8673282
  -OEChem-05122413182D

 31 31  0     0  0  0  0  0  0999 V2000
    7.1962   -2.5000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -4.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -0.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    0.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    3.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    2.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -2.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200    4.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    4.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2  8  1  0  0  0  0
  2 17  1  0  0  0  0
  3 10  2  0  0  0  0
  4 17  2  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 21  1  0  0  0  0
  6 13  1  0  0  0  0
  6 18  2  0  0  0  0
  7 11  1  0  0  0  0
  7 13  2  0  0  0  0
  8 10  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 12  1  0  0  0  0
  9 14  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 11 16  2  0  0  0  0
 11 24  1  0  0  0  0
 12 15  2  0  0  0  0
 12 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 17  1  0  0  0  0
 15 29  1  0  0  0  0
 16 18  1  0  0  0  0
 16 30  1  0  0  0  0
 18 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8673282

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
320

> <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] (E)-pent-2-enoate

> <PUBCHEM_IUPAC_CAS_NAME>
(E)-2-pentenoic acid [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] ester

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

> <PUBCHEM_IUPAC_NAME>
[2-[(2-chloropyridin-3-yl)amino]-2-oxoethyl] (E)-pent-2-enoate

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-pent-2-enoic acid [2-[(2-chloro-3-pyridyl)amino]-2-keto-ethyl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H13ClN2O3/c1-2-3-6-11(17)18-8-10(16)15-9-5-4-7-14-12(9)13/h3-7H,2,8H2,1H3,(H,15,16)/b6-3+

> <PUBCHEM_IUPAC_INCHIKEY>
HUWWHYXEWRMYMK-ZZXKWVIFSA-N

> <PUBCHEM_XLOGP3_AA>
2.2

> <PUBCHEM_EXACT_MASS>
268.0614700

> <PUBCHEM_MOLECULAR_FORMULA>
C12H13ClN2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
268.69

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

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

> <PUBCHEM_CACTVS_TPSA>
68.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
268.0614700

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
11  16  8
16  18  8
6  13  8
6  18  8
7  11  8
7  13  8

$$$$