55168309
  -OEChem-05072412532D

 28 28  0     0  0  0  0  0  0999 V2000
    7.7331   -1.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3110    1.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6910    2.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8890    3.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6490    3.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2  9  2  0  0  0  0
  3 15  1  0  0  0  0
  3 28  1  0  0  0  0
  4 15  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 18  1  0  0  0  0
  6 14  1  0  0  0  0
  6 17  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 15  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 16  2  0  0  0  0
 13 25  1  0  0  0  0
 16 17  1  0  0  0  0
 16 26  1  0  0  0  0
 17 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
55168309

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
355

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMAAEAAAAAAAAAAAAAAAAAAAAAAAsAAAAAAAAAAABgAAAHgIQCAAADArBkiQ+yJLIEgCoAjX3XACCgCAxFiAI2CE4dtgIZOLBk5HUcAhglADI2QYQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>Z</I>)-4-[(2-chloropyridin-3-yl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H11ClN2O3/c1-6(7(2)11(16)17)10(15)14-8-4-3-5-13-9(8)12/h3-5H,1-2H3,(H,14,15)(H,16,17)/b7-6-

> <PUBCHEM_IUPAC_INCHIKEY>
VXVWFRBVVQVPNH-SREVYHEPSA-N

> <PUBCHEM_XLOGP3_AA>
1.5

> <PUBCHEM_EXACT_MASS>
254.0458199

> <PUBCHEM_MOLECULAR_FORMULA>
C11H11ClN2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
254.67

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=C(C)C(=O)O)C(=O)NC1=C(N=CC=C1)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C/C(=C(\C)/C(=O)O)/C(=O)NC1=C(N=CC=C1)Cl

> <PUBCHEM_CACTVS_TPSA>
79.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
254.0458199

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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  13  8
10  14  8
13  16  8
16  17  8
6  14  8
6  17  8

$$$$