44039351
  -OEChem-04262400462D

 55 57  0     0  0  0  0  0  0999 V2000
    3.9170    0.8833    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4071   -1.7903    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -6.8781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -6.8781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7751    7.0691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.3781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7305    2.7104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.3781    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1482    3.4149    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7891   -1.7903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.8781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5103   -0.0302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7320   -3.8781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -6.3781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -6.3781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.3781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3292    1.6923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5549    4.3284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -6.8781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981   -0.8392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7360    2.6059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5494    4.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9672    5.1374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3684    6.1555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9562    5.3465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3739    6.0510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -7.8781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -7.8781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1874    7.8781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9963    0.3165    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0796   -0.4762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -5.0681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -5.0681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8152    2.0390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8986    1.2463    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -7.4981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.6881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4625   -0.3377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5316    3.3501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9139    3.9314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3505    5.0726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728    5.4113    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0094    6.5526    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8441   -7.8781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -8.4981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0841   -7.8781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -7.8781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -8.4981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200   -7.8781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6890    8.2425    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8229    8.3797    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6858    7.5137    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 20  1  0  0  0  0
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  4 18  1  0  0  0  0
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  5 32  1  0  0  0  0
  6 16  2  0  0  0  0
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  8 40  1  0  0  0  0
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  9 24  1  0  0  0  0
  9 42  1  0  0  0  0
 10 13  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
44039351

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
594

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABgAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAAB0AAAHgQQAAAADAyF3gKz15LIFAisAyVydACC+KllKjkJiBUWbMiMJzLkvZuEMSht1Rfo6ae66ByOAEABCAAAAAAAgAIQAAAAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
3,5-dimethoxy-N-[4-[[[2-(4-methoxyanilino)-2-oxoethyl]thio]methyl]-2-thiazolyl]benzamide

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

> <PUBCHEM_IUPAC_NAME>
3,5-dimethoxy-N-[4-[[2-(4-methoxyanilino)-2-oxoethyl]sulfanylmethyl]-1,3-thiazol-2-yl]benzamide

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H23N3O5S2/c1-28-17-6-4-15(5-7-17)23-20(26)13-31-11-16-12-32-22(24-16)25-21(27)14-8-18(29-2)10-19(9-14)30-3/h4-10,12H,11,13H2,1-3H3,(H,23,26)(H,24,25,27)

> <PUBCHEM_IUPAC_INCHIKEY>
AJTAVJXDTQOIJQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
473.10791319

> <PUBCHEM_MOLECULAR_FORMULA>
C22H23N3O5S2

> <PUBCHEM_MOLECULAR_WEIGHT>
473.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=C(C=C1)NC(=O)CSCC2=CSC(=N2)NC(=O)C3=CC(=CC(=C3)OC)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=C(C=C1)NC(=O)CSCC2=CSC(=N2)NC(=O)C3=CC(=CC(=C3)OC)OC

> <PUBCHEM_CACTVS_TPSA>
152

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
473.10791319

> <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>
10  13  8
10  19  8
11  14  8
11  15  8
13  23  8
14  18  8
15  17  8
17  22  8
18  22  8
2  19  8
2  23  8
21  25  8
21  26  8
25  28  8
26  29  8
27  28  8
27  29  8

$$$$