62047022
  -OEChem-05132421442D

 36 37  0     0  0  0  0  0  0999 V2000
    9.6448   -2.9852    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.3512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.3512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.6488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.1488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1667   -3.6433    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9757   -2.2420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1448   -3.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    0.2436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    0.9338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196   -0.5411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181   -1.2314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.1612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.2688    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.8388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.5412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741    3.3143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    4.1612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541    4.3882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1046   -1.6356    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    2.3882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.5412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.3143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3970   -4.4176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 20  1  0  0  0  0
  2 12  1  0  0  0  0
  2 17  1  0  0  0  0
  3 13  1  0  0  0  0
  3 19  1  0  0  0  0
  4 15  2  0  0  0  0
  5  9  1  0  0  0  0
  5 15  1  0  0  0  0
  5 27  1  0  0  0  0
  6 16  1  0  0  0  0
  6 20  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 12  1  0  0  0  0
 10 25  1  0  0  0  0
 11 14  2  0  0  0  0
 11 26  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 28  1  0  0  0  0
 15 16  1  0  0  0  0
 16 18  2  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 20 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
62047022

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
317

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzMABAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABwAAAHgQQAAAADAzF3ga2h5LIFAisAyVzVACC+KB3KjgIyJWerMgNZiKksTuUMCok1hGKqIeQ0LIOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-homoveratrylthiazole-4-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H16N2O3S/c1-18-12-4-3-10(7-13(12)19-2)5-6-15-14(17)11-8-20-9-16-11/h3-4,7-9H,5-6H2,1-2H3,(H,15,17)

> <PUBCHEM_IUPAC_INCHIKEY>
AVJKMFJWEGAWGY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.5

> <PUBCHEM_EXACT_MASS>
292.08816355

> <PUBCHEM_MOLECULAR_FORMULA>
C14H16N2O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
292.36

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C(C=C1)CCNC(=O)C2=CSC=N2)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C(C=C1)CCNC(=O)C2=CSC=N2)OC

> <PUBCHEM_CACTVS_TPSA>
88.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
292.08816355

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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  18  8
1  20  8
10  12  8
11  14  8
12  13  8
13  14  8
16  18  8
6  16  8
6  20  8
8  10  8
8  11  8

$$$$