6932819
  -OEChem-05092410172D

 21 21  0     0  0  0  0  0  0999 V2000
    6.3301   -1.2500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.2500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.7320    3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 11  2  0  0  0  0
  3 15  1  0  0  0  0
  4 15  2  0  0  0  0
  5  7  1  0  0  0  0
  5 11  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 10  2  0  0  0  0
  8 17  1  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 12 19  1  0  0  0  0
 13 14  2  0  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  CHG  1   3  -1
M  END
> <PUBCHEM_COMPOUND_CID>
6932819

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
275

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBzMAAEAAAAAAAAAAAAAAAAAAAAAAAsAAAAAAAAAAABgAAAHgIQAAAACArBkiQ8yJLIEACoADX3XACCgCAxFiAI2CA4dtgIZOLBk5HUMAhglADIyYYQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
(E)-4-[(2-chloro-3-pyridinyl)amino]-4-oxo-2-butenoate

> <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>E</I>)-4-[(2-chloropyridin-3-yl)amino]-4-oxobut-2-enoate

> <PUBCHEM_IUPAC_NAME>
(E)-4-[(2-chloropyridin-3-yl)amino]-4-oxobut-2-enoate

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

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

> <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)/p-1/b4-3+

> <PUBCHEM_IUPAC_INCHIKEY>
ABRUCYADYVVOSX-ONEGZZNKSA-M

> <PUBCHEM_XLOGP3_AA>
1.4

> <PUBCHEM_EXACT_MASS>
225.0066948

> <PUBCHEM_MOLECULAR_FORMULA>
C9H6ClN2O3-

> <PUBCHEM_MOLECULAR_WEIGHT>
225.61

> <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=C/C(=O)[O-]

> <PUBCHEM_CACTVS_TPSA>
82.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
225.0066948

> <PUBCHEM_TOTAL_CHARGE>
-1

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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>
10  12  8
6  12  8
6  9  8
7  8  8
7  9  8
8  10  8

$$$$