46471789
  -OEChem-05112413402D

 41 43  0     0  0  0  0  0  0999 V2000
    9.7372    1.6639    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.4239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.0761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.4239    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.0761    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1192    1.6639    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -3.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4282    2.6149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4282    2.6149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8404    3.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.8039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592   -3.2339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -1.6139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.8039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.2339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -4.0439    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -3.2339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.6139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.0439    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -0.2339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7926    3.1165    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3420    3.7884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4760    3.9255    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3388    3.0595    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -2.3870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.6139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -3.4609    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 22  1  0  0  0  0
  2 17  1  0  0  0  0
  2 24  1  0  0  0  0
  3 12  2  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 25  1  0  0  0  0
  5 12  1  0  0  0  0
  5 20  1  0  0  0  0
  5 34  1  0  0  0  0
  6 20  2  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  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 15  1  0  0  0  0
 10 26  1  0  0  0  0
 11 16  1  0  0  0  0
 11 27  1  0  0  0  0
 13 18  1  0  0  0  0
 13 28  1  0  0  0  0
 14 19  2  0  0  0  0
 14 29  1  0  0  0  0
 15 16  2  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 35  1  0  0  0  0
 23 36  1  0  0  0  0
 23 37  1  0  0  0  0
 23 38  1  0  0  0  0
 24 39  1  0  0  0  0
 24 40  1  0  0  0  0
 24 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46471789

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
415

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAAB0AAAHgQQAAAADAyF3gKz15LIFAisAyVydACC+KllKjkJiBUWbMiMJnrk/ZuEMahs0RPI6ee4yACOAEAAAAACAAAAgAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(4-methoxyanilino)-N-(4-methylthiazol-2-yl)benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-(4-methoxyanilino)-N-(4-methyl-2-thiazolyl)benzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(4-methoxyanilino)-<I>N</I>-(4-methyl-1,3-thiazol-2-yl)benzamide

> <PUBCHEM_IUPAC_NAME>
2-(4-methoxyanilino)-N-(4-methyl-1,3-thiazol-2-yl)benzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[(4-methoxyphenyl)amino]-N-(4-methyl-1,3-thiazol-2-yl)benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(4-methylthiazol-2-yl)-2-(p-anisidino)benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H17N3O2S/c1-12-11-24-18(19-12)21-17(22)15-5-3-4-6-16(15)20-13-7-9-14(23-2)10-8-13/h3-11,20H,1-2H3,(H,19,21,22)

> <PUBCHEM_IUPAC_INCHIKEY>
XXBBMYYAAQUNGV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.6

> <PUBCHEM_EXACT_MASS>
339.10414797

> <PUBCHEM_MOLECULAR_FORMULA>
C18H17N3O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
339.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CSC(=N1)NC(=O)C2=CC=CC=C2NC3=CC=C(C=C3)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CSC(=N1)NC(=O)C2=CC=CC=C2NC3=CC=C(C=C3)OC

> <PUBCHEM_CACTVS_TPSA>
91.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
339.10414797

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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  20  8
1  22  8
10  15  8
11  16  8
13  18  8
14  19  8
15  16  8
17  18  8
17  19  8
21  22  8
6  20  8
6  21  8
7  10  8
7  8  8
8  11  8
9  13  8
9  14  8

$$$$