51266842
  -OEChem-05142400102D

 52 53  0     0  0  0  0  0  0999 V2000
    5.4071   -1.3245    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1537    3.7762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9116    1.4537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.9123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.9123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5549    4.7942    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3292    2.1581    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7891   -1.3245    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9672    5.6033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3794    6.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1581    5.0155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7360    3.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5103    0.4356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9170    1.3491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981   -0.3734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7320   -3.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.9123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -6.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8810    6.7767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0149    6.9139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8778    6.0479    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1406    5.6895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2778    6.5555    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4117    6.6926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7937    5.5171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6565    4.6510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5226    4.5139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1715    4.8591    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2500    2.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1667    3.5177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7126    2.0933    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9963    0.7823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0796   -0.0104    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4625    0.1282    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -3.1023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.1023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.7223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -3.8754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.1023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -4.9492    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541   -6.9492    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -6.7223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741   -5.8754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
  2 13  2  0  0  0  0
  3 16  2  0  0  0  0
  4 23  1  0  0  0  0
  4 26  1  0  0  0  0
  5 24  1  0  0  0  0
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  6  9  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
51266842

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
512

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABwAAAHgQQAAAADIzF3gayh5LIFAisAyVyVACC+KBhKjgIiLW+rJgNZrqk9TuUMCpk1hGqqAew0BIOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-(tert-butylamino)-2-oxo-ethyl]-2-[2-(3,4-dimethoxyphenyl)thiazol-4-yl]acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-(tert-butylamino)-2-oxoethyl]-2-[2-(3,4-dimethoxyphenyl)-4-thiazolyl]acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-(<I>tert</I>-butylamino)-2-oxoethyl]-2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetamide

> <PUBCHEM_IUPAC_NAME>
N-[2-(tert-butylamino)-2-oxoethyl]-2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-(tert-butylamino)-2-oxidanylidene-ethyl]-2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-(tert-butylamino)-2-keto-ethyl]-2-[2-(3,4-dimethoxyphenyl)thiazol-4-yl]acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H25N3O4S/c1-19(2,3)22-17(24)10-20-16(23)9-13-11-27-18(21-13)12-6-7-14(25-4)15(8-12)26-5/h6-8,11H,9-10H2,1-5H3,(H,20,23)(H,22,24)

> <PUBCHEM_IUPAC_INCHIKEY>
JBAJOBJCPNEAKO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.1

> <PUBCHEM_EXACT_MASS>
391.15657746

> <PUBCHEM_MOLECULAR_FORMULA>
C19H25N3O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
391.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(C)NC(=O)CNC(=O)CC1=CSC(=N1)C2=CC(=C(C=C2)OC)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(C)NC(=O)CNC(=O)CC1=CSC(=N1)C2=CC(=C(C=C2)OC)OC

> <PUBCHEM_CACTVS_TPSA>
118

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
391.15657746

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
1  19  8
1  20  8
17  20  8
18  21  8
18  22  8
21  23  8
22  25  8
23  24  8
24  25  8
8  17  8
8  19  8

$$$$