60571217
  -OEChem-05072410402D

 48 50  0     1  0  0  0  0  0999 V2000
    5.4071   -0.5677    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5158    1.0878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.1555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.1555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9170    2.1059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7891   -0.5677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5494    5.6555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3292    2.9149    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7360    3.8284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3347    2.8104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5103    1.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9116    2.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981    0.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1482    4.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7305    3.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.1555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.1555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981    0.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5549    5.5510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1372    4.8465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.1555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -5.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0771    2.3485    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2699    3.4270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7181    2.7456    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3995    2.1938    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9764    1.5938    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5282    2.2752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8467    2.8270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5316    4.5726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0949    3.4314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4625    0.8849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1905    6.0526    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7538    4.9113    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -2.3455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.3455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.9655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -3.1186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.3455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -4.1925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541   -6.1925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -5.9655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741   -5.1186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 18  1  0  0  0  0
  2 11  2  0  0  0  0
  3 23  1  0  0  0  0
  3 26  1  0  0  0  0
  4 24  1  0  0  0  0
  4 27  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 16  2  0  0  0  0
  7 19  2  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 13  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 18  2  0  0  0  0
 14 19  1  0  0  0  0
 14 35  1  0  0  0  0
 15 20  2  0  0  0  0
 15 36  1  0  0  0  0
 16 17  1  0  0  0  0
 17 21  2  0  0  0  0
 17 22  1  0  0  0  0
 18 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 23  1  0  0  0  0
 21 40  1  0  0  0  0
 22 25  2  0  0  0  0
 22 41  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 42  1  0  0  0  0
 26 43  1  0  0  0  0
 26 44  1  0  0  0  0
 26 45  1  0  0  0  0
 27 46  1  0  0  0  0
 27 47  1  0  0  0  0
 27 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60571217

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
489

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAAAB8AAAHgQAAAAADCzF3ga+h5MIFAisAzV3VACC+KB3KjgI2DW+7NgNZuLksbuUMCpkxhHq6Iew0BIOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(3,4-dimethoxyphenyl)-N-methyl-N-[1-(4-pyridyl)ethyl]thiazole-4-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-(3,4-dimethoxyphenyl)-N-methyl-N-(1-pyridin-4-ylethyl)-4-thiazolecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(3,4-dimethoxyphenyl)-<I>N</I>-methyl-<I>N</I>-(1-pyridin-4-ylethyl)-1,3-thiazole-4-carboxamide

> <PUBCHEM_IUPAC_NAME>
2-(3,4-dimethoxyphenyl)-N-methyl-N-(1-pyridin-4-ylethyl)-1,3-thiazole-4-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(3,4-dimethoxyphenyl)-N-methyl-N-(1-pyridin-4-ylethyl)-1,3-thiazole-4-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(3,4-dimethoxyphenyl)-N-methyl-N-[1-(4-pyridyl)ethyl]thiazole-4-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H21N3O3S/c1-13(14-7-9-21-10-8-14)23(2)20(24)16-12-27-19(22-16)15-5-6-17(25-3)18(11-15)26-4/h5-13H,1-4H3

> <PUBCHEM_IUPAC_INCHIKEY>
VVYCFVLJHIOABQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.2

> <PUBCHEM_EXACT_MASS>
383.13036271

> <PUBCHEM_MOLECULAR_FORMULA>
C20H21N3O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
383.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C1=CC=NC=C1)N(C)C(=O)C2=CSC(=N2)C3=CC(=C(C=C3)OC)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C1=CC=NC=C1)N(C)C(=O)C2=CSC(=N2)C3=CC(=C(C=C3)OC)OC

> <PUBCHEM_CACTVS_TPSA>
92.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
383.13036271

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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  18  8
14  19  8
15  20  8
17  21  8
17  22  8
21  23  8
22  25  8
23  24  8
24  25  8
6  13  8
6  16  8
7  19  8
7  20  8
8  10  3
9  14  8
9  15  8

$$$$