439924
  -OEChem-04292400252D

 33 34  0     1  0  0  0  0  0999 V2000
    3.7891   -1.2857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3582   -0.9766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6859   -3.0457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5158   -2.9412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.8021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.3021    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.8660    3.3021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4071   -1.2857    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0981   -2.2367    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5981   -0.6979    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0981   -2.2367    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5103   -3.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.3021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.3021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5041   -0.6733    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7104   -2.1397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1505   -0.4164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4857   -2.1397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3394   -3.6417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0675   -3.3175    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8189   -1.3915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4337   -3.6121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.4921    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.4921    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.1121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1513   -3.4428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.9221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    3.6121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    3.6121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  8  2  1  6  0  0  0
  2 25  1  0  0  0  0
  9  3  1  6  0  0  0
  3 26  1  0  0  0  0
  4 12  1  0  0  0  0
  4 30  1  0  0  0  0
  5 18  2  0  0  0  0
 10  6  1  1  0  0  0
  6 13  1  0  0  0  0
  6 14  2  0  0  0  0
  7 18  1  0  0  0  0
  7 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 19  1  0  0  0  0
  9 11  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 12  1  1  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 15  2  0  0  0  0
 13 27  1  0  0  0  0
 14 16  1  0  0  0  0
 14 28  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  2  0  0  0  0
 16 29  1  0  0  0  0
 17 31  1  0  0  0  0
M  CHG  1   6   1
M  END
> <PUBCHEM_COMPOUND_CID>
439924

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
314

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzOAAAAAAAAAAAAAAAAAAAASAAAAAsAAAAAAAAAAABgAAAHgAQCAAADBThmgY8gJNMFgCoAjF3VACCgCA1AiAI2CE4ZNgLMPrA1ZGOYYhngADbycb4MQIMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyridin-1-ium-3-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-3-pyridin-1-iumcarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[(2<I>R</I>,3<I>R</I>,4<I>S</I>,5<I>R</I>)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxamide

> <PUBCHEM_IUPAC_NAME>
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[(2R,3R,4S,5R)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]pyridin-1-ium-3-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methylol-tetrahydrofuran-2-yl]pyridin-1-ium-3-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H14N2O5/c12-10(17)6-2-1-3-13(4-6)11-9(16)8(15)7(5-14)18-11/h1-4,7-9,11,14-16H,5H2,(H-,12,17)/p+1/t7-,8-,9-,11-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
JLEBZPBDRKPWTD-TURQNECASA-O

> <PUBCHEM_XLOGP3_AA>
-1.8

> <PUBCHEM_EXACT_MASS>
255.09809658

> <PUBCHEM_MOLECULAR_FORMULA>
C11H15N2O5+

> <PUBCHEM_MOLECULAR_WEIGHT>
255.25

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=C[N+](=C1)C2C(C(C(O2)CO)O)O)C(=O)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)C(=O)N

> <PUBCHEM_CACTVS_TPSA>
117

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
255.09809658

> <PUBCHEM_TOTAL_CHARGE>
1

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  12  5
13  15  8
14  16  8
15  17  8
16  17  8
8  2  6
9  3  6
10  6  5
6  13  8
6  14  8

$$$$
