24892239
  -OEChem-04232422302D

 54 56  0     0  0  0  0  0  0999 V2000
    4.7421    0.3766    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.0208   -1.3835    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2318   -4.4713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9638   -7.4713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0978   -2.9713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5665    1.9946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0179    7.2668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9677    3.0127    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6166    6.2487    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8298   -2.9713    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6389   -1.3835    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3298   -0.4325    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9638   -4.4713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0978   -4.9713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3800    3.8217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2044    5.4397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8298   -4.9713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0978   -5.9713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9638   -6.4713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3854    3.7172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7867    4.7352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7976    4.5262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1989    5.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8298   -5.9713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9638   -3.4713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5610    2.0991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1488    1.2901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8298   -1.9713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3298   -0.4325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0233    7.1623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3657   -4.9713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8298   -7.9713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4356    7.9713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3668   -4.6613    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5609   -6.2813    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1333    3.1508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4033    4.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1810    4.4614    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4511    6.1106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3668   -6.2813    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5844    3.0775    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6628    0.9434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5795    1.7361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    6.1839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3668   -3.2813    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0557   -4.4344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8288   -5.2813    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6757   -5.5082    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5198   -8.5082    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3668   -8.2813    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1398   -7.4344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9372    8.3357    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0711    8.4729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9340    7.6069    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 29  1  0  0  0  0
  2 28  1  0  0  0  0
  2 29  1  0  0  0  0
  3 14  1  0  0  0  0
  3 31  1  0  0  0  0
  4 19  1  0  0  0  0
  4 32  1  0  0  0  0
  5 25  2  0  0  0  0
  6 26  2  0  0  0  0
  7 30  2  0  0  0  0
  8 15  1  0  0  0  0
  8 26  1  0  0  0  0
  8 41  1  0  0  0  0
  9 16  1  0  0  0  0
  9 30  1  0  0  0  0
  9 44  1  0  0  0  0
 10 25  1  0  0  0  0
 10 28  1  0  0  0  0
 10 45  1  0  0  0  0
 11 12  1  0  0  0  0
 11 28  2  0  0  0  0
 12 29  2  0  0  0  0
 13 14  2  0  0  0  0
 13 17  1  0  0  0  0
 13 25  1  0  0  0  0
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 16 23  1  0  0  0  0
 17 24  2  0  0  0  0
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 21 37  1  0  0  0  0
 22 38  1  0  0  0  0
 23 39  1  0  0  0  0
 24 40  1  0  0  0  0
 26 27  1  0  0  0  0
 27 42  1  0  0  0  0
 27 43  1  0  0  0  0
 30 33  1  0  0  0  0
 31 46  1  0  0  0  0
 31 47  1  0  0  0  0
 31 48  1  0  0  0  0
 32 49  1  0  0  0  0
 32 50  1  0  0  0  0
 32 51  1  0  0  0  0
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 33 53  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
24892239

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
679

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uABgAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAAB0AAAHgQYAAAADAyF2AKz1oLABAiuAiVScACSCQJlIhkNiAEGbMiMJzbEvZuEMWh39RfI6YeY/C7OIACACAAIAABAAQAQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[5-[2-(4-acetamidoanilino)-2-oxo-ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2,4-dimethoxy-benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[5-[[2-(4-acetamidoanilino)-2-oxoethyl]thio]-1,3,4-thiadiazol-2-yl]-2,4-dimethoxybenzamide

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[5-[[2-(4-acetamidoanilino)-2-keto-ethyl]thio]-1,3,4-thiadiazol-2-yl]-2,4-dimethoxy-benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H21N5O5S2/c1-12(27)22-13-4-6-14(7-5-13)23-18(28)11-32-21-26-25-20(33-21)24-19(29)16-9-8-15(30-2)10-17(16)31-3/h4-10H,11H2,1-3H3,(H,22,27)(H,23,28)(H,24,25,29)

> <PUBCHEM_IUPAC_INCHIKEY>
NWBDQDPCRZKYGR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.4

> <PUBCHEM_EXACT_MASS>
487.09841113

> <PUBCHEM_MOLECULAR_FORMULA>
C21H21N5O5S2

> <PUBCHEM_MOLECULAR_WEIGHT>
487.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)NC1=CC=C(C=C1)NC(=O)CSC2=NN=C(S2)NC(=O)C3=C(C=C(C=C3)OC)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)NC1=CC=C(C=C1)NC(=O)CSC2=NN=C(S2)NC(=O)C3=C(C=C(C=C3)OC)OC

> <PUBCHEM_CACTVS_TPSA>
185

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
487.09841113

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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  12  8
11  28  8
12  29  8
13  14  8
13  17  8
14  18  8
15  20  8
15  21  8
16  22  8
16  23  8
17  24  8
18  19  8
19  24  8
2  28  8
2  29  8
20  22  8
21  23  8

$$$$