62787393
  -OEChem-05102423042D

 38 39  0     1  0  0  0  0  0999 V2000
    7.9128    2.2776    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.0588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.0588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.9412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.4412    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4347    2.9357    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8195    4.0572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.0588    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981   -1.0588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.4412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.5588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.0588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.5588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.4412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2437    1.5345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4128    3.1436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.5588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420    0.9782    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.7512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220   -0.0957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.1312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.2488    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.2488    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.8688    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3726    0.9280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -2.0218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.2488    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -3.0957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541   -5.0957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.8688    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741   -4.0218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4361    4.1220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4551    4.5588    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 13  1  0  0  0  0
  2 19  1  0  0  0  0
  3 14  1  0  0  0  0
  3 21  1  0  0  0  0
  4 16  2  0  0  0  0
  5  8  1  0  0  0  0
  5 16  1  0  0  0  0
  5 26  1  0  0  0  0
  6 17  1  0  0  0  0
  6 20  2  0  0  0  0
  7 20  1  0  0  0  0
  7 37  1  0  0  0  0
  7 38  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 13  1  0  0  0  0
 11 27  1  0  0  0  0
 12 15  2  0  0  0  0
 12 28  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 29  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 30  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
62787393

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
358

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzMABAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABwAAAHgQQAAAADCzF3gazl5LIFAisAyVydACC+KlnKjkIiJWerMiNZiKksTuUMCpk1hOKqKew0LMOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
2-amino-N-[1-(3,4-dimethoxyphenyl)ethyl]-4-thiazolecarboxamide

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H17N3O3S/c1-8(16-13(18)10-7-21-14(15)17-10)9-4-5-11(19-2)12(6-9)20-3/h4-8H,1-3H3,(H2,15,17)(H,16,18)

> <PUBCHEM_IUPAC_INCHIKEY>
PGKVEQFZSHXBSZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.1

> <PUBCHEM_EXACT_MASS>
307.09906259

> <PUBCHEM_MOLECULAR_FORMULA>
C14H17N3O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
307.37

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

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

> <PUBCHEM_CACTVS_TPSA>
115

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
307.09906259

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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  18  8
1  20  8
11  13  8
12  15  8
13  14  8
14  15  8
17  18  8
6  17  8
6  20  8
8  10  3
9  11  8
9  12  8

$$$$