4195965
  -OEChem-05221309372D

 60 62  0     1  0  0  0  0  0999 V2000
    8.0622    8.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3301    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -7.0000    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   -6.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5000    0.0000 C   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
    2.0000   -6.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -8.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    6.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    6.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    3.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    0.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    1.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6401    4.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0201    3.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -6.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -5.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -6.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -4.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -4.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    5.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    5.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -8.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -8.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -8.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    6.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    6.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 34  1  0  0  0  0
  2  8  1  0  0  0  0
  2 14  1  0  0  0  0
  3 12  1  0  0  0  0
  3 20  1  0  0  0  0
  4 11  2  0  0  0  0
  5 14  2  0  0  0  0
  6 15  2  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 43  1  0  0  0  0
  8 11  1  0  0  0  0
  8 17  1  0  0  0  0
  8 35  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 10 15  1  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
 11 18  1  0  0  0  0
 12 13  2  0  0  0  0
 12 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 28  1  0  0  0  0
 16 23  2  0  0  0  0
 16 24  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 29  2  0  0  0  0
 18 30  1  0  0  0  0
 19 21  2  0  0  0  0
 19 25  1  0  0  0  0
 19 31  1  0  0  0  0
 20 26  2  0  0  0  0
 20 27  1  0  0  0  0
 21 44  1  0  0  0  0
 22 25  2  0  0  0  0
 22 45  1  0  0  0  0
 23 26  1  0  0  0  0
 23 46  1  0  0  0  0
 24 27  2  0  0  0  0
 24 47  1  0  0  0  0
 25 48  1  0  0  0  0
 26 49  1  0  0  0  0
 27 50  1  0  0  0  0
 28 51  1  0  0  0  0
 28 52  1  0  0  0  0
 28 53  1  0  0  0  0
 29 32  1  0  0  0  0
 29 54  1  0  0  0  0
 30 33  2  0  0  0  0
 30 55  1  0  0  0  0
 31 56  1  0  0  0  0
 31 57  1  0  0  0  0
 31 58  1  0  0  0  0
 32 34  2  0  0  0  0
 32 59  1  0  0  0  0
 33 34  1  0  0  0  0
 33 60  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4195965

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
685

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OAAEAAAAAAAAAAAAAAAAAAAAAAAwYMAAAAAAAAABUAAAHgIQAAAADB6hmCIyzoLABACIAqXSWAKCCAAlJwAIiAFGbsgMJjLFt5+GOSjk1BHI6Ye/yLCOREABAAAIAACIgAIAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[2-(4-chlorophenyl)-1-methyl-2-oxo-ethyl] 4-[4-(2,5-dimethylphenoxy)anilino]-4-oxo-butanoate

> <PUBCHEM_IUPAC_CAS_NAME>
4-[4-(2,5-dimethylphenoxy)anilino]-4-oxobutanoic acid [1-(4-chlorophenyl)-1-oxopropan-2-yl] ester

> <PUBCHEM_IUPAC_NAME>
[1-(4-chlorophenyl)-1-oxopropan-2-yl] 4-[4-(2,5-dimethylphenoxy)anilino]-4-oxobutanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[1-(4-chlorophenyl)-1-oxidanylidene-propan-2-yl] 4-[[4-(2,5-dimethylphenoxy)phenyl]amino]-4-oxidanylidene-butanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[4-(2,5-dimethylphenoxy)anilino]-4-keto-butyric acid [2-(4-chlorophenyl)-2-keto-1-methyl-ethyl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H26ClNO5/c1-17-4-5-18(2)24(16-17)34-23-12-10-22(11-13-23)29-25(30)14-15-26(31)33-19(3)27(32)20-6-8-21(28)9-7-20/h4-13,16,19H,14-15H2,1-3H3,(H,29,30)

> <PUBCHEM_IUPAC_INCHIKEY>
SNHPVNWSSYFUPR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.6

> <PUBCHEM_EXACT_MASS>
479.149951

> <PUBCHEM_MOLECULAR_FORMULA>
C27H26ClNO5

> <PUBCHEM_MOLECULAR_WEIGHT>
479.95204

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=C(C=C1)C)OC2=CC=C(C=C2)NC(=O)CCC(=O)OC(C)C(=O)C3=CC=C(C=C3)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=C(C=C1)C)OC2=CC=C(C=C2)NC(=O)CCC(=O)OC(C)C(=O)C3=CC=C(C=C3)Cl

> <PUBCHEM_CACTVS_TPSA>
81.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
479.149951

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
6

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  13  8
12  21  8
13  22  8
16  23  8
16  24  8
18  29  8
18  30  8
19  21  8
19  25  8
20  26  8
20  27  8
22  25  8
23  26  8
24  27  8
29  32  8
30  33  8
32  34  8
33  34  8
8  17  3

$$$$