60555413
  -OEChem-04262407002D

 49 50  0     1  0  0  0  0  0999 V2000
    5.4071    0.5549    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.2791    3.2285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.0329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.0329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6804    2.2104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7891    0.5549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4383    4.5329    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2682    3.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2627    2.9149    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.0871    1.2969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6859    2.3149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981    1.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6694    2.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981    1.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0816    1.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8505    3.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5103    2.3149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.5329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.5329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.5329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4391    3.6154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7109    3.2912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8793    2.8501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4855    1.1469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1304    0.6784    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1030    1.7492    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9216    1.4350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2358    2.2535    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0168    0.5757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6982    1.1275    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1464    1.8089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0119    2.6794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1459    2.8165    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0087    1.9505    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.2229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.2229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.8429    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.9960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.2229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -3.0699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541   -5.0699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.8429    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741   -3.9960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 16  1  0  0  0  0
  2 11  2  0  0  0  0
  3 22  1  0  0  0  0
  3 25  1  0  0  0  0
  4 23  1  0  0  0  0
  4 26  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 14  1  0  0  0  0
  6 16  2  0  0  0  0
  7 18  3  0  0  0  0
  8  9  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 13  1  0  0  0  0
  9 18  1  0  0  0  0
  9 29  1  0  0  0  0
 10 15  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 12  1  0  0  0  0
 12 14  2  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 19  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 17  1  0  0  0  0
 17 20  2  0  0  0  0
 17 21  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 20 22  1  0  0  0  0
 20 41  1  0  0  0  0
 21 24  2  0  0  0  0
 21 42  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 43  1  0  0  0  0
 25 44  1  0  0  0  0
 25 45  1  0  0  0  0
 25 46  1  0  0  0  0
 26 47  1  0  0  0  0
 26 48  1  0  0  0  0
 26 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60555413

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
523

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABwAAAHgQAAAAADQzB3gYyh5MIFAi8ByVyVACC+KBlKDgImDU+zNgNprrk8RuEMapkxhHqqUew0BIOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(2-cyanopropyl)-2-(3,4-dimethoxyphenyl)-N-ethyl-4-methyl-thiazole-5-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(2-cyanopropyl)-2-(3,4-dimethoxyphenyl)-N-ethyl-4-methyl-5-thiazolecarboxamide

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

> <PUBCHEM_IUPAC_NAME>
N-(2-cyanopropyl)-2-(3,4-dimethoxyphenyl)-N-ethyl-4-methyl-1,3-thiazole-5-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(2-cyanopropyl)-2-(3,4-dimethoxyphenyl)-N-ethyl-4-methyl-1,3-thiazole-5-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(2-cyanopropyl)-2-(3,4-dimethoxyphenyl)-N-ethyl-4-methyl-thiazole-5-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H23N3O3S/c1-6-22(11-12(2)10-20)19(23)17-13(3)21-18(26-17)14-7-8-15(24-4)16(9-14)25-5/h7-9,12H,6,11H2,1-5H3

> <PUBCHEM_IUPAC_INCHIKEY>
UKYLNCNUIGYNQO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
373.14601278

> <PUBCHEM_MOLECULAR_FORMULA>
C19H23N3O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
373.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN(CC(C)C#N)C(=O)C1=C(N=C(S1)C2=CC(=C(C=C2)OC)OC)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN(CC(C)C#N)C(=O)C1=C(N=C(S1)C2=CC(=C(C=C2)OC)OC)C

> <PUBCHEM_CACTVS_TPSA>
104

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
373.14601278

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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  12  8
1  16  8
12  14  8
17  20  8
17  21  8
20  22  8
21  24  8
22  23  8
23  24  8
6  14  8
6  16  8
9  13  3

$$$$