5748792
  -OEChem-05032423252D

 42 43  0     0  0  0  0  0  0999 V2000
    7.1962   -3.9050    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.0950    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.4050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.5950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    0.4873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    1.1776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    1.2027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    0.5124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -0.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    1.9873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    2.6776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    0.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220   -3.3681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -4.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420   -4.4419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    3.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    3.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 24  1  0  0  0  0
  3 13  2  0  0  0  0
  4 20  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 29  1  0  0  0  0
  6 20  1  0  0  0  0
  6 41  1  0  0  0  0
  6 42  1  0  0  0  0
  7  8  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 11  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 10  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 20  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 15  1  0  0  0  0
 14 18  2  0  0  0  0
 14 32  1  0  0  0  0
 15 19  2  0  0  0  0
 15 21  1  0  0  0  0
 16 22  1  0  0  0  0
 16 33  1  0  0  0  0
 17 23  2  0  0  0  0
 17 34  1  0  0  0  0
 18 19  1  0  0  0  0
 19 35  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
 22 24  2  0  0  0  0
 22 39  1  0  0  0  0
 23 24  1  0  0  0  0
 23 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5748792

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
600

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAGAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAAABAAAAHgIQAAAADA7BmCQyAILAAACIAqVSUACCAAAgBQAIiIEIBsgIIDKBkxGEIAhgkACIiccUgAAOBAAAAAAAAAAIAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[[(Z)-(3-chloro-5-methyl-6-oxo-cyclohexa-2,4-dien-1-ylidene)-(4-chlorophenyl)methyl]amino]butanamide

> <PUBCHEM_IUPAC_CAS_NAME>
4-[[(Z)-(3-chloro-5-methyl-6-oxo-1-cyclohexa-2,4-dienylidene)-(4-chlorophenyl)methyl]amino]butanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[[(<I>Z</I>)-(3-chloro-5-methyl-6-oxocyclohexa-2,4-dien-1-ylidene)-(4-chlorophenyl)methyl]amino]butanamide

> <PUBCHEM_IUPAC_NAME>
4-[[(Z)-(3-chloro-5-methyl-6-oxocyclohexa-2,4-dien-1-ylidene)-(4-chlorophenyl)methyl]amino]butanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[[(Z)-(3-chloranyl-5-methyl-6-oxidanylidene-cyclohexa-2,4-dien-1-ylidene)-(4-chlorophenyl)methyl]amino]butanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[[(Z)-(3-chloro-6-keto-5-methyl-cyclohexa-2,4-dien-1-ylidene)-(4-chlorophenyl)methyl]amino]butyramide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H18Cl2N2O2/c1-11-9-14(20)10-15(18(11)24)17(22-8-2-3-16(21)23)12-4-6-13(19)7-5-12/h4-7,9-10,22H,2-3,8H2,1H3,(H2,21,23)/b17-15-

> <PUBCHEM_IUPAC_INCHIKEY>
SOKTYCGXWGIOCB-ICFOKQHNSA-N

> <PUBCHEM_XLOGP3_AA>
4

> <PUBCHEM_EXACT_MASS>
364.0745332

> <PUBCHEM_MOLECULAR_FORMULA>
C18H18Cl2N2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
365.2

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=CC(=C(C2=CC=C(C=C2)Cl)NCCCC(=O)N)C1=O)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=C/C(=C(\C2=CC=C(C=C2)Cl)/NCCCC(=O)N)/C1=O)Cl

> <PUBCHEM_CACTVS_TPSA>
72.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
364.0745332

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
12  16  8
12  17  8
16  22  8
17  23  8
22  24  8
23  24  8

$$$$