44039060
  -OEChem-04192423422D

 54 56  0     0  0  0  0  0  0999 V2000
    5.4641    0.4149    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128    2.2513    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.6166    6.1716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.5851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4018    3.3264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.5851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5851    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8195    4.0309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4347    2.9094    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.5851    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.4149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.9149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.5851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.0851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.0851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.0851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2208    5.0489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.0851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.0851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4128    3.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8141    4.1354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2437    1.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2153    5.1535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6330    5.8580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6221    6.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0398    6.7715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0343    6.8760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -6.0851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -7.0851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0233    7.0851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    1.9975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    1.3072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    0.4975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -0.1928    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -2.7751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.7751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.2751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -4.3951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.3951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3726    0.9017    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4551    4.5325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5797    4.6519    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0164    5.7932    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -5.8951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6753    7.2731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2864    7.4424    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -7.0851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -7.7051    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -7.0851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5897    6.8329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2755    7.6515    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4569    7.3373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 15  1  0  0  0  0
  2 22  1  0  0  0  0
  2 24  1  0  0  0  0
  3 27  1  0  0  0  0
  3 32  1  0  0  0  0
  4 21  2  0  0  0  0
  5 23  2  0  0  0  0
  6 30  2  0  0  0  0
  7 11  1  0  0  0  0
  7 21  1  0  0  0  0
  7 39  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 43  1  0  0  0  0
  9 13  1  0  0  0  0
  9 22  2  0  0  0  0
 10 14  1  0  0  0  0
 10 30  1  0  0  0  0
 10 46  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 12 13  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 24  2  0  0  0  0
 14 19  2  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 19  1  0  0  0  0
 16 37  1  0  0  0  0
 17 20  2  0  0  0  0
 17 38  1  0  0  0  0
 18 23  1  0  0  0  0
 18 25  2  0  0  0  0
 18 26  1  0  0  0  0
 19 40  1  0  0  0  0
 20 41  1  0  0  0  0
 24 42  1  0  0  0  0
 25 27  1  0  0  0  0
 25 44  1  0  0  0  0
 26 28  2  0  0  0  0
 26 45  1  0  0  0  0
 27 29  2  0  0  0  0
 28 29  1  0  0  0  0
 28 47  1  0  0  0  0
 29 48  1  0  0  0  0
 30 31  1  0  0  0  0
 31 49  1  0  0  0  0
 31 50  1  0  0  0  0
 31 51  1  0  0  0  0
 32 52  1  0  0  0  0
 32 53  1  0  0  0  0
 32 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44039060

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
645

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uABgAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAAB0AAAHgQQAAAADAyF3gKz15LIFAisAyVydACC+KllKjkJiBUWbMiMJjLkvZuEMShs1RPo6ae6yBCOAACBAAAAAAAAAQIAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[4-[[2-(4-acetamidoanilino)-2-oxo-ethyl]sulfanylmethyl]thiazol-2-yl]-3-methoxy-benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[4-[[[2-(4-acetamidoanilino)-2-oxoethyl]thio]methyl]-2-thiazolyl]-3-methoxybenzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[4-[[2-(4-acetamidoanilino)-2-oxoethyl]sulfanylmethyl]-1,3-thiazol-2-yl]-3-methoxybenzamide

> <PUBCHEM_IUPAC_NAME>
N-[4-[[2-(4-acetamidoanilino)-2-oxoethyl]sulfanylmethyl]-1,3-thiazol-2-yl]-3-methoxybenzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[4-[[2-[(4-acetamidophenyl)amino]-2-oxidanylidene-ethyl]sulfanylmethyl]-1,3-thiazol-2-yl]-3-methoxy-benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[4-[[[2-(4-acetamidoanilino)-2-keto-ethyl]thio]methyl]thiazol-2-yl]-3-methoxy-benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H22N4O4S2/c1-14(27)23-16-6-8-17(9-7-16)24-20(28)13-31-11-18-12-32-22(25-18)26-21(29)15-4-3-5-19(10-15)30-2/h3-10,12H,11,13H2,1-2H3,(H,23,27)(H,24,28)(H,25,26,29)

> <PUBCHEM_IUPAC_INCHIKEY>
BBWVYCAMDAZGDT-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.7

> <PUBCHEM_EXACT_MASS>
470.10824754

> <PUBCHEM_MOLECULAR_FORMULA>
C22H22N4O4S2

> <PUBCHEM_MOLECULAR_WEIGHT>
470.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)NC1=CC=C(C=C1)NC(=O)CSCC2=CSC(=N2)NC(=O)C3=CC(=CC=C3)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)NC1=CC=C(C=C1)NC(=O)CSCC2=CSC(=N2)NC(=O)C3=CC(=CC=C3)OC

> <PUBCHEM_CACTVS_TPSA>
163

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
470.10824754

> <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>
11  16  8
11  17  8
13  24  8
14  19  8
14  20  8
16  19  8
17  20  8
18  25  8
18  26  8
2  22  8
2  24  8
25  27  8
26  28  8
27  29  8
28  29  8
9  13  8
9  22  8

$$$$