44397757
  -OEChem-05201309382D

 39 41  0     1  0  0  0  0  0999 V2000
    5.1350   -1.3802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.8802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.8802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.8802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.3802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.1198    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4600    0.7076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7690    1.6586    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.3802    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4030   -1.3802    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2690   -2.8802    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1350   -2.3802    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2690   -0.8802    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0010   -2.8802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0780    0.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7690    1.6586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3568    2.4676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3513    2.3631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    3.3812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9391    3.1721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5378    4.1902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5323    4.0857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.0002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.6902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -3.1902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -0.5702    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -2.0702    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025   -3.3552    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996   -3.3552    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -3.5002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.1902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -4.1902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6677    0.5160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040   -2.6902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6035    1.7967    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3334    3.4460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5557    3.1073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2856    4.7566    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8968    4.5873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2  9  1  0  0  0  0
  2 30  1  0  0  0  0
  3 10  1  0  0  0  0
  3 31  1  0  0  0  0
  4 11  1  0  0  0  0
  4 32  1  0  0  0  0
  5 14  1  0  0  0  0
  5 34  1  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  2  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 23  1  0  0  0  0
 10 13  1  0  0  0  0
 10 24  1  0  0  0  0
 11 12  1  0  0  0  0
 11 25  1  0  0  0  0
 12 14  1  0  0  0  0
 12 27  1  0  0  0  0
 13 26  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 16  2  0  0  0  0
 15 33  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 35  1  0  0  0  0
 19 21  2  0  0  0  0
 19 36  1  0  0  0  0
 20 22  2  0  0  0  0
 20 37  1  0  0  0  0
 21 22  1  0  0  0  0
 21 38  1  0  0  0  0
 22 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44397757

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
368

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzOAAAAAAAAAAAAAAAAAAAAWAAAAA0QAAAAAAAAAABwAAAHgAICAAADBzhngY8gJIIBgCiAzRnRACCBAQxkgAY2CA4dJgLcKLAkRGeYABngADbyAfw8IYOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(hydroxymethyl)-6-(4-phenyltriazol-1-yl)tetrahydropyran-3,4,5-triol

> <PUBCHEM_IUPAC_CAS_NAME>
2-(hydroxymethyl)-6-(4-phenyl-1-triazolyl)oxane-3,4,5-triol

> <PUBCHEM_IUPAC_NAME>
2-(hydroxymethyl)-6-(4-phenyltriazol-1-yl)oxane-3,4,5-triol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(hydroxymethyl)-6-(4-phenyl-1,2,3-triazol-1-yl)oxane-3,4,5-triol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-methylol-6-(4-phenyltriazol-1-yl)tetrahydropyran-3,4,5-triol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H17N3O5/c18-7-10-11(19)12(20)13(21)14(22-10)17-6-9(15-16-17)8-4-2-1-3-5-8/h1-6,10-14,18-21H,7H2

> <PUBCHEM_IUPAC_INCHIKEY>
SLCZDPXCZLKLKY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-0.9

> <PUBCHEM_EXACT_MASS>
307.116821

> <PUBCHEM_MOLECULAR_FORMULA>
C14H17N3O5

> <PUBCHEM_MOLECULAR_WEIGHT>
307.30188

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)C2=CN(N=N2)C3C(C(C(C(O3)CO)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)C2=CN(N=N2)C3C(C(C(C(O3)CO)O)O)O

> <PUBCHEM_CACTVS_TPSA>
121

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
307.116821

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
5

> <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_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  14  3
15  16  8
17  18  8
17  19  8
18  20  8
19  21  8
9  2  3
20  22  8
21  22  8
10  3  3
11  4  3
13  6  3
6  15  8
6  7  8
7  8  8
8  16  8

$$$$