52375066
  -OEChem-04262420232D

 46 48  0     0  0  0  0  0  0999 V2000
    3.2320    0.0743    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7752    5.2420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4186    1.9014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.4646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8198    0.8833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411   -0.8768    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.4646    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.4646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.4646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.4646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.9646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.9646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0009    2.6059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.9646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.9646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320    0.0743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5942    3.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1819    4.3284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9230   -0.8768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4131    1.7969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9954    2.5014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1765    4.2239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5832    3.3104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3630    6.0510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.9646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9562    6.9646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -6.9646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -2.6546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.6546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -4.2745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.2745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9775    3.5842    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3334   -1.0684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4364    0.8185    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2476    1.9350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5409    4.7255    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1998    3.2456    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -5.7745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7937    5.6050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8770    6.3977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5226    7.2167    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7041    7.5309    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3898    6.7124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -6.9646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -7.5846    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -6.9646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 19  1  0  0  0  0
  2 18  1  0  0  0  0
  2 24  1  0  0  0  0
  3 20  2  0  0  0  0
  4 25  2  0  0  0  0
  5 16  1  0  0  0  0
  5 20  1  0  0  0  0
  5 34  1  0  0  0  0
  6  9  1  0  0  0  0
  6 16  2  0  0  0  0
  7 10  1  0  0  0  0
  7 25  1  0  0  0  0
  7 38  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 19  2  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 14  1  0  0  0  0
 11 28  1  0  0  0  0
 12 15  2  0  0  0  0
 12 29  1  0  0  0  0
 13 17  2  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 17 18  1  0  0  0  0
 17 32  1  0  0  0  0
 18 22  2  0  0  0  0
 19 33  1  0  0  0  0
 21 23  2  0  0  0  0
 21 35  1  0  0  0  0
 22 23  1  0  0  0  0
 22 36  1  0  0  0  0
 23 37  1  0  0  0  0
 24 26  1  0  0  0  0
 24 39  1  0  0  0  0
 24 40  1  0  0  0  0
 25 27  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>
52375066

> <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>
AAADceB7MABAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAAB0AAAHgQQAAAADAyl3gKz15LIFAisAyVydACC+KllKjkJiDU2bNiMJrLkvZuGOSjs1RPI6ae6yJCOCAABAAAAAAAQAAIAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[4-(4-acetamidophenyl)thiazol-2-yl]-3-ethoxy-benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[4-(4-acetamidophenyl)-2-thiazolyl]-3-ethoxybenzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]-3-ethoxybenzamide

> <PUBCHEM_IUPAC_NAME>
N-[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]-3-ethoxybenzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]-3-ethoxy-benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[4-(4-acetamidophenyl)thiazol-2-yl]-3-ethoxy-benzamide

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

> <PUBCHEM_IUPAC_INCHIKEY>
XAXRVYCEKBHLHS-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.3

> <PUBCHEM_EXACT_MASS>
381.11471265

> <PUBCHEM_MOLECULAR_FORMULA>
C20H19N3O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
381.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC1=CC=CC(=C1)C(=O)NC2=NC(=CS2)C3=CC=C(C=C3)NC(=O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC1=CC=CC(=C1)C(=O)NC2=NC(=CS2)C3=CC=C(C=C3)NC(=O)C

> <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  16  8
1  19  8
10  14  8
10  15  8
11  14  8
12  15  8
13  17  8
13  21  8
17  18  8
18  22  8
21  23  8
22  23  8
6  16  8
6  9  8
8  11  8
8  12  8
9  19  8

$$$$