Mrv0541 02231219262D          

 35 37  0  0  1  0            999 V2000
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   12.6990  -12.3499    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.4132  -12.7627    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.1260  -12.3499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1260  -11.5242    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.4132  -11.1127    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.8417  -11.1114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5572  -11.5242    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.5572  -12.3499    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.2714  -12.7627    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9842  -12.3499    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9842  -11.5242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2714  -11.1127    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.4132  -10.2871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9847  -11.1114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9833  -12.7627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4132  -13.5884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8417  -12.7627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2714  -13.5884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6999  -12.7627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8786  -13.3871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2714  -10.2871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9870   -9.8742    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.7026  -10.2871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4168   -9.8742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4168   -9.0499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7026   -8.6385    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9870   -9.0499    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.2728   -8.6371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7026   -7.8128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9870   -7.3999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7026  -11.1127    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1324  -11.1127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4182  -11.5256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4182  -12.3512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1 15  1  1  0  0  0
  2 16  1  1  0  0  0
  3 17  1  1  0  0  0
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 23 22  1  1  0  0  0
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 27 28  1  0  0  0  0
 23 28  1  0  0  0  0
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 27 30  1  1  0  0  0
 30 31  1  0  0  0  0
 24 32  1  0  0  0  0
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 34 35  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0002235

> <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]2[C@H](O)[C@@H](CO)OC=C2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C20H33NO14/c1-6-11(25)14(28)16(30)19(32-6)35-18-15(29)12(26)10(4-23)33-20(18)34-17-8(21-7(2)24)5-31-9(3-22)13(17)27/h5-6,9-20,22-23,25-30H,3-4H2,1-2H3,(H,21,24)/t6-,9+,10+,11+,12-,13+,14+,15-,16-,17+,18+,19-,20-/m0/s1

> <INCHI_KEY>
UGHZPGYGEJKBOY-LMHWPNOYSA-N

> <FORMULA>
C20H33NO14

> <MOLECULAR_WEIGHT>
511.4743

> <EXACT_MASS>
511.190104769

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
48.54655179896759

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(2R,3S,4R)-4-{[(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}-3-hydroxy-2-(hydroxymethyl)-3,4-dihydro-2H-pyran-5-yl]acetamide

> <ALOGPS_LOGP>
-2.05

> <JCHEM_LOGP>
-5.621282616

> <ALOGPS_LOGS>
-0.57

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.533565008717293

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.024101718939512

> <JCHEM_PKA_STRONGEST_BASIC>
-2.986231581116763

> <JCHEM_POLAR_SURFACE_AREA>
237.08999999999995

> <JCHEM_REFRACTIVITY>
110.0556

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.37e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(4R,5S,6R)-4-{[(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}-5-hydroxy-6-(hydroxymethyl)-5,6-dihydro-4H-pyran-3-yl]acetamide

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0002235

> <GENERIC_NAME>
O-6-deoxy-a-L-galactopyranosyl-(1->2)-O-b-D-galactopyranosyl-(1->3)-2-(acetylamino)-1,5-anhydro-2-deoxy-D-arabino-Hex-1-enitol

$$$$