Mrv0541 02231219552D          

 34 36  0  0  1  0            999 V2000
   25.8164   -9.1253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.8164  -12.4253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.9599  -10.3628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.9599  -11.1878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.3888   -8.7128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.6743  -14.0754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.6743   -7.4752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.3874   -9.9503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.2453   -6.6502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.8164  -14.0754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.5309  -11.1878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.9599  -12.8378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.2453   -9.1253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.3874  -11.6003    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.8164   -7.4752    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.2453  -14.9004    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.2453   -9.9503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2453  -11.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6743   -9.1253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8164  -11.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5309   -8.7128    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   27.9599  -13.6629    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   26.5309  -10.3628    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   27.2453  -12.4253    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   27.9599   -8.7128    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   25.8164   -9.9503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5309  -12.8378    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   27.9599   -7.8877    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   25.1019  -10.3628    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   27.2453   -7.4752    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   26.5309  -13.6629    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   25.1019  -11.1878    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   26.5309   -7.8877    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   27.2453  -14.0754    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 21  1  1  1  0  0  0
  1 26  1  0  0  0  0
  2 20  1  0  0  0  0
 27  2  1  6  0  0  0
  3 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5 19  1  0  0  0  0
 22  6  1  1  0  0  0
 28  7  1  6  0  0  0
 29  8  1  1  0  0  0
 30  9  1  1  0  0  0
 31 10  1  1  0  0  0
 11 20  1  0  0  0  0
 11 23  1  0  0  0  0
 12 22  1  0  0  0  0
 12 24  1  0  0  0  0
 13 21  1  0  0  0  0
 13 25  1  0  0  0  0
 32 14  1  6  0  0  0
 33 15  1  6  0  0  0
 34 16  1  6  0  0  0
 23 17  1  1  0  0  0
 24 18  1  1  0  0  0
 25 19  1  1  0  0  0
 20 32  1  0  0  0  0
 21 33  1  0  0  0  0
 22 34  1  0  0  0  0
 23 26  1  0  0  0  0
 24 27  1  0  0  0  0
 25 28  1  0  0  0  0
 26 29  1  0  0  0  0
 27 31  1  0  0  0  0
 28 30  1  0  0  0  0
 29 32  1  0  0  0  0
 30 33  1  0  0  0  0
 31 34  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0004270

> <DATABASE_NAME>
bmdb

> <SMILES>
N[C@H]1[C@H](O)O[C@H](CO)[C@@H](OC2O[C@H](CO)C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N)[C@H](O)[C@H]2N)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C18H35N3O13/c19-7-12(27)14(5(2-23)30-16(7)29)33-18-9(21)13(28)15(6(3-24)32-18)34-17-8(20)11(26)10(25)4(1-22)31-17/h4-18,22-29H,1-3,19-21H2/t4-,5-,6-,7-,8-,9-,10-,11-,12-,13-,14-,15?,16-,17+,18?/m1/s1

> <INCHI_KEY>
RQFQJYYMBWVMQG-KAPKVSAKSA-N

> <FORMULA>
C18H35N3O13

> <MOLECULAR_WEIGHT>
501.4828

> <EXACT_MASS>
501.216988221

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
48.416793379144636

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4R,5S,6R)-3-amino-5-{[(3R,4R,6R)-3-amino-5-{[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-(hydroxymethyl)oxane-2,4-diol

> <ALOGPS_LOGP>
-3.03

> <JCHEM_LOGP>
-6.794855899333335

> <ALOGPS_LOGS>
-0.34

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
3

> <JCHEM_PKA>
12.732558023282717

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.7099647552811

> <JCHEM_PKA_STRONGEST_BASIC>
8.866550974871195

> <JCHEM_POLAR_SURFACE_AREA>
286.04999999999995

> <JCHEM_REFRACTIVITY>
105.72249999999991

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.29e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
D-glucosaminide

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0004270

> <GENERIC_NAME>
D-Glucosaminide

> <SYNONYMS>
4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxa; n-2-yl]oxy-6-(hydroxymethyl)oxane-2,4-diol

$$$$