Mrv0541 08141218152D          

 59 60  0  0  0  0            999 V2000
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   12.2756    4.7228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.7060    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1954    3.7873    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3557   -0.8900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1954   -0.5782    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   13.6258    6.4378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8663    2.6959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.0857   -3.8523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3557    1.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2756    0.3573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
M2MDB001658

> <DATABASE_NAME>
M2MDB

> <SMILES>
CC(OC1C(OC2OC(CO)C(O)C(O)C2N=C(C)O)C(CO)OC=C1N=C(C)O)C(O)=NC(C)C(O)=NC(CCC(O)=O)C(O)=NC(CCCC(N)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C34H54N6O19/c1-13(29(49)39-18(8-9-23(45)46)31(51)40-19(33(54)55)7-5-6-17(35)32(52)53)36-30(50)14(2)57-27-20(37-15(3)43)12-56-22(11-42)28(27)59-34-24(38-16(4)44)26(48)25(47)21(10-41)58-34/h12-14,17-19,21-22,24-28,34,41-42,47-48H,5-11,35H2,1-4H3,(H,36,50)(H,37,43)(H,38,44)(H,39,49)(H,40,51)(H,45,46)(H,52,53)(H,54,55)

> <INCHI_KEY>
ZWZMFRJKRXDGBE-UHFFFAOYSA-N

> <FORMULA>
C34H54N6O19

> <MOLECULAR_WEIGHT>
850.8214

> <EXACT_MASS>
850.344373576

> <JCHEM_ACCEPTOR_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
82.91109912437385

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-6-{[4-carboxy-2-({2-[(2-{[3-({4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl}oxy)-5-[(1-hydroxyethylidene)amino]-2-(hydroxymethyl)-3,4-dihydro-2H-pyran-4-yl]oxy}-1-hydroxypropylidene)amino]-1-hydroxypropylidene}amino)-1-hydroxybutylidene]amino}heptanedioic acid

> <ALOGPS_LOGP>
-1.59

> <JCHEM_LOGP>
-2.8021662306666677

> <ALOGPS_LOGS>
-3.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.761508843425881

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2332558620588396

> <JCHEM_POLAR_SURFACE_AREA>
418.7100000000001

> <JCHEM_REFRACTIVITY>
194.0502000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.97e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-6-{[4-carboxy-2-({2-[(2-{[3-({4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl}oxy)-5-[(1-hydroxyethylidene)amino]-2-(hydroxymethyl)-3,4-dihydro-2H-pyran-4-yl]oxy}-1-hydroxypropylidene)amino]-1-hydroxypropylidene}amino)-1-hydroxybutylidene]amino}heptanedioic acid

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB21250

> <GENERIC_NAME>
N-Acetyl-D-glucosamine(anhydrous)N-Acetylmuramyl-tripeptide

$$$$