7779003
  -OEChem-04192402282D

 32 32  0     0  0  0  0  0  0999 V2000
    8.0622   -2.7500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -4.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -4.7500    0.0000 C   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
    3.7320    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -5.3700    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
    4.2690    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    5.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    4.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2  8  1  0  0  0  0
  2 14  1  0  0  0  0
  3  9  2  0  0  0  0
  4 14  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 20  1  0  0  0  0
  6 11  1  0  0  0  0
  6 13  2  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
  8  9  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
 10 12  2  0  0  0  0
 10 23  1  0  0  0  0
 12 13  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 26  1  0  0  0  0
 16 17  1  0  0  0  0
 16 27  1  0  0  0  0
 17 18  2  0  0  0  0
 17 28  1  0  0  0  0
 18 19  1  0  0  0  0
 18 29  1  0  0  0  0
 19 30  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7779003

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
369

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMAAEAAAAAAAAAAAAAAAAAAAAAAAsAAAAAAAAAAABgAAAHgIQAAAACArhkiY+yJLIFACoADX3XAKCgCAxFiAI2CB4dtgKZOLBs5XXMAhglADY6YYQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[2-[(2-chloro-3-pyridyl)amino]-2-oxo-ethyl] (2E,4E)-hexa-2,4-dienoate

> <PUBCHEM_IUPAC_CAS_NAME>
(2E,4E)-hexa-2,4-dienoic acid [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[2-[(2-chloropyridin-3-yl)amino]-2-oxoethyl] (2<I>E</I>,4<I>E</I>)-hexa-2,4-dienoate

> <PUBCHEM_IUPAC_NAME>
[2-[(2-chloropyridin-3-yl)amino]-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[2-[(2-chloranylpyridin-3-yl)amino]-2-oxidanylidene-ethyl] (2E,4E)-hexa-2,4-dienoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2E,4E)-hexa-2,4-dienoic acid [2-[(2-chloro-3-pyridyl)amino]-2-keto-ethyl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H13ClN2O3/c1-2-3-4-7-12(18)19-9-11(17)16-10-6-5-8-15-13(10)14/h2-8H,9H2,1H3,(H,16,17)/b3-2+,7-4+

> <PUBCHEM_IUPAC_INCHIKEY>
WTTOBGVPSCLPSW-AOGGBPEJSA-N

> <PUBCHEM_XLOGP3_AA>
2.4

> <PUBCHEM_EXACT_MASS>
280.0614700

> <PUBCHEM_MOLECULAR_FORMULA>
C13H13ClN2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
280.70

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

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

> <PUBCHEM_CACTVS_TPSA>
68.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
280.0614700

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <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
12  13  8
6  11  8
6  13  8
7  10  8
7  11  8

$$$$