56492454
  -OEChem-04252406432D

 58 61  0     1  0  0  0  0  0999 V2000
    6.2038    5.1583    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7524   -0.1139    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0992    6.1528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0128    5.7460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5659    1.7131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5204   -4.6528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2524   -5.6528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3903    3.3312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1646    0.6951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434   -1.0650    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8025    4.1402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3848    3.4357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2092    5.0537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7916    4.3492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9836    2.4176    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.9890    2.3131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5714    1.6086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823    1.3996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013    3.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878    1.2950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4067    3.0176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.1040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7524   -0.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2524   -1.6528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0614   -1.0650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2524   -2.6528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3864   -3.1528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1184   -3.1528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3864   -4.1528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1184   -4.1528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2524   -4.6528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6543   -4.1528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1184   -6.1528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2885    4.4869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3718    3.6942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3416    2.8172    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9864    3.2857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2525    5.6722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6077    5.2037    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3056    4.0026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2222    4.7952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6002    2.4824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9467    0.8980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6534    3.6885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5480    0.6303    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3356    0.7286    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0423    3.5192    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834    2.0392    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6511   -1.2566    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8494   -2.8428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6554   -2.8428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6554   -4.4628    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9643   -3.6158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1174   -3.8428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3443   -4.6897    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8084   -6.6897    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6554   -6.4628    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4284   -5.6158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  2 23  1  0  0  0  0
  2 25  1  0  0  0  0
  5 17  2  0  0  0  0
  6 29  1  0  0  0  0
  6 32  1  0  0  0  0
  7 31  1  0  0  0  0
  7 33  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 15  1  0  0  0  0
  9 17  1  0  0  0  0
  9 23  1  0  0  0  0
  9 45  1  0  0  0  0
 10 23  2  0  0  0  0
 10 24  1  0  0  0  0
 11 13  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
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 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 42  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 18 20  1  0  0  0  0
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 19 21  2  0  0  0  0
 19 44  1  0  0  0  0
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 24 26  1  0  0  0  0
 25 49  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
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 30 31  1  0  0  0  0
 30 52  1  0  0  0  0
 32 53  1  0  0  0  0
 32 54  1  0  0  0  0
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 33 57  1  0  0  0  0
 33 58  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56492454

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
742

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABgAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAAAB0AAAHgQQAAAADCzF3gazl5PIFAqsAyVydHDC+KlhKjkJiDW+rJiNZrKkvTuUMCps0ROqqCe42LOOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[4-(3,4-dimethoxyphenyl)thiazol-2-yl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenyl-acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[4-(3,4-dimethoxyphenyl)-2-thiazolyl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylacetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylacetamide

> <PUBCHEM_IUPAC_NAME>
N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylacetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[1,1-bis(oxidanylidene)-1,4-thiazinan-4-yl]-N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-phenyl-ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(1,1-diketo-1,4-thiazinan-4-yl)-N-[4-(3,4-dimethoxyphenyl)thiazol-2-yl]-2-phenyl-acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H25N3O5S2/c1-30-19-9-8-17(14-20(19)31-2)18-15-32-23(24-18)25-22(27)21(16-6-4-3-5-7-16)26-10-12-33(28,29)13-11-26/h3-9,14-15,21H,10-13H2,1-2H3,(H,24,25,27)

> <PUBCHEM_IUPAC_INCHIKEY>
RYSZXNQFEBQAMX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3

> <PUBCHEM_EXACT_MASS>
487.12356325

> <PUBCHEM_MOLECULAR_FORMULA>
C23H25N3O5S2

> <PUBCHEM_MOLECULAR_WEIGHT>
487.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C(C=C1)C2=CSC(=N2)NC(=O)C(C3=CC=CC=C3)N4CCS(=O)(=O)CC4)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C(C=C1)C2=CSC(=N2)NC(=O)C(C3=CC=CC=C3)N4CCS(=O)(=O)CC4)OC

> <PUBCHEM_CACTVS_TPSA>
134

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
487.12356325

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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  23  8
10  24  8
15  17  3
16  18  8
16  19  8
18  20  8
19  21  8
2  23  8
2  25  8
20  22  8
21  22  8
24  25  8
26  27  8
26  28  8
27  29  8
28  30  8
29  31  8
30  31  8

$$$$