Mrv0541 02231219202D          

 36 37  0  0  1  0            999 V2000
   14.0476   -7.8807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0476   -8.7053    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.7608   -9.1176    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.4727   -8.7053    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.4727   -7.8807    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.7608   -7.4698    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3330   -9.1176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6184   -8.7053    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.6184   -7.8807    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.9037   -7.4684    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1891   -7.8807    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1891   -8.7053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9037   -9.1176    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.7608   -6.6453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1873   -7.4684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1873   -9.1176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7608   -9.9421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3330   -7.4684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9037   -6.6438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4745   -7.4684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7598   -7.8807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9037   -9.9421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1891  -10.3544    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1891  -11.1790    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4745  -11.5912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9037  -11.5912    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4745   -9.9421    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7598  -10.3544    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4745   -9.1176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0452   -9.9421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7598  -11.1790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3307  -10.3544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4745  -12.4158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6184  -12.8280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9037  -12.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1891  -12.8280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  6  0  0  0
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 13  1  0  0  0  0
  6 14  1  1  0  0  0
  5 15  1  1  0  0  0
  4 16  1  1  0  0  0
  3 17  1  6  0  0  0
  9 18  1  6  0  0  0
 10 19  1  6  0  0  0
 11 20  1  6  0  0  0
 20 21  1  0  0  0  0
 13 22  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  1  6  0  0  0
 24 25  1  0  0  0  0
 24 26  1  1  0  0  0
 23 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  6  0  0  0
 28 30  1  0  0  0  0
 28 31  1  6  0  0  0
 30 32  1  0  0  0  0
 25 33  2  0  0  0  0
 26 35  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0002060

> <DATABASE_NAME>
bmdb

> <SMILES>
C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@@H]([C@@H](O)[C@H](O)CO)[C@@H](NC(C)=O)C=O)[C@@H](O)[C@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C20H35NO15/c1-6-11(27)14(30)16(32)19(33-6)36-18-15(31)13(29)10(5-24)34-20(18)35-17(12(28)9(26)4-23)8(3-22)21-7(2)25/h3,6,8-20,23-24,26-32H,4-5H2,1-2H3,(H,21,25)/t6-,8-,9+,10+,11+,12-,13-,14+,15-,16-,17+,18+,19-,20-/m0/s1

> <INCHI_KEY>
SJHVKKOMMHUSLU-BKFPXMEMSA-N

> <FORMULA>
C20H35NO15

> <MOLECULAR_WEIGHT>
529.4896

> <EXACT_MASS>
529.200669455

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
49.299733957926094

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(2R,3R,4S,5R)-3-{[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-4,5,6-trihydroxy-1-oxohexan-2-yl]acetamide

> <ALOGPS_LOGP>
-2.25

> <JCHEM_LOGP>
-6.351157081333333

> <ALOGPS_LOGS>
-0.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.13961185835505

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.359786123660587

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6121826294395536

> <JCHEM_POLAR_SURFACE_AREA>
265.15999999999997

> <JCHEM_REFRACTIVITY>
111.7298

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.16e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(2R,3R,4S,5R)-3-{[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-4,5,6-trihydroxy-1-oxohexan-2-yl]acetamide

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0002060

> <GENERIC_NAME>
O-6-deoxy-a-L-galactopyranosyl-(1->2)-O-b-D-galactopyranosyl-(1->3)-2-(acetylamino)-2-deoxy-D-Galactose

$$$$