44039069
  -OEChem-04192419472D

 58 60  0     0  0  0  0  0  0999 V2000
    3.9170    0.4265    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4071   -2.2471    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -7.3349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -7.3349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.8349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7305    2.2536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1928    7.3168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1482    2.9581    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.8349    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7891   -2.2471    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7751    6.6123    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5549    3.8717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5103   -0.4870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981   -1.2960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.8349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.8349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3292    1.2356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3684    5.6988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -6.8349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -6.8349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.8349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5494    3.9762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9672    4.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7360    2.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9562    4.8897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3739    5.5942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -7.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981   -1.2960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1874    7.4213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -8.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -8.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5941    8.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9963   -0.1403    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0796   -0.9330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -5.5249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -5.5249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8152    1.5823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8986    0.7896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5316    2.8933    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9139    3.4746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3505    4.6159    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728    4.9546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0094    6.0958    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -7.9549    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.1449    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4625   -0.7944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3917    6.6771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -8.3349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -8.9549    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200   -8.3349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8441   -8.3349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -8.9549    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0841   -8.3349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1605    8.0827    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8463    8.9013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0277    8.5870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 18  1  0  0  0  0
  2 23  1  0  0  0  0
  2 30  1  0  0  0  0
  3 21  1  0  0  0  0
  3 32  1  0  0  0  0
  4 22  1  0  0  0  0
  4 33  1  0  0  0  0
  5 20  2  0  0  0  0
  6 26  2  0  0  0  0
  7 31  2  0  0  0  0
  8 13  1  0  0  0  0
  8 26  1  0  0  0  0
  8 41  1  0  0  0  0
  9 20  1  0  0  0  0
  9 23  1  0  0  0  0
  9 47  1  0  0  0  0
 10 15  1  0  0  0  0
 10 23  2  0  0  0  0
 11 19  1  0  0  0  0
 11 31  1  0  0  0  0
 11 49  1  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 12 20  1  0  0  0  0
 13 24  2  0  0  0  0
 13 25  1  0  0  0  0
 14 15  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 30  2  0  0  0  0
 16 22  1  0  0  0  0
 16 37  1  0  0  0  0
 17 21  2  0  0  0  0
 17 38  1  0  0  0  0
 18 26  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 27  2  0  0  0  0
 19 28  1  0  0  0  0
 21 29  1  0  0  0  0
 22 29  2  0  0  0  0
 24 27  1  0  0  0  0
 24 42  1  0  0  0  0
 25 28  2  0  0  0  0
 25 43  1  0  0  0  0
 27 44  1  0  0  0  0
 28 45  1  0  0  0  0
 29 46  1  0  0  0  0
 30 48  1  0  0  0  0
 31 34  1  0  0  0  0
 32 50  1  0  0  0  0
 32 51  1  0  0  0  0
 32 52  1  0  0  0  0
 33 53  1  0  0  0  0
 33 54  1  0  0  0  0
 33 55  1  0  0  0  0
 34 56  1  0  0  0  0
 34 57  1  0  0  0  0
 34 58  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44039069

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
680

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uABgAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAAB0AAAHgQQAAAADAyF3gKz15LIFAisAyVydACC+KllKjkJiBUWbMiMJzLkvZuEMSht1Rfo6ae66ByOAACBCAAAAAAAAQIQAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[4-[[2-(4-acetamidoanilino)-2-oxo-ethyl]sulfanylmethyl]thiazol-2-yl]-3,5-dimethoxy-benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[4-[[[2-(4-acetamidoanilino)-2-oxoethyl]thio]methyl]-2-thiazolyl]-3,5-dimethoxybenzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[4-[[2-(4-acetamidoanilino)-2-oxoethyl]sulfanylmethyl]-1,3-thiazol-2-yl]-3,5-dimethoxybenzamide

> <PUBCHEM_IUPAC_NAME>
N-[4-[[2-(4-acetamidoanilino)-2-oxoethyl]sulfanylmethyl]-1,3-thiazol-2-yl]-3,5-dimethoxybenzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[4-[[2-[(4-acetamidophenyl)amino]-2-oxidanylidene-ethyl]sulfanylmethyl]-1,3-thiazol-2-yl]-3,5-dimethoxy-benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[4-[[[2-(4-acetamidoanilino)-2-keto-ethyl]thio]methyl]thiazol-2-yl]-3,5-dimethoxy-benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H24N4O5S2/c1-14(28)24-16-4-6-17(7-5-16)25-21(29)13-33-11-18-12-34-23(26-18)27-22(30)15-8-19(31-2)10-20(9-15)32-3/h4-10,12H,11,13H2,1-3H3,(H,24,28)(H,25,29)(H,26,27,30)

> <PUBCHEM_IUPAC_INCHIKEY>
RLXCGWWJVZZVGU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.6

> <PUBCHEM_EXACT_MASS>
500.11881223

> <PUBCHEM_MOLECULAR_FORMULA>
C23H24N4O5S2

> <PUBCHEM_MOLECULAR_WEIGHT>
500.6

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

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

> <PUBCHEM_CACTVS_TPSA>
172

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
500.11881223

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <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>
10  15  8
10  23  8
12  16  8
12  17  8
13  24  8
13  25  8
15  30  8
16  22  8
17  21  8
19  27  8
19  28  8
2  23  8
2  30  8
21  29  8
22  29  8
24  27  8
25  28  8

$$$$