14180
  -OEChem-04282423372D

 37 38  0     1  0  0  0  0  0999 V2000
    3.2044   -3.2767    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    5.0655   -0.8121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9623   -2.5722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6346   -0.5031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7922   -2.4676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6166   -4.0857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3954   -2.6889    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.0134   -3.8644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2764    2.2757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8745    0.7757    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.1424    3.7757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3745   -1.7632    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6835   -0.8121    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3745   -1.7632    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8745   -0.2243    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7867   -2.5722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0085    1.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7405    1.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0085    2.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7405    2.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8745    2.7757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1424    2.7757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0930   -2.3156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1219   -1.2505    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7621   -1.6662    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4269    0.0572    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6158   -3.1682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3440   -2.8440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7101   -3.1386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0953   -0.9179    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4715    0.9657    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2774    0.9657    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2774    2.5857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8745    3.3957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.0209    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6055    4.0857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6794    4.0857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  2  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
 12  3  1  6  0  0  0
  3 29  1  0  0  0  0
 13  4  1  6  0  0  0
  4 30  1  0  0  0  0
  5 16  1  0  0  0  0
  6 35  1  0  0  0  0
  9 22  2  0  0  0  0
 15 10  1  1  0  0  0
 10 17  1  0  0  0  0
 10 18  2  0  0  0  0
 11 22  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 24  1  0  0  0  0
 14 16  1  1  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 19  2  0  0  0  0
 17 31  1  0  0  0  0
 18 20  1  0  0  0  0
 18 32  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 21  2  0  0  0  0
 20 33  1  0  0  0  0
 21 34  1  0  0  0  0
M  CHG  2   7  -1  10   1
M  END
> <PUBCHEM_COMPOUND_CID>
14180

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
455

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzPAIAAAAAAAAAAAAAAAAAASAAAAAsAAAAAAAAAAABgAAAHgAQCCAADBThmgY8gJNMFxCoQjF3VICCgCA1AiAI2CE4ZNgLMPrA1ZGOYYhngADbycb4MQIMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl hydrogen phosphate

> <PUBCHEM_IUPAC_CAS_NAME>
[(2R,3S,4R,5R)-5-(3-carbamoyl-1-pyridin-1-iumyl)-3,4-dihydroxy-2-oxolanyl]methyl hydrogen phosphate

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(2<I>R</I>,3<I>S</I>,4<I>R</I>,5<I>R</I>)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate

> <PUBCHEM_IUPAC_NAME>
[(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(2R,3S,4R,5R)-5-(3-aminocarbonylpyridin-1-ium-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl hydrogen phosphate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H15N2O8P/c12-10(16)6-2-1-3-13(4-6)11-9(15)8(14)7(21-11)5-20-22(17,18)19/h1-4,7-9,11,14-15H,5H2,(H3-,12,16,17,18,19)/t7-,8-,9-,11-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
DAYLJWODMCOQEW-TURQNECASA-N

> <PUBCHEM_XLOGP3_AA>
-3.5

> <PUBCHEM_EXACT_MASS>
334.05660244

> <PUBCHEM_MOLECULAR_FORMULA>
C11H15N2O8P

> <PUBCHEM_MOLECULAR_WEIGHT>
334.22

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

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

> <PUBCHEM_CACTVS_TPSA>
166

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
334.05660244

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
15  10  5
10  17  8
10  18  8
14  16  5
17  19  8
18  20  8
19  21  8
20  21  8
12  3  6
13  4  6

$$$$
