
  Mrv0541 08141218152D          

 80 82  0  0  0  0            999 V2000
    3.3615   -4.9327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0143   -2.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7775   -1.3607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9114    1.8571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5828   -3.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7261   -2.7945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5511   -2.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3129   -3.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2483   -5.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8351   -6.3641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3184    1.9193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7400   -1.2658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0983    1.9964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7579    1.5012    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6113   -0.9304    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6588    2.4145    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.1275   -1.3591    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5997   -4.2194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2497   -4.2210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2525   -1.3632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7893   -2.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6396   -0.9304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2306    0.8667    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.3311   -1.7064    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0115   -4.9343    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0747   -4.2219    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3729    3.1883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9992    2.9097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0775   -1.3640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2025   -1.3680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2011   -2.7970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1197   -1.6427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5393   -2.0740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4175    1.0061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4999   -0.1173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5165    0.0928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1865   -4.9335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4275   -1.3624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1893   -2.0756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3761   -2.7962    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9011   -2.7937    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6615   -4.9359    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5983    2.4094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8706    0.2456    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0363    2.2778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8279   -1.7265    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9424    2.8235    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2838    2.4223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6326    0.2022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7165   -2.0744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0368   -0.3671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0438    0.7274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0  0  0  0
  8  6  1  0  0  0  0
 10  9  1  0  0  0  0
 13  1  1  0  0  0  0
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 37 80  1  1  0  0  0
M  END
> <DATABASE_ID>
M2MDB001657

> <DATABASE_NAME>
M2MDB

> <SMILES>
[H]C(N)(CCCC([H])(N=C(O)C([H])(CCC(O)=O)N=C(O)C([H])(C)N=C(O)C([H])(C)O[C@@]1([H])C([H])(O[C@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])N=C(C)O)C2([H])COC([H])(O2)[C@]1([H])N=C(C)O)C(O)=NC([H])(C)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C37H59N7O20/c1-13(30(52)43-20(9-10-23(48)49)33(55)44-19(8-6-7-18(38)35(58)59)32(54)40-14(2)34(56)57)39-31(53)15(3)61-29-25(42-17(5)47)36-60-12-22(63-36)28(29)64-37-24(41-16(4)46)27(51)26(50)21(11-45)62-37/h13-15,18-22,24-29,36-37,45,50-51H,6-12,38H2,1-5H3,(H,39,53)(H,40,54)(H,41,46)(H,42,47)(H,43,52)(H,44,55)(H,48,49)(H,56,57)(H,58,59)/t13?,14?,15?,18?,19?,20?,21-,22?,24-,25-,26-,27-,28?,29-,36?,37+/m1/s1

> <INCHI_KEY>
ZTOWCORYLXDAAW-JOUWMGDHSA-N

> <FORMULA>
C37H59N7O20

> <MOLECULAR_WEIGHT>
921.8993

> <EXACT_MASS>
921.381487363

> <JCHEM_ACCEPTOR_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
88.32130430265222

> <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-{[(3R,4R)-2-{[(2S,3R,4R,5S,6R)-4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(1-hydroxyethylidene)amino]-6,8-dioxabicyclo[3.2.1]octan-3-yl]oxy}-1-hydroxypropylidene)amino]-1-hydroxypropylidene}amino)-1-hydroxybutylidene]amino}-6-[(1-carboxyethyl)-C-hydroxycarbonimidoyl]hexanoic acid

> <ALOGPS_LOGP>
-1.32

> <JCHEM_LOGP>
-1.4514306490000006

> <ALOGPS_LOGS>
-3.53

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.7402062524170767

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2730448510592836

> <JCHEM_POLAR_SURFACE_AREA>
440.3000000000001

> <JCHEM_REFRACTIVITY>
208.61120000000017

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.73e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-6-{[4-carboxy-2-({2-[(2-{[(3R,4R)-2-{[(2S,3R,4R,5S,6R)-4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(1-hydroxyethylidene)amino]-6,8-dioxabicyclo[3.2.1]octan-3-yl]oxy}-1-hydroxypropylidene)amino]-1-hydroxypropylidene}amino)-1-hydroxybutylidene]amino}-6-[(1-carboxyethyl)-C-hydroxycarbonimidoyl]hexanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
