 
  Mrv0541 07191210222D          
 
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M  STY  1   1 MUL
M  SCN  1   1 HT 
M  SAL   1 15  66  67  68  69  70  96  97  98  99 100 101 102 103 104 105
M  SAL   1 15 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120
M  SAL   1 10 121 122 123 124 125 126 127 128 129 130
M  SPA   1  5  66  67  68  69  70
M  SDI   1  4   26.3175  -10.6012   26.3175   -7.5075
M  SDI   1  4   28.0912   -7.5075   28.0912  -10.6012
M  SBL   1  2 131 130
M  SMT   1 8
M  END
> <DATABASE_ID>
M2MDB003414

> <DATABASE_NAME>
M2MDB

> <SMILES>
NCCCC[C@H](NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](CO)O[C@H](OP(O)(=O)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]1NC(C)=O)C(O)=O)C(=O)N[C@H](C)C(=O)N[C@H](C)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-OVTFQNCVSA-N

> <FORMULA>
C94H156N8O26P2

> <MOLECULAR_WEIGHT>
1876.23

> <EXACT_MASS>
1875.060600228

> <JCHEM_ACCEPTOR_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
202.75016267800743

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
16

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-4-{[(1S)-5-amino-1-{[(1R)-1-{[(1R)-1-carboxyethyl]carbamoyl}ethyl]carbamoyl}pentyl]carbamoyl}-2-[(2S)-2-[(2R)-2-{[(2R,3R,4R,5S,6R)-3-acetamido-5-{[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-{[hydroxy({[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})phosphoryl]oxy}-6-(hydroxymethyl)oxan-4-yl]oxy}propanamido]propanamido]butanoic acid

> <ALOGPS_LOGP>
3.23

> <JCHEM_LOGP>
8.789185681566261

> <ALOGPS_LOGS>
-5.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.8132661284105995

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7123654079365638

> <JCHEM_PKA_STRONGEST_BASIC>
10.193721582410607

> <JCHEM_POLAR_SURFACE_AREA>
524.4499999999999

> <JCHEM_REFRACTIVITY>
503.83089999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
63

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.10e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lipid II

> <JCHEM_VEBER_RULE>
0

$$$$
