5904397
  -OEChem-05072414142D

 52 53  0     1  0  0  0  0  0999 V2000
    3.7320   -1.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.0950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.0950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.9050    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3301   -2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9641   -4.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9641   -4.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422   -3.4876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407   -2.7973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4272   -4.5810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2741   -4.8080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5010   -3.9610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4272   -3.9610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6541   -4.8080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5010   -4.5810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    0.2027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860   -0.4876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    0.9873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    1.6776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420    2.1319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    1.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220    1.0581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -2.8681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -3.9419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    1.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    2.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    4.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    4.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 15  1  0  0  0  0
  2 21  1  0  0  0  0
  3 14  2  0  0  0  0
  4 15  2  0  0  0  0
  5 16  1  0  0  0  0
  5 19  1  0  0  0  0
  5 38  1  0  0  0  0
  6 26  1  0  0  0  0
  6 51  1  0  0  0  0
  6 52  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 15  1  0  0  0  0
  8 27  1  0  0  0  0
  9 14  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 20  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 22  2  0  0  0  0
 19 23  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 21 44  1  0  0  0  0
 21 45  1  0  0  0  0
 21 46  1  0  0  0  0
 22 24  1  0  0  0  0
 22 47  1  0  0  0  0
 23 25  2  0  0  0  0
 23 48  1  0  0  0  0
 24 26  2  0  0  0  0
 24 49  1  0  0  0  0
 25 26  1  0  0  0  0
 25 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5904397

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
601

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABAAAAHgAQAAAADwyBkAIyyILABACIAqTSSACCAAAhAgAIiAEAZMgIIDbIkZGEIAhksADIyUeYzuCvgACAAAAAAAAAAQAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl (5E)-5-[1-(4-aminoanilino)butylidene]-2,2-dimethyl-4,6-dioxo-cyclohexanecarboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
(5E)-5-[1-(4-aminoanilino)butylidene]-2,2-dimethyl-4,6-dioxo-1-cyclohexanecarboxylic acid methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl (5<I>E</I>)-5-[1-(4-aminoanilino)butylidene]-2,2-dimethyl-4,6-dioxocyclohexane-1-carboxylate

> <PUBCHEM_IUPAC_NAME>
methyl (5E)-5-[1-(4-aminoanilino)butylidene]-2,2-dimethyl-4,6-dioxocyclohexane-1-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl (5E)-5-[1-[(4-aminophenyl)amino]butylidene]-2,2-dimethyl-4,6-bis(oxidanylidene)cyclohexane-1-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(5E)-5-[1-(4-aminoanilino)butylidene]-4,6-diketo-2,2-dimethyl-cyclohexanecarboxylic acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H26N2O4/c1-5-6-14(22-13-9-7-12(21)8-10-13)16-15(23)11-20(2,3)17(18(16)24)19(25)26-4/h7-10,17,22H,5-6,11,21H2,1-4H3/b16-14+

> <PUBCHEM_IUPAC_INCHIKEY>
ROSACZVAPBIXQQ-JQIJEIRASA-N

> <PUBCHEM_XLOGP3_AA>
3.2

> <PUBCHEM_EXACT_MASS>
358.18925731

> <PUBCHEM_MOLECULAR_FORMULA>
C20H26N2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
358.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCC(=C1C(=O)CC(C(C1=O)C(=O)OC)(C)C)NC2=CC=C(C=C2)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC/C(=C\1/C(=O)CC(C(C1=O)C(=O)OC)(C)C)/NC2=CC=C(C=C2)N

> <PUBCHEM_CACTVS_TPSA>
98.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
358.18925731

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
19  22  8
19  23  8
22  24  8
23  25  8
24  26  8
25  26  8
8  15  3

$$$$