5362066
  -OEChem-05052420442D

 38 39  0     0  0  0  0  0  0999 V2000
    6.3301   -1.2500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.2500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.2500    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
    2.8660    2.7500    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
    5.4641    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    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
    3.7320   -1.7500    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
    5.4641    1.2500    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
    3.7320   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.7500    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
    7.1962    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    1.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    1.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766    2.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781    3.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    3.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    2.7131    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
    4.9272    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 16  1  0  0  0  0
  3 13  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 28  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  2  0  0  0  0
 11 29  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 32  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 15 33  1  0  0  0  0
 16 20  1  0  0  0  0
 17 20  2  0  0  0  0
 17 34  1  0  0  0  0
 18 21  1  0  0  0  0
 18 35  1  0  0  0  0
 19 21  2  0  0  0  0
 19 36  1  0  0  0  0
 20 37  1  0  0  0  0
 21 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5362066

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
479

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6IAAGAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAAABAAAAHgIQAAAADA7BmCQyAILAAACIAqRSQACCAAAgBQAIiIEIBsgIICKBkxGEIAhgkACIiccQgAAOAAAAAAABAAAAAAAAAAIAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(6Z)-6-[butylamino-(2-chlorophenyl)methylene]-4-chloro-cyclohexa-2,4-dien-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
(6Z)-6-[butylamino-(2-chlorophenyl)methylidene]-4-chloro-1-cyclohexa-2,4-dienone

> <PUBCHEM_IUPAC_NAME_MARKUP>
(6<I>Z</I>)-6-[butylamino-(2-chlorophenyl)methylidene]-4-chlorocyclohexa-2,4-dien-1-one

> <PUBCHEM_IUPAC_NAME>
(6Z)-6-[butylamino-(2-chlorophenyl)methylidene]-4-chlorocyclohexa-2,4-dien-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(6Z)-6-[butylamino-(2-chlorophenyl)methylidene]-4-chloranyl-cyclohexa-2,4-dien-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(6Z)-6-[butylamino-(2-chlorophenyl)methylene]-4-chloro-cyclohexa-2,4-dien-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H17Cl2NO/c1-2-3-10-20-17(13-6-4-5-7-15(13)19)14-11-12(18)8-9-16(14)21/h4-9,11,20H,2-3,10H2,1H3/b17-14-

> <PUBCHEM_IUPAC_INCHIKEY>
JTVLYHXMPUSZIT-VKAVYKQESA-N

> <PUBCHEM_XLOGP3_AA>
5.7

> <PUBCHEM_EXACT_MASS>
321.0687196

> <PUBCHEM_MOLECULAR_FORMULA>
C17H17Cl2NO

> <PUBCHEM_MOLECULAR_WEIGHT>
322.2

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCNC(=C1C=C(C=CC1=O)Cl)C2=CC=CC=C2Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCN/C(=C\1/C=C(C=CC1=O)Cl)/C2=CC=CC=C2Cl

> <PUBCHEM_CACTVS_TPSA>
29.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
321.0687196

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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  14  8
10  15  8
14  18  8
15  19  8
18  21  8
19  21  8

$$$$