58982201
  -OEChem-05062407592D

 55 57  0     0  0  0  0  0  0999 V2000
    7.5622    7.0794    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.0406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.9594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.4594    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -6.4594    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.4594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.4594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.9594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.9594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.5406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.4594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.5406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    3.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    4.5406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    4.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.9594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    5.5406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.9594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.4594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8712    6.1284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -6.4594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2532    6.1284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.9594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.9594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5622    7.0794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181    0.1232    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196   -0.5671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422   -2.0420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407   -1.3518    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082   -0.5420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067    0.1482    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -1.3768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535   -2.0671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9841    1.6232    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5856    0.9329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -3.5420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -2.8518    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.7694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    2.7306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    2.7306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    4.3506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    4.3506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.8394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4608    5.9368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -7.0794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6635    5.9368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.6494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -6.2694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9266    7.5810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -7.0794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -6.1494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  1 29  1  0  0  0  0
  2 12  2  0  0  0  0
  3 13  2  0  0  0  0
  4 13  1  0  0  0  0
  4 20  1  0  0  0  0
  4 42  1  0  0  0  0
  5 22  1  0  0  0  0
  5 54  1  0  0  0  0
  5 55  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 30  1  0  0  0  0
  6 31  1  0  0  0  0
  7  9  1  0  0  0  0
  7 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 10  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 11  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 10 12  1  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
 11 13  1  0  0  0  0
 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 18  1  0  0  0  0
 15 43  1  0  0  0  0
 16 19  2  0  0  0  0
 16 44  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 21  1  0  0  0  0
 18 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
 21 24  1  0  0  0  0
 21 26  2  0  0  0  0
 22 25  2  0  0  0  0
 23 27  1  0  0  0  0
 23 47  1  0  0  0  0
 24 29  2  0  0  0  0
 24 48  1  0  0  0  0
 25 28  1  0  0  0  0
 25 49  1  0  0  0  0
 26 50  1  0  0  0  0
 27 28  2  0  0  0  0
 27 51  1  0  0  0  0
 28 52  1  0  0  0  0
 29 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
58982201

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
519

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAASAAAAAwYAAAAAAAAAAB0AAAHgQQAAAADAyF2ACwwYLAAAiMAqVSUACDAIAlChBIiBkAdMgIYDLglZGUIQhglADoyYcYiMCOwAAAAAAAACCAAAAAAAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(2-aminophenyl)-8-oxo-8-[4-(3-thienyl)phenyl]octanamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(2-aminophenyl)-8-oxo-8-[4-(3-thiophenyl)phenyl]octanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(2-aminophenyl)-8-oxo-8-(4-thiophen-3-ylphenyl)octanamide

> <PUBCHEM_IUPAC_NAME>
N-(2-aminophenyl)-8-oxo-8-(4-thiophen-3-ylphenyl)octanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(2-aminophenyl)-8-oxidanylidene-8-(4-thiophen-3-ylphenyl)octanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(2-aminophenyl)-8-keto-8-[4-(3-thienyl)phenyl]caprylamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H26N2O2S/c25-21-7-5-6-8-22(21)26-24(28)10-4-2-1-3-9-23(27)19-13-11-18(12-14-19)20-15-16-29-17-20/h5-8,11-17H,1-4,9-10,25H2,(H,26,28)

> <PUBCHEM_IUPAC_INCHIKEY>
ZJWUEAXGDJAXGZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.8

> <PUBCHEM_EXACT_MASS>
406.17149925

> <PUBCHEM_MOLECULAR_FORMULA>
C24H26N2O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
406.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C(=C1)N)NC(=O)CCCCCCC(=O)C2=CC=C(C=C2)C3=CSC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C(=C1)N)NC(=O)CCCCCCC(=O)C2=CC=C(C=C2)C3=CSC=C3

> <PUBCHEM_CACTVS_TPSA>
100

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
406.17149925

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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  26  8
1  29  8
14  15  8
14  16  8
15  18  8
16  19  8
17  18  8
17  19  8
20  22  8
20  23  8
21  24  8
21  26  8
22  25  8
23  27  8
24  29  8
25  28  8
27  28  8

$$$$