2172366
  -OEChem-05062422392D

 42 43  0     0  0  0  0  0  0999 V2000
    6.3301   -3.2500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.2500    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
    8.9282    3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    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   -0.7500    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   -2.7500    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
    6.3301    2.7500    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
    5.4641   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.7500    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    0.2500    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
    5.4641    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.2500    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
    8.0622    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.2500    0.0000 C   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
    6.0010   -1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    0.0600    0.0000 H   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
    4.9272    2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    4.5600    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
    2.3100   -2.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -3.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220   -4.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420   -5.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 10  1  0  0  0  0
  2 25  1  0  0  0  0
  3 13  1  0  0  0  0
  3 26  1  0  0  0  0
  4 20  2  0  0  0  0
  5 24  1  0  0  0  0
  5 42  1  0  0  0  0
  6 24  2  0  0  0  0
  7 12  1  0  0  0  0
  7 20  1  0  0  0  0
  7 31  1  0  0  0  0
  8 27  3  0  0  0  0
  9 11  2  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  2  0  0  0  0
 11 28  1  0  0  0  0
 12 17  1  0  0  0  0
 12 19  2  0  0  0  0
 13 16  1  0  0  0  0
 14 16  2  0  0  0  0
 14 29  1  0  0  0  0
 15 18  2  0  0  0  0
 15 30  1  0  0  0  0
 17 21  2  0  0  0  0
 17 24  1  0  0  0  0
 18 20  1  0  0  0  0
 18 27  1  0  0  0  0
 19 22  1  0  0  0  0
 19 32  1  0  0  0  0
 21 23  1  0  0  0  0
 21 33  1  0  0  0  0
 22 23  2  0  0  0  0
 22 34  1  0  0  0  0
 23 35  1  0  0  0  0
 25 36  1  0  0  0  0
 25 37  1  0  0  0  0
 25 38  1  0  0  0  0
 26 39  1  0  0  0  0
 26 40  1  0  0  0  0
 26 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2172366

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
629

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7OAAEAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgIQCAAADA6BmCIyzoLABgCYBiXSWACiCAAlJ0AIiAEG78gNpjvFt5uEcapm1BHK+ceYyDCOIAABIQACSABAAAJCAASQAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[[(E)-3-(3-chloro-4,5-dimethoxy-phenyl)-2-cyano-prop-2-enoyl]amino]benzoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-[[(E)-3-(3-chloro-4,5-dimethoxyphenyl)-2-cyano-1-oxoprop-2-enyl]amino]benzoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[[(<I>E</I>)-3-(3-chloro-4,5-dimethoxyphenyl)-2-cyanoprop-2-enoyl]amino]benzoic acid

> <PUBCHEM_IUPAC_NAME>
2-[[(E)-3-(3-chloro-4,5-dimethoxyphenyl)-2-cyanoprop-2-enoyl]amino]benzoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[[(E)-3-(3-chloranyl-4,5-dimethoxy-phenyl)-2-cyano-prop-2-enoyl]amino]benzoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[[(E)-3-(3-chloro-4,5-dimethoxy-phenyl)-2-cyano-acryloyl]amino]benzoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H15ClN2O5/c1-26-16-9-11(8-14(20)17(16)27-2)7-12(10-21)18(23)22-15-6-4-3-5-13(15)19(24)25/h3-9H,1-2H3,(H,22,23)(H,24,25)/b12-7+

> <PUBCHEM_IUPAC_INCHIKEY>
IXUNVUXUGUEWBQ-KPKJPENVSA-N

> <PUBCHEM_XLOGP3_AA>
3.8

> <PUBCHEM_EXACT_MASS>
386.0669493

> <PUBCHEM_MOLECULAR_FORMULA>
C19H15ClN2O5

> <PUBCHEM_MOLECULAR_WEIGHT>
386.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C(=CC(=C1)C=C(C#N)C(=O)NC2=CC=CC=C2C(=O)O)Cl)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C(=CC(=C1)/C=C(\C#N)/C(=O)NC2=CC=CC=C2C(=O)O)Cl)OC

> <PUBCHEM_CACTVS_TPSA>
109

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
386.0669493

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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  11  8
10  13  8
12  17  8
12  19  8
13  16  8
14  16  8
17  21  8
19  22  8
21  23  8
22  23  8
9  11  8
9  14  8

$$$$