
  Mrv0541 08141218152D          

 59 60  0  0  0  0            999 V2000
   14.9760   -0.5782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2460    2.3841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5963    4.0991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4654    2.3841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3051    0.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4949    0.3573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8452   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2756   -1.8255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8156   -2.4491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2756    6.9055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3557    5.6582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2460    4.5668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4359    0.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4359    2.2282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3262    3.3196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7355    3.1637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9548    0.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5456   -1.0459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6553    0.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9760    3.7873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0055    6.1260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8958    5.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5456   -3.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4654    4.5668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1954    5.9700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9253    5.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1659    3.6314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6258    4.2550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6258   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1659    1.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0055   -0.4223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9253    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2756    4.7228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2249    1.7605    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7060    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5161    3.1637    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   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
   13.0857    7.0614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   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
   12.5456    3.3196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7355   -3.3846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0857   -3.8523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6553    6.5937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1152    5.0346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0857    0.5132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   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
    6.6046    1.4486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8747    0.0454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7355    0.9809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3852    1.4486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7060    5.1905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8958    2.8518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5456    5.5023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8156    4.0991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
  9  8  1  0  0  0  0
 13  1  1  0  0  0  0
 14  2  1  0  0  0  0
 15  3  1  0  0  0  0
 16  4  1  0  0  0  0
 17  6  1  0  0  0  0
 18  8  1  0  0  0  0
 19  7  1  0  0  0  0
 20 12  2  0  0  0  0
 21 10  1  0  0  0  0
 22 11  1  0  0  0  0
 23  9  1  0  0  0  0
 25 21  1  0  0  0  0
 26 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 20  1  0  0  0  0
 28 22  1  0  0  0  0
 28 27  1  0  0  0  0
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 32 17  1  0  0  0  0
 33 19  1  0  0  0  0
 34 24  1  0  0  0  0
 35 17  1  0  0  0  0
 36 13  1  4  0  0  0
 36 30  2  0  0  0  0
 37 15  2  0  0  0  0
 37 20  1  4  0  0  0
 38 16  2  0  0  0  0
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 51 31  1  0  0  0  0
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 53 32  1  0  0  0  0
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 59 34  1  0  0  0  0
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

$$$$
