Mrv0541 02231220442D          

 34 35  0  0  1  0            999 V2000
   16.4608   -5.6555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1753   -7.7179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8896   -5.6555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4608   -8.9555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0318   -6.4805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8896   -3.1804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3186   -4.0055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6042   -6.8929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0331   -5.2430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8896  -10.6054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8896   -8.1304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3186   -8.9555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1753  -11.8430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0318   -8.1304    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4608   -4.0055    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7463  -10.1929    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4608   -6.4805    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7463   -6.8929    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7463   -7.7179    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.1753   -6.8929    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.4608   -8.1304    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.1753   -5.2430    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.1753   -4.4180    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.8896   -4.0055    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.6042   -4.4180    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.6042   -5.2430    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.8896   -6.4805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1753   -9.3680    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.3186   -5.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1753  -10.1929    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.8896   -8.9555    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.4608  -10.6054    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.6042   -9.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4608  -11.4304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 17  1  1  6  0  0  0
 22  1  1  1  0  0  0
  2 20  1  0  0  0  0
  2 21  1  0  0  0  0
  3 22  1  0  0  0  0
  3 26  1  0  0  0  0
 21  4  1  1  0  0  0
 28  4  1  6  0  0  0
 18  5  1  1  0  0  0
 24  6  1  1  0  0  0
 25  7  1  6  0  0  0
  8 27  1  0  0  0  0
  9 29  1  0  0  0  0
 30 10  1  6  0  0  0
 31 11  1  6  0  0  0
 12 33  1  0  0  0  0
 13 34  2  0  0  0  0
 19 14  1  6  0  0  0
 23 15  1  6  0  0  0
 32 16  1  6  0  0  0
 17 18  1  0  0  0  0
 17 20  1  0  0  0  0
 18 19  1  0  0  0  0
 19 21  1  0  0  0  0
 20 27  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 29  1  1  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0006578

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H35N3O13/c19-5(1-22)11(27)15(6(26)2-23)33-18-10(21)14(30)16(8(4-25)32-18)34-17-9(20)13(29)12(28)7(3-24)31-17/h1,5-18,23-30H,2-4,19-21H2/t5-,6+,7+,8+,9+,10+,11+,12+,13+,14+,15+,16+,17-,18-/m0/s1

> <INCHI_KEY>
HBAVVSYNWHLVDB-UDAFUQIYSA-N

> <FORMULA>
C18H35N3O13

> <MOLECULAR_WEIGHT>
501.4828

> <EXACT_MASS>
501.216988221

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
47.26555507992234

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4S,5R)-2-amino-4-{[(2S,3R,4R,5S,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}-3,5,6-trihydroxyhexanal

> <ALOGPS_LOGP>
-3.00

> <JCHEM_LOGP>
-7.430677244333333

> <ALOGPS_LOGS>
-0.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
3

> <JCHEM_PKA>
12.963405077989705

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.571396410100373

> <JCHEM_PKA_STRONGEST_BASIC>
8.499663697581944

> <JCHEM_POLAR_SURFACE_AREA>
293.89

> <JCHEM_REFRACTIVITY>
107.14469999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.44e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
chitotrisaccharide

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0006578

> <GENERIC_NAME>
Chitotriose

> <SYNONYMS>
Chitotriose; O-2-amino-2-deoxy-beta-D-glucopyranosyl-(1->4)-O-2-amino-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-amino-2-deoxy-D-Glucose; O-2-amino-2-deoxy-beta-delta-glucopyranosyl-(1->4)-O-2-amino-2-deoxy-beta-delta-glucopyranosyl-(1->4)-2-amino-2-deoxy-delta-Glucose

$$$$