53377426
  -OEChem-04252400082D

 46 48  0     0  0  0  0  0  0999 V2000
    3.2320    1.6424    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.5777    4.7739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.8965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4186    3.4694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.8965    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411    0.6913    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8198    2.4514    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.8965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.8965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320    1.6424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9230    0.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0009    4.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4131    3.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9954    4.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5942    5.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5832    4.8784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1819    5.8965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1765    5.7920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.8965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1655    5.5829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.0865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.0865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.7065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -2.7065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.2065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3334    0.4997    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781   -5.9791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766   -5.2888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4364    2.3866    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2476    3.5030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9775    5.1523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9298    6.4629    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5409    6.2936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -5.3596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -6.2065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -6.4334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671    5.2185    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5299    6.0845    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6639    5.9473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
  2 23  1  0  0  0  0
  2 27  1  0  0  0  0
  3 18  2  0  0  0  0
  4 20  2  0  0  0  0
  5  9  1  0  0  0  0
  5 18  1  0  0  0  0
  5 32  1  0  0  0  0
  6 10  1  0  0  0  0
  6 15  2  0  0  0  0
  7 15  1  0  0  0  0
  7 20  1  0  0  0  0
  7 36  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 16  2  0  0  0  0
 11 13  1  0  0  0  0
 11 28  1  0  0  0  0
 12 14  2  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 31  1  0  0  0  0
 16 33  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  2  0  0  0  0
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 19 26  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 21 23  1  0  0  0  0
 21 37  1  0  0  0  0
 22 24  2  0  0  0  0
 22 38  1  0  0  0  0
 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
 24 39  1  0  0  0  0
 25 40  1  0  0  0  0
 26 41  1  0  0  0  0
 26 42  1  0  0  0  0
 26 43  1  0  0  0  0
 27 44  1  0  0  0  0
 27 45  1  0  0  0  0
 27 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53377426

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
511

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAAB0AAAHgQQAAAADAyF3gKz15LIFAisAyVydACC+KllKjkJiDU2bNiMJrLkvZuEMShs1RPI6ae6yJCOCAABAAAAAAAQAAIAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-methoxy-N-[4-[4-(propanoylamino)phenyl]thiazol-2-yl]benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
3-methoxy-N-[4-[4-(1-oxopropylamino)phenyl]-2-thiazolyl]benzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-methoxy-<I>N</I>-[4-[4-(propanoylamino)phenyl]-1,3-thiazol-2-yl]benzamide

> <PUBCHEM_IUPAC_NAME>
3-methoxy-N-[4-[4-(propanoylamino)phenyl]-1,3-thiazol-2-yl]benzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-methoxy-N-[4-[4-(propanoylamino)phenyl]-1,3-thiazol-2-yl]benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-methoxy-N-[4-(4-propionamidophenyl)thiazol-2-yl]benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H19N3O3S/c1-3-18(24)21-15-9-7-13(8-10-15)17-12-27-20(22-17)23-19(25)14-5-4-6-16(11-14)26-2/h4-12H,3H2,1-2H3,(H,21,24)(H,22,23,25)

> <PUBCHEM_IUPAC_INCHIKEY>
QWLRDRKBPXFEEC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
381.11471265

> <PUBCHEM_MOLECULAR_FORMULA>
C20H19N3O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
381.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(=O)NC1=CC=C(C=C1)C2=CSC(=N2)NC(=O)C3=CC(=CC=C3)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(=O)NC1=CC=C(C=C1)C2=CSC(=N2)NC(=O)C3=CC(=CC=C3)OC

> <PUBCHEM_CACTVS_TPSA>
109

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
381.11471265

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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  15  8
1  16  8
10  16  8
11  13  8
12  14  8
17  21  8
17  22  8
21  23  8
22  24  8
23  25  8
24  25  8
6  10  8
6  15  8
8  11  8
8  12  8
9  13  8
9  14  8

$$$$