60609929
  -OEChem-04262418322D

 52 54  0     0  0  0  0  0  0999 V2000
    7.4682   -0.9200    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.9726    1.8582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9271   -4.5078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6591   -5.5078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3903    2.5626    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8501   -0.9200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0282    6.0078    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.3355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7970    3.4762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1591    0.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9890    1.5446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6591   -1.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1591    0.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2147    4.1807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6160    5.1988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7931   -3.0078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252   -3.0078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7931   -4.0078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6270    4.9897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6591   -4.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0337    5.9032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -4.0078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252   -6.0078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3110    3.1295    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2277    3.9222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4390    3.0766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7942    2.6081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0573    1.1868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1407    0.3941    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9458    0.9261    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5906    1.3946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2326    5.2636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2562   -2.6978    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0621   -2.6978    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0621   -4.3178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7511   -4.5447    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0621   -6.3178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8352   -5.4708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 18  1  0  0  0  0
  2 11  2  0  0  0  0
  3 23  1  0  0  0  0
  3 29  1  0  0  0  0
  4 25  1  0  0  0  0
  4 30  1  0  0  0  0
  5  9  1  0  0  0  0
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  5 11  1  0  0  0  0
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  7 20  1  0  0  0  0
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  8 27  3  0  0  0  0
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  9 32  1  0  0  0  0
 10 15  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
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 12 14  1  0  0  0  0
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 12 36  1  0  0  0  0
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 13 20  2  0  0  0  0
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 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
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 26 45  1  0  0  0  0
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 29 47  1  0  0  0  0
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 30 51  1  0  0  0  0
 30 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60609929

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
598

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sABAAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAAAB8AAAHgQAAAAADAzF3ga+h5MIFAi8BzV3VACC+KBxKjgI2DU+7JgNpvrk9ZuEMCpkxhHq6Aew0BIOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(2-cyanoethyl)-2-[2-(3,4-dimethoxyphenyl)thiazol-4-yl]-N-(3-pyridylmethyl)acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(2-cyanoethyl)-2-[2-(3,4-dimethoxyphenyl)-4-thiazolyl]-N-(3-pyridinylmethyl)acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(2-cyanoethyl)-2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-<I>N</I>-(pyridin-3-ylmethyl)acetamide

> <PUBCHEM_IUPAC_NAME>
N-(2-cyanoethyl)-2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-N-(pyridin-3-ylmethyl)acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(2-cyanoethyl)-2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-N-(pyridin-3-ylmethyl)ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(2-cyanoethyl)-2-[2-(3,4-dimethoxyphenyl)thiazol-4-yl]-N-(3-pyridylmethyl)acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H22N4O3S/c1-28-19-7-6-17(11-20(19)29-2)22-25-18(15-30-22)12-21(27)26(10-4-8-23)14-16-5-3-9-24-13-16/h3,5-7,9,11,13,15H,4,10,12,14H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
UHQGISBLLZNOFC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.1

> <PUBCHEM_EXACT_MASS>
422.14126175

> <PUBCHEM_MOLECULAR_FORMULA>
C22H22N4O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
422.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C(C=C1)C2=NC(=CS2)CC(=O)N(CCC#N)CC3=CN=CC=C3)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C(C=C1)C2=NC(=CS2)CC(=O)N(CCC#N)CC3=CN=CC=C3)OC

> <PUBCHEM_CACTVS_TPSA>
117

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
422.14126175

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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  16  8
1  18  8
13  19  8
13  20  8
14  18  8
17  21  8
17  22  8
19  24  8
21  23  8
22  26  8
23  25  8
24  28  8
25  26  8
6  14  8
6  16  8
7  20  8
7  28  8

$$$$