52762765
  -OEChem-05092403422D

 60 62  0     1  0  0  0  0  0999 V2000
   11.4693    3.9139    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.8261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.6739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    1.8261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.6739    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    7.1962   -2.6739    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -4.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.8261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    1.8261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -5.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -4.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    2.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -5.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -5.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    3.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8512    3.9139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1603    4.8649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1603    4.8649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7480    5.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -4.6489    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -4.6489    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1403   -1.2565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388   -0.5663    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8501   -0.5913    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4516   -1.2816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0063    0.2435    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4048    0.9337    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5822    2.4087    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1836    1.7184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592   -2.3639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -5.4839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0841   -2.6739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.0539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8441   -2.6739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -3.8639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -6.2939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -5.4839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.3639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.7939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.5539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.9839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2616    3.7223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.3639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7958    5.3665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2496    5.3095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1125    6.1755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2464    6.0384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  1 30  1  0  0  0  0
  2 13  2  0  0  0  0
  3 16  2  0  0  0  0
  4 20  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 18  1  0  0  0  0
  6 10  1  0  0  0  0
  6 16  1  0  0  0  0
  6 43  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  2  0  0  0  0
  8 15  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 19  2  0  0  0  0
 11 16  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 14 20  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 23  2  0  0  0  0
 15 24  1  0  0  0  0
 17 21  1  0  0  0  0
 17 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 19 22  1  0  0  0  0
 19 48  1  0  0  0  0
 20 25  1  0  0  0  0
 21 22  2  0  0  0  0
 21 49  1  0  0  0  0
 22 50  1  0  0  0  0
 23 26  1  0  0  0  0
 23 51  1  0  0  0  0
 24 27  2  0  0  0  0
 24 52  1  0  0  0  0
 25 28  2  0  0  0  0
 26 29  2  0  0  0  0
 26 53  1  0  0  0  0
 27 29  1  0  0  0  0
 27 54  1  0  0  0  0
 28 31  1  0  0  0  0
 28 55  1  0  0  0  0
 29 56  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 31 57  1  0  0  0  0
 32 58  1  0  0  0  0
 32 59  1  0  0  0  0
 32 60  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
52762765

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
635

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
11

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAASAAAAAwYAAAAAAAAAAB0AAAHgQQAAAADAzB2AQywYPAAAiMAqVSUACDAIAlChBIiBkIdMgIYDLglZGUIQhglADoyYcdiICOAAAAAAAAACAAAAAAAAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-[benzyl(methyl)amino]phenyl]-7-(5-methyl-2-thienyl)-4,7-dioxo-heptanamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-[methyl-(phenylmethyl)amino]phenyl]-7-(5-methyl-2-thiophenyl)-4,7-dioxoheptanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-[benzyl(methyl)amino]phenyl]-7-(5-methylthiophen-2-yl)-4,7-dioxoheptanamide

> <PUBCHEM_IUPAC_NAME>
N-[2-[benzyl(methyl)amino]phenyl]-7-(5-methylthiophen-2-yl)-4,7-dioxoheptanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-[methyl-(phenylmethyl)amino]phenyl]-7-(5-methylthiophen-2-yl)-4,7-bis(oxidanylidene)heptanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-[benzyl(methyl)amino]phenyl]-4,7-diketo-7-(5-methyl-2-thienyl)enanthamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H28N2O3S/c1-19-12-16-25(32-19)24(30)15-13-21(29)14-17-26(31)27-22-10-6-7-11-23(22)28(2)18-20-8-4-3-5-9-20/h3-12,16H,13-15,17-18H2,1-2H3,(H,27,31)

> <PUBCHEM_IUPAC_INCHIKEY>
IZUZCZKKCLPKEL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4

> <PUBCHEM_EXACT_MASS>
448.18206393

> <PUBCHEM_MOLECULAR_FORMULA>
C26H28N2O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
448.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=C(S1)C(=O)CCC(=O)CCC(=O)NC2=CC=CC=C2N(C)CC3=CC=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(S1)C(=O)CCC(=O)CCC(=O)NC2=CC=CC=C2N(C)CC3=CC=CC=C3

> <PUBCHEM_CACTVS_TPSA>
94.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
448.18206393

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  25  8
1  30  8
10  19  8
15  23  8
15  24  8
17  21  8
19  22  8
21  22  8
23  26  8
24  27  8
25  28  8
26  29  8
27  29  8
28  31  8
30  31  8
7  10  8
7  17  8

$$$$