53299903
  -OEChem-05241319422D

 57 60  0     0  0  0  0  0  0999 V2000
    6.9881    2.6182    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4190    0.4071    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.9772    2.4092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5759    3.4272    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2972    1.6672    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0068   -0.4019    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9190    1.9459    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1590    1.6672    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0068   -0.4019    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3158   -1.3530    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1582    4.1317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7460    4.9408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9672    3.5440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3492    4.7195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5704    3.3227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6791    1.6672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9881    2.6182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7281    1.3582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4881    1.0794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4190    0.4071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1100    1.3582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4881    0.0794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6978   -1.3530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5068   -1.9408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5068   -2.9408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511    2.6453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6408   -3.4408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3728   -3.4408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.9543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6408   -4.4408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3728   -4.4408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5068   -4.9408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2476    4.5763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1104    5.4424    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2444    5.3052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6028    3.0424    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4688    3.1795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3317    4.0455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7136    5.2211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8476    5.0840    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9848    4.2179    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3237    3.9936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8681    0.0794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4881   -0.5406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1081    0.0794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1082   -1.5446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6982    1.2523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5707    2.6670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0373    3.2593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1039   -3.1308    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9098   -3.1308    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1916    3.5440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103    3.1459    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8084    2.3647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1039   -4.7508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9098   -4.7508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5068   -5.5608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  2 20  1  0  0  0  0
  2 21  1  0  0  0  0
  3 15  2  0  0  0  0
  4 15  1  0  0  0  0
  4 17  1  0  0  0  0
  4 42  1  0  0  0  0
  5 17  2  0  0  0  0
  5 19  1  0  0  0  0
  6  9  1  0  0  0  0
  6 20  1  0  0  0  0
  6 23  1  0  0  0  0
  7 18  1  0  0  0  0
  7 21  2  0  0  0  0
  8 21  1  0  0  0  0
  8 26  1  0  0  0  0
  8 47  1  0  0  0  0
  9 10  2  0  0  0  0
 10 24  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 22  1  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
 22 45  1  0  0  0  0
 23 24  2  0  0  0  0
 23 46  1  0  0  0  0
 24 25  1  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
 26 29  1  0  0  0  0
 26 48  1  0  0  0  0
 26 49  1  0  0  0  0
 27 30  1  0  0  0  0
 27 50  1  0  0  0  0
 28 31  2  0  0  0  0
 28 51  1  0  0  0  0
 29 52  1  0  0  0  0
 29 53  1  0  0  0  0
 29 54  1  0  0  0  0
 30 32  2  0  0  0  0
 30 55  1  0  0  0  0
 31 32  1  0  0  0  0
 31 56  1  0  0  0  0
 32 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53299903

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
642

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oABgAAAAAAAAAAAAAAAAAWLFgAAwAAAAAAAAAAAB/AAAHgQYAAAADgjB3gQ/kZLIEAiuAzV3dACC9K1xmjkZmLU4dJiIYOLg2RGUIAhokQLIyCcQgIAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[5-[2-(ethylamino)-5-(4-phenyltriazol-1-yl)thiazol-4-yl]-4-methyl-thiazol-2-yl]-2,2-dimethyl-propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[5-[2-(ethylamino)-5-(4-phenyl-1-triazolyl)-4-thiazolyl]-4-methyl-2-thiazolyl]-2,2-dimethylpropanamide

> <PUBCHEM_IUPAC_NAME>
N-[5-[2-(ethylamino)-5-(4-phenyltriazol-1-yl)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]-2,2-dimethylpropanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[5-[2-(ethylamino)-5-(4-phenyl-1,2,3-triazol-1-yl)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]-2,2-dimethyl-propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[5-[2-(ethylamino)-5-(4-phenyltriazol-1-yl)thiazol-4-yl]-4-methyl-thiazol-2-yl]-2,2-dimethyl-propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H25N7OS2/c1-6-23-20-25-16(17-13(2)24-21(31-17)26-19(30)22(3,4)5)18(32-20)29-12-15(27-28-29)14-10-8-7-9-11-14/h7-12H,6H2,1-5H3,(H,23,25)(H,24,26,30)

> <PUBCHEM_IUPAC_INCHIKEY>
ZBEGUWVJHMOTRQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.1

> <PUBCHEM_EXACT_MASS>
467.1562

> <PUBCHEM_MOLECULAR_FORMULA>
C22H25N7OS2

> <PUBCHEM_MOLECULAR_WEIGHT>
467.6102

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCNC1=NC(=C(S1)N2C=C(N=N2)C3=CC=CC=C3)C4=C(N=C(S4)NC(=O)C(C)(C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCNC1=NC(=C(S1)N2C=C(N=N2)C3=CC=CC=C3)C4=C(N=C(S4)NC(=O)C(C)(C)C)C

> <PUBCHEM_CACTVS_TPSA>
154

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
467.1562

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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>
6

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  16  8
1  17  8
10  24  8
16  19  8
18  20  8
2  20  8
2  21  8
23  24  8
25  27  8
25  28  8
27  30  8
28  31  8
30  32  8
31  32  8
5  17  8
5  19  8
6  23  8
6  9  8
7  18  8
7  21  8
9  10  8

$$$$