42764759
  -OEChem-05122413322D

 48 50  0     0  0  0  0  0  0999 V2000
    5.0981    3.7536    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.2852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -5.2852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.7852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.7852    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7891    2.8026    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5103    4.5626    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.2148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.7852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.2148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.7148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.7148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.7852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.7852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981    3.7536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.7852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.7852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4071    2.8026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9170    5.4762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3292    6.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -6.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -6.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.0248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    1.0248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.5952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.5952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.0952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.4752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -3.4752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9967    2.6110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.9052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8937    4.4978    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4310    5.1295    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3477    5.9222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8308    6.6496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9648    6.7868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8277    5.9208    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -6.2852    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -6.9052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200   -6.2852    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8441   -6.2852    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -6.9052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0841   -6.2852    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 22  1  0  0  0  0
  2 20  1  0  0  0  0
  2 26  1  0  0  0  0
  3 21  1  0  0  0  0
  3 27  1  0  0  0  0
  4 16  2  0  0  0  0
  5  9  1  0  0  0  0
  5 16  1  0  0  0  0
  5 32  1  0  0  0  0
  6 10  1  0  0  0  0
  6 19  2  0  0  0  0
  7 19  1  0  0  0  0
  7 24  1  0  0  0  0
  7 37  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 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 22  2  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 16  1  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 17 21  1  0  0  0  0
 17 33  1  0  0  0  0
 18 20  2  0  0  0  0
 18 34  1  0  0  0  0
 20 23  1  0  0  0  0
 21 23  2  0  0  0  0
 22 35  1  0  0  0  0
 23 36  1  0  0  0  0
 24 25  1  0  0  0  0
 24 38  1  0  0  0  0
 24 39  1  0  0  0  0
 25 40  1  0  0  0  0
 25 41  1  0  0  0  0
 25 42  1  0  0  0  0
 26 43  1  0  0  0  0
 26 44  1  0  0  0  0
 26 45  1  0  0  0  0
 27 46  1  0  0  0  0
 27 47  1  0  0  0  0
 27 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
42764759

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
461

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAAB0AAAHgQQAAAADAzF3gaz15LIFAisAyVydACC+KllKjkJiLU+bNiMJ7LkvZuEMSht1BfI6ae66JyOCAABCAAAAAAQAAIQAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[4-[2-(ethylamino)thiazol-4-yl]phenyl]-3,5-dimethoxy-benzamide

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

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

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

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[4-[2-(ethylamino)-1,3-thiazol-4-yl]phenyl]-3,5-dimethoxy-benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[4-[2-(ethylamino)thiazol-4-yl]phenyl]-3,5-dimethoxy-benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H21N3O3S/c1-4-21-20-23-18(12-27-20)13-5-7-15(8-6-13)22-19(24)14-9-16(25-2)11-17(10-14)26-3/h5-12H,4H2,1-3H3,(H,21,23)(H,22,24)

> <PUBCHEM_IUPAC_INCHIKEY>
IZSHARFVHYGLSR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.1

> <PUBCHEM_EXACT_MASS>
383.13036271

> <PUBCHEM_MOLECULAR_FORMULA>
C20H21N3O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
383.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCNC1=NC(=CS1)C2=CC=C(C=C2)NC(=O)C3=CC(=CC(=C3)OC)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCNC1=NC(=CS1)C2=CC=C(C=C2)NC(=O)C3=CC(=CC(=C3)OC)OC

> <PUBCHEM_CACTVS_TPSA>
101

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
383.13036271

> <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  19  8
1  22  8
10  22  8
11  14  8
12  15  8
13  17  8
13  18  8
17  21  8
18  20  8
20  23  8
21  23  8
6  10  8
6  19  8
8  11  8
8  12  8
9  14  8
9  15  8

$$$$