60613060
  -OEChem-05102422242D

 41 42  0     0  0  0  0  0  0999 V2000
    6.2479   -0.4632    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7069   -4.0510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4389   -5.0510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7524    2.3149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1701    3.0194    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6299   -0.4632    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013    5.5510    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.5329    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3511    1.2969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9389    0.4878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4389   -2.0510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4389   -1.0510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7579    2.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5729   -2.5510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9389    0.4878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3050   -2.5510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5729   -3.5510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4389   -4.0510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3050   -3.5510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5768    3.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1756    2.9149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9890    4.7420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878    3.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8408   -3.5510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3050   -5.5510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8371    1.6436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9204    0.8509    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0360   -2.2410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3034    0.9894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8419   -2.2410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0908    3.5863    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0075    4.3790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6183    2.6431    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3465    2.3189    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8419   -3.8610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1508   -3.0141    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3039   -3.2410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5308   -4.0879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9950   -6.0879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8419   -5.8610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6150   -5.0141    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 15  1  0  0  0  0
  2 17  1  0  0  0  0
  2 24  1  0  0  0  0
  3 18  1  0  0  0  0
  3 25  1  0  0  0  0
  4 13  2  0  0  0  0
  5 13  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  2  0  0  0  0
  7 22  3  0  0  0  0
  8 23  3  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 15  2  0  0  0  0
 11 12  1  0  0  0  0
 11 14  2  0  0  0  0
 11 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 28  1  0  0  0  0
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 16 19  2  0  0  0  0
 16 30  1  0  0  0  0
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 18 19  1  0  0  0  0
 19 35  1  0  0  0  0
 20 22  1  0  0  0  0
 20 31  1  0  0  0  0
 20 32  1  0  0  0  0
 21 23  1  0  0  0  0
 21 33  1  0  0  0  0
 21 34  1  0  0  0  0
 24 36  1  0  0  0  0
 24 37  1  0  0  0  0
 24 38  1  0  0  0  0
 25 39  1  0  0  0  0
 25 40  1  0  0  0  0
 25 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60613060

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
537

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sABAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABwAAAHgQAAAAADAzF3gayh5MIFAi8ByVyVACC+KBhKjgIiDU+rJgNJrqk9RuEMCpkxhGqqAew0BIOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

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

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

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

> <PUBCHEM_IUPAC_NAME>
N,N-bis(cyanomethyl)-2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetamide

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H16N4O3S/c1-23-14-4-3-12(9-15(14)24-2)17-20-13(11-25-17)10-16(22)21(7-5-18)8-6-19/h3-4,9,11H,7-8,10H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
YVSNAAIUUQHIDO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.6

> <PUBCHEM_EXACT_MASS>
356.09431156

> <PUBCHEM_MOLECULAR_FORMULA>
C17H16N4O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
356.4

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

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

> <PUBCHEM_CACTVS_TPSA>
128

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
356.09431156

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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  12  8
1  15  8
10  15  8
11  14  8
11  16  8
14  17  8
16  19  8
17  18  8
18  19  8
6  10  8
6  12  8

$$$$