E,30E,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)phosphoryl]oxy}-5-[(1-hydroxyethylidene)amino]-2-(hydroxymethyl)oxan-4-yl]oxy}-1-hydroxypropylidene)amino]-1-hydroxypropylidene]amino}butanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
