51258051
  -OEChem-05092402102D

 37 38  0     0  0  0  0  0  0999 V2000
    5.4071    1.0194    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.0684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.0684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9116    3.7975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7891    1.0194    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3292    4.5020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981    1.9704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5103    2.7795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.4316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981    1.9704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9170    3.6930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -5.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.2584    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -2.2584    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9963    3.1262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0796    2.3335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.6884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.8784    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4625    2.4720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -5.0684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.6884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200   -5.0684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8441   -5.0684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -5.6884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0841   -5.0684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5814    5.0684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7126    4.4372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 19  1  0  0  0  0
  2 13  1  0  0  0  0
  2 21  1  0  0  0  0
  3 14  1  0  0  0  0
  3 22  1  0  0  0  0
  4 15  2  0  0  0  0
  5 20  2  0  0  0  0
  6 15  1  0  0  0  0
  6 17  1  0  0  0  0
  6 28  1  0  0  0  0
  7 12  1  0  0  0  0
  7 17  2  0  0  0  0
  8 20  1  0  0  0  0
  8 36  1  0  0  0  0
  8 37  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
 10 14  1  0  0  0  0
 10 23  1  0  0  0  0
 11 13  2  0  0  0  0
 11 24  1  0  0  0  0
 12 16  1  0  0  0  0
 12 19  2  0  0  0  0
 13 18  1  0  0  0  0
 14 18  2  0  0  0  0
 16 20  1  0  0  0  0
 16 25  1  0  0  0  0
 16 26  1  0  0  0  0
 18 27  1  0  0  0  0
 19 29  1  0  0  0  0
 21 30  1  0  0  0  0
 21 31  1  0  0  0  0
 21 32  1  0  0  0  0
 22 33  1  0  0  0  0
 22 34  1  0  0  0  0
 22 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
51258051

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
398

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzOABAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABwAAAHgQQAAAADAyF3gKzl5LIFAisAyVydACC+KllKjkBiBU2LMiMJzqk/RuEMSht0RcIqae66ByOAAABCAAAAAAAAAIQAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[4-(2-amino-2-oxo-ethyl)thiazol-2-yl]-3,5-dimethoxy-benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[4-(2-amino-2-oxoethyl)-2-thiazolyl]-3,5-dimethoxybenzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[4-(2-amino-2-oxoethyl)-1,3-thiazol-2-yl]-3,5-dimethoxybenzamide

> <PUBCHEM_IUPAC_NAME>
N-[4-(2-amino-2-oxoethyl)-1,3-thiazol-2-yl]-3,5-dimethoxybenzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[4-(2-azanyl-2-oxidanylidene-ethyl)-1,3-thiazol-2-yl]-3,5-dimethoxy-benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[4-(2-amino-2-keto-ethyl)thiazol-2-yl]-3,5-dimethoxy-benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H15N3O4S/c1-20-10-3-8(4-11(6-10)21-2)13(19)17-14-16-9(7-22-14)5-12(15)18/h3-4,6-7H,5H2,1-2H3,(H2,15,18)(H,16,17,19)

> <PUBCHEM_IUPAC_INCHIKEY>
BTJPARCWPMXWCW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.9

> <PUBCHEM_EXACT_MASS>
321.07832714

> <PUBCHEM_MOLECULAR_FORMULA>
C14H15N3O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
321.35

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC(=CC(=C1)C(=O)NC2=NC(=CS2)CC(=O)N)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC(=CC(=C1)C(=O)NC2=NC(=CS2)CC(=O)N)OC

> <PUBCHEM_CACTVS_TPSA>
132

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
321.07832714

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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  17  8
1  19  8
10  14  8
11  13  8
12  19  8
13  18  8
14  18  8
7  12  8
7  17  8
9  10  8
9  11  8

$$$$