2781066
  -OEChem-04232412212D

 22 22  0     0  0  0  0  0  0999 V2000
    6.3301   -1.5600    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.0600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 10  2  0  0  0  0
  3 15  1  0  0  0  0
  3 22  1  0  0  0  0
  4 15  2  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 16  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 11  2  0  0  0  0
  8 17  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 13 14  2  3  0  0  0
 13 20  1  0  0  0  0
 14 15  1  0  0  0  0
 14 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2781066

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
281

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBzMAAEAAAAAAAAAAAAAAAAAAAAAAAsAAAAAAAAAAABgAAAHgIQCAAACArBkiQ8yJLIEgCoADX3XACCgCAxFiAI2CA4dtgIZOLBk5HUMAhglADI2YYQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[(2-chloro-3-pyridyl)amino]-4-oxo-but-2-enoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
4-[(2-chloro-3-pyridinyl)amino]-4-oxo-2-butenoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[(2-chloropyridin-3-yl)amino]-4-oxobut-2-enoic acid

> <PUBCHEM_IUPAC_NAME>
4-[(2-chloropyridin-3-yl)amino]-4-oxobut-2-enoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[(2-chloranylpyridin-3-yl)amino]-4-oxidanylidene-but-2-enoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[(2-chloro-3-pyridyl)amino]-4-keto-but-2-enoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H7ClN2O3/c10-9-6(2-1-5-11-9)12-7(13)3-4-8(14)15/h1-5H,(H,12,13)(H,14,15)

> <PUBCHEM_IUPAC_INCHIKEY>
ABRUCYADYVVOSX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.8

> <PUBCHEM_EXACT_MASS>
226.0145198

> <PUBCHEM_MOLECULAR_FORMULA>
C9H7ClN2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
226.61

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=C(N=C1)Cl)NC(=O)C=CC(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=C(N=C1)Cl)NC(=O)C=CC(=O)O

> <PUBCHEM_CACTVS_TPSA>
79.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
226.0145198

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  12  8
13  14  1
6  12  8
6  9  8
7  8  8
7  9  8
8  11  8

$$$$