44039354
  -OEChem-04252411012D

 59 61  0     0  0  0  0  0  0999 V2000
    6.1452    1.1333    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7320   -3.1281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2870    7.3191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3317    2.9604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.1281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2731   -1.5403    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9140    3.6649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.6281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4641   -2.1281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7329    1.9423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5072    4.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9641   -0.5892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3262    2.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5127    4.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0950    5.3874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7320   -8.1281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -6.1281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -6.1281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8748    8.1281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -4.8181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9826   -0.2262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0010   -3.4381    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1636    1.4963    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2469    2.2890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5997   -0.0877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5306    3.6001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1483    4.1814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7116    5.3226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4894    5.6613    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0527    6.8026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220   -7.5912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0420   -8.6650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -5.5912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -5.8181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3732    8.4925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 22  1  0  0  0  0
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  4 32  1  0  0  0  0
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  7 34  1  0  0  0  0
  8 25  2  0  0  0  0
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  9 21  1  0  0  0  0
  9 39  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
44039354

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
638

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
11

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABgAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAAB0AAAHgQQAAAADAyF3gKz15LIFAisAyVydACC+KllKjkJiBUW7MiNJzLkvZuEMSpt1Rfq6ae6/B7OIEABCAAAQABAgAIQAACAAAAAAAAAAA==

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

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

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

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

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3,4,5-trimethoxy-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]-3,4,5-trimethoxy-benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H25N3O6S2/c1-29-17-7-5-15(6-8-17)24-20(27)13-33-11-16-12-34-23(25-16)26-22(28)14-9-18(30-2)21(32-4)19(10-14)31-3/h5-10,12H,11,13H2,1-4H3,(H,24,27)(H,25,26,28)

> <PUBCHEM_IUPAC_INCHIKEY>
IDHFUKZLQFANLU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
503.11847787

> <PUBCHEM_MOLECULAR_FORMULA>
C23H25N3O6S2

> <PUBCHEM_MOLECULAR_WEIGHT>
503.6

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

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

> <PUBCHEM_CACTVS_TPSA>
162

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
503.11847787

> <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  19  8
10  21  8
12  16  8
12  17  8
13  14  8
13  15  8
14  16  8
15  17  8
19  24  8
2  21  8
2  24  8
23  26  8
23  27  8
26  29  8
27  30  8
28  29  8
28  30  8

$$$$