147523
  -OEChem-04262409152D

 31 31  0     1  0  0  0  0  0999 V2000
    5.4641    2.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.0950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.0950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.9050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7320    1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    1.5127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    0.8224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    2.2973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    2.9876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    4.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 28  1  0  0  0  0
  2 12  2  0  0  0  0
  3 13  2  0  0  0  0
  4 15  1  0  0  0  0
  4 30  1  0  0  0  0
  5 15  2  0  0  0  0
  6 18  1  0  0  0  0
  6 31  1  0  0  0  0
  9  7  1  1  0  0  0
  7 13  1  0  0  0  0
  7 25  1  0  0  0  0
  8 17  2  0  0  0  0
  8 19  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 20  1  0  0  0  0
 10 11  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 15  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 13 14  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 26  1  0  0  0  0
 17 27  1  0  0  0  0
 18 19  2  0  0  0  0
 19 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
147523

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
359

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzOAAAAAAAAAAAAAAAAAAAAAAAAAAsAAAAAAAAAAABgAAAHgAQCAAADCzBmgQ8jpLIEgCoAjH3XASCgCA1YCAA2KGvTNgKJvrS1bOEcYhk1hHY2ca+JwAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-[(5-hydroxypyridine-3-carbonyl)amino]pentanedioic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-[[(5-hydroxy-3-pyridinyl)-oxomethyl]amino]pentanedioic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-2-[(5-hydroxypyridine-3-carbonyl)amino]pentanedioic acid

> <PUBCHEM_IUPAC_NAME>
(2S)-2-[(5-hydroxypyridine-3-carbonyl)amino]pentanedioic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-[(5-oxidanylpyridin-3-yl)carbonylamino]pentanedioic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-[(5-hydroxynicotinoyl)amino]glutaric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H12N2O6/c14-7-3-6(4-12-5-7)10(17)13-8(11(18)19)1-2-9(15)16/h3-5,8,14H,1-2H2,(H,13,17)(H,15,16)(H,18,19)/t8-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
XFZGYOJFPGPYCS-QMMMGPOBSA-N

> <PUBCHEM_XLOGP3_AA>
-0.7

> <PUBCHEM_EXACT_MASS>
268.06953611

> <PUBCHEM_MOLECULAR_FORMULA>
C11H12N2O6

> <PUBCHEM_MOLECULAR_WEIGHT>
268.22

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=C(C=NC=C1O)C(=O)NC(CCC(=O)O)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=C(C=NC=C1O)C(=O)N[C@@H](CCC(=O)O)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
137

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
268.06953611

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
14  16  8
14  17  8
16  18  8
18  19  8
9  7  5
8  17  8
8  19  8

$$$$