60403108
  -OEChem-04182419022D

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    6.6547   -0.5677    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.1591    2.2104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1136   -4.1555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8457   -5.1555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5768    2.9149    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0366   -0.5677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7579    1.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1646    2.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3457    0.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9836    3.8284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823    2.8104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8457   -2.1555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3457    0.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3958    4.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9781    3.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9796   -2.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7117   -2.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9796   -3.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8457   -4.1555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9945    3.6194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7117   -3.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8025    5.5510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3848    4.8465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7970    5.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.5148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2476   -3.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7117   -5.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2439    1.5390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3272    0.7463    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0250    2.5386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7532    2.2144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7101    0.8849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7792    4.5726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3425    3.4314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4427   -2.3455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2486   -2.3455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2467    4.1858    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2486   -3.9655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4381    6.0526    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0014    4.9113    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0492    6.2219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6356    4.0164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5576   -3.1186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7106   -3.3455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9376   -4.1925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4017   -6.1925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2486   -5.9655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0217   -5.1186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  2  8  2  0  0  0  0
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  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
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  6  9  1  0  0  0  0
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  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
60403108

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
512

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAAB0AAAHgQAAAAADAzF3gayx5MIFAisAyVyVACC+KBhKjgIiDU+7JgNJrrk9ZuEMCpkxhHq6Aew0BIOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
2-[2-(3,4-dimethoxyphenyl)-4-thiazolyl]-N-phenyl-N-prop-2-enylacetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-<I>N</I>-phenyl-<I>N</I>-prop-2-enylacetamide

> <PUBCHEM_IUPAC_NAME>
2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-N-phenyl-N-prop-2-enylacetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-N-phenyl-N-prop-2-enyl-ethanamide

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H22N2O3S/c1-4-12-24(18-8-6-5-7-9-18)21(25)14-17-15-28-22(23-17)16-10-11-19(26-2)20(13-16)27-3/h4-11,13,15H,1,12,14H2,2-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
OOWWTRXJUXCONJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.2

> <PUBCHEM_EXACT_MASS>
394.13511374

> <PUBCHEM_MOLECULAR_FORMULA>
C22H22N2O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
394.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C(C=C1)C2=NC(=CS2)CC(=O)N(CC=C)C3=CC=CC=C3)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C(C=C1)C2=NC(=CS2)CC(=O)N(CC=C)C3=CC=CC=C3)OC

> <PUBCHEM_CACTVS_TPSA>
79.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
394.13511374

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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  13  8
1  14  8
10  15  8
10  16  8
12  17  8
12  18  8
15  23  8
16  24  8
17  19  8
18  22  8
19  20  8
20  22  8
23  25  8
24  25  8
6  13  8
6  9  8
9  14  8

$$$$