18897
  -OEChem-02210611042D

 25 25  0     1  0  0  0  0  0999 V2000
    4.2690   -0.5950    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4030   -0.0950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1350   -0.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.9050    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.5369   -0.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.9050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1350   -2.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.4050    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.5369    1.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.4050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -0.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6584   -1.4873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569   -2.1776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    1.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    1.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    2.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    2.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 13  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  2 14  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  1  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 12  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
18897

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQA4YsAAAAAAAAAAAAAAAAAAAAAAACQAAAAAAAAAAAAAHgAAAAAIEADxPAgACAAHgAAGQAAAAAAAAAAAAAAAAAAAgAAAEBMAAACAAAIHAEADAAcAEA1w8AEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S,5R)-3-amino-6-(hydroxymethyl)tetrahydropyran-2,4,5-triol

> <PUBCHEM_IUPAC_CAS_NAME>
(2S,5R)-3-amino-6-(hydroxymethyl)tetrahydropyran-2,4,5-triol

> <PUBCHEM_IUPAC_NAME>
(2S,5R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S,5R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S,5R)-3-amino-6-methylol-tetrahydropyran-2,4,5-triol

> <PUBCHEM_NIST_INCHI>
InChI=1/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2u,3u,4-,5u,6-/m0/s1

> <PUBCHEM_CACTVS_XLOGP>
-3.049

> <PUBCHEM_OPENEYE_MF>
C6H13NO5

> <PUBCHEM_OPENEYE_MW>
179.171

> <PUBCHEM_OPENEYE_CAN_SMILES>
C(C1C(C(C(C(O1)O)N)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C(C1[C@@H](C(C([C@H](O1)O)N)O)O)O

> <PUBCHEM_CACTVS_TPSA>
116.17

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_SUBSTANCE_ID>
161872

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
ChemIDplus

> <PUBCHEM_EXT_DATASOURCE_REGID>
003416248

> <PUBCHEM_SUBSTANCE_SYNONYM>
2-Amino-2-deoxy-D-glucose
2-Amino-2-deoxy-beta-D-glucopyranose
2-Amino-2-deoxyglucose
2351-15-7
3416-24-8
4-04-00-02017 (Beilstein Handbook Reference)
58-87-7
58267-75-7
BRN 1724602
Chitosamine
D-Glucosamine
D-Glucose, 2-amino-2-deoxy-
EINECS 222-311-2
GLUCOSAMINE
Glucosamina [INN-Spanish]
Glucosamine [USAN:INN]
Glucosaminum [INN-Latin]

> <PUBCHEM_GENERIC_REGISTRY_NAME>
2351-15-7
3416-24-8
58-87-7
58267-75-7

> <PUBCHEM_XREF_EXT_ID>
003416248

> <PUBCHEM_EXT_DATASOURCE_URL>
http://chem.sis.nlm.nih.gov/chemidplus/

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://chem.sis.nlm.nih.gov/chemidplus/direct.jsp?result=advanced&regno=003416248

> <PUBCHEM_CID_ASSOCIATIONS>
18897  1

> <PUBCHEM_BONDANNOTATIONS>
1  4  3
2  6  6
5  10  3
7  11  5
9  12  3

$$$$