
  Mrv0541 08141218032D          

 54 54  0  0  0  0            999 V2000
   16.4049    3.8782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6750    0.9159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2953    0.6041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7340    2.7868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9239    2.9427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2741    3.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7045    5.1255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2446    5.7491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7847   -2.3582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6750   -1.2668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8649    3.2546    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.8649    1.0718    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.7552   -0.0196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838    2.3191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9745    4.3459    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0842    3.2546    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.4049   -0.4873    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.3248   -1.7346    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.9745    6.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0547   -0.9550    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.5948   -0.3314    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.0547    3.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5948    1.8514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4345    3.7223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3543    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6538    1.5395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1349    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9450    0.1363    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7847    4.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6243    3.8782    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0547   -3.1378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0252   -0.7991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1644    6.6846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5146    7.1523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2446   -0.7991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5146    2.7868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7847    2.0073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7045    2.9427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0336    1.8514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3036    3.2546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1644    2.3191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8142    1.8514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1349   -1.8905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3248    0.4482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5948    4.0341    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4049    1.6954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1137    3.0986    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1644    4.5018    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5441    2.6309    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2151   -0.6432    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5102   -1.8652    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3339   -1.3563    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1349    0.2923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
  8  7  1  0  0  0  0
 11  1  1  6  0  0  0
 12  2  1  1  0  0  0
 13  3  1  4  0  0  0
 14  5  1  0  0  0  0
 15  7  1  0  0  0  0
 16  6  1  0  0  0  0
 17 10  1  0  0  0  0
 18  9  1  6  0  0  0
 19  8  1  0  0  0  0
 20 18  1  0  0  0  0
 21 17  1  0  0  0  0
 21 20  1  0  0  0  0
 22 11  1  0  0  0  0
 23 12  1  0  0  0  0
 24 15  1  0  0  0  0
 25 14  1  0  0  0  0
 26 16  1  0  0  0  0
 27 14  1  0  0  0  0
 28 11  1  0  0  0  0
 28 23  2  0  0  0  0
 29 13  2  0  0  0  0
 17 29  1  1  0  0  0
 15 30  1  6  0  0  0
 30 22  2  0  0  0  0
 16 31  1  1  0  0  0
 31 24  2  0  0  0  0
 32  9  1  0  0  0  0
 33 13  1  0  0  0  0
 34 19  2  0  0  0  0
 35 19  1  0  0  0  0
 20 36  1  1  0  0  0
 22 37  1  4  0  0  0
 23 38  1  4  0  0  0
 24 39  1  4  0  0  0
 40 25  2  0  0  0  0
 41 25  1  0  0  0  0
 42 26  2  0  0  0  0
 43 26  1  0  0  0  0
 44 10  1  0  0  0  0
 44 18  1  0  0  0  0
 45 12  1  0  0  0  0
 21 45  1  6  0  0  0
 11 46  1  1  0  0  0
 12 47  1  6  0  0  0
 48 14  1  0  0  0  0
 15 49  1  6  0  0  0
 16 50  1  1  0  0  0
 17 51  1  6  0  0  0
 18 52  1  1  0  0  0
 20 53  1  6  0  0  0
 21 54  1  1  0  0  0
M  END
> <DATABASE_ID>
M2MDB001521

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C26H43N5O14/c1-11(28-23(38)12(2)45-21-17(29-13(3)33)10-44-18(9-32)20(21)36)22(37)30-15(7-8-19(34)35)24(39)31-16(26(42)43)6-4-5-14(27)25(40)41/h11-12,14-18,20-21,32,36H,4-10,27H2,1-3H3,(H,28,38)(H,29,33)(H,30,37)(H,31,39)(H,34,35)(H,40,41)(H,42,43)/t11-,12+,14?,15+,16-,17-,18+,20+,21+/m0/s1

> <INCHI_KEY>
KGVLFEPQSVUIRC-FYQNUYSYSA-N

> <FORMULA>
C26H43N5O14

> <MOLECULAR_WEIGHT>
649.6447

> <EXACT_MASS>
649.280651109

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
63.88857529885923

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6S)-2-amino-6-{[(2R)-4-carboxy-1-hydroxy-2-{[(2S)-1-hydroxy-2-{[(2R)-1-hydroxy-2-{[(2R,3S,4R,5S)-3-hydroxy-5-[(1-hydroxyethylidene)amino]-2-(hydroxymethyl)oxan-4-yl]oxy}propylidene]amino}propylidene]amino}butylidene]amino}heptanedioic acid

> <ALOGPS_LOGP>
-1.80

> <JCHEM_LOGP>
-3.698671349327341

> <ALOGPS_LOGS>
-3.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.4849642803651166

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7062631344122408

> <JCHEM_PKA_STRONGEST_BASIC>
9.53069861995026

> <JCHEM_POLAR_SURFACE_AREA>
327.2

> <JCHEM_REFRACTIVITY>
149.23600000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.26e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6S)-2-amino-6-{[(2R)-4-carboxy-1-hydroxy-2-{[(2S)-1-hydroxy-2-{[(2R)-1-hydroxy-2-{[(2R,3S,4R,5S)-3-hydroxy-5-[(1-hydroxyethylidene)amino]-2-(hydroxymethyl)oxan-4-yl]oxy}propylidene]amino}propylidene]amino}butylidene]amino}heptanedioic acid

> <JCHEM_VEBER_RULE>
0

$$$$
