60569093
  -OEChem-04232413292D

 57 59  0     1  0  0  0  0  0999 V2000
    5.4071   -0.2542    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.2791    2.4195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.8419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.8419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8505    2.9149    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    6.6804    1.4014    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7891   -0.2542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2627    2.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8450    2.8104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2682    2.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4328    3.6194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4437    3.8284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6859    1.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981    0.6969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4273    3.5148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0260    4.5329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981    0.6969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.8419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.8419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0151    4.3239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6138    5.3419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.3419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6084    5.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.3419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5103    1.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.3419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.8419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.3419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.3419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -5.3419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0918    1.5099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8199    1.8341    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6741    2.2144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4022    2.5386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4391    2.8064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7109    2.4822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0101    4.0806    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1916    4.3948    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8773    3.5763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9326    0.8350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6795    2.9484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4094    4.5977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6317    4.2591    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3617    5.9083    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -2.0319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9728    5.7390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.0319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0119    1.8703    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1459    2.0075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0087    1.1415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.6519    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -2.8050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.0319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -3.8789    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541   -5.8789    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -5.6519    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741   -4.8050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 18  1  0  0  0  0
  2 13  2  0  0  0  0
  3 26  1  0  0  0  0
  3 29  1  0  0  0  0
  4 27  1  0  0  0  0
  4 30  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  6 10  1  0  0  0  0
  6 13  1  0  0  0  0
  6 40  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  2  0  0  0  0
  8 10  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 11  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 14  1  0  0  0  0
 14 17  2  0  0  0  0
 15 20  1  0  0  0  0
 15 41  1  0  0  0  0
 16 21  2  0  0  0  0
 16 42  1  0  0  0  0
 17 25  1  0  0  0  0
 18 19  1  0  0  0  0
 19 22  2  0  0  0  0
 19 24  1  0  0  0  0
 20 23  2  0  0  0  0
 20 43  1  0  0  0  0
 21 23  1  0  0  0  0
 21 44  1  0  0  0  0
 22 26  1  0  0  0  0
 22 45  1  0  0  0  0
 23 46  1  0  0  0  0
 24 28  2  0  0  0  0
 24 47  1  0  0  0  0
 25 48  1  0  0  0  0
 25 49  1  0  0  0  0
 25 50  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  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 55  1  0  0  0  0
 30 56  1  0  0  0  0
 30 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60569093

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
532

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAAB0AAAHgQQAAAADAzB3gYyh5PIFAisAyVyVACC+KBlKDgImLU+zNgNZrrk8RuUMapk1hHqqUew0BIOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-[benzyl(methyl)amino]ethyl]-2-(3,4-dimethoxyphenyl)-4-methyl-thiazole-5-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-(3,4-dimethoxyphenyl)-4-methyl-N-[2-[methyl-(phenylmethyl)amino]ethyl]-5-thiazolecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-[benzyl(methyl)amino]ethyl]-2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-[2-[benzyl(methyl)amino]ethyl]-2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(3,4-dimethoxyphenyl)-4-methyl-N-[2-[methyl-(phenylmethyl)amino]ethyl]-1,3-thiazole-5-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-[benzyl(methyl)amino]ethyl]-2-(3,4-dimethoxyphenyl)-4-methyl-thiazole-5-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H27N3O3S/c1-16-21(22(27)24-12-13-26(2)15-17-8-6-5-7-9-17)30-23(25-16)18-10-11-19(28-3)20(14-18)29-4/h5-11,14H,12-13,15H2,1-4H3,(H,24,27)

> <PUBCHEM_IUPAC_INCHIKEY>
ISNIGLZBZZJGGL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.1

> <PUBCHEM_EXACT_MASS>
425.17731291

> <PUBCHEM_MOLECULAR_FORMULA>
C23H27N3O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
425.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(SC(=N1)C2=CC(=C(C=C2)OC)OC)C(=O)NCCN(C)CC3=CC=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(SC(=N1)C2=CC(=C(C=C2)OC)OC)C(=O)NCCN(C)CC3=CC=CC=C3

> <PUBCHEM_CACTVS_TPSA>
91.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
425.17731291

> <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  14  8
1  18  8
11  15  8
11  16  8
14  17  8
15  20  8
16  21  8
19  22  8
19  24  8
20  23  8
21  23  8
22  26  8
24  28  8
26  27  8
27  28  8
7  17  8
7  18  8

$$$$