40088366
  -OEChem-05092409322D

 47 49  0     0  0  0  0  0  0999 V2000
   11.5263    1.2500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    2.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3913    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3913    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3913    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7023    1.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0823    2.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  1 28  1  0  0  0  0
  2 10  2  0  0  0  0
  3 20  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 30  1  0  0  0  0
  6 10  1  0  0  0  0
  6 13  1  0  0  0  0
  6 32  1  0  0  0  0
  7 23  1  0  0  0  0
  7 26  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 11 14  1  0  0  0  0
 11 29  1  0  0  0  0
 12 15  1  0  0  0  0
 12 31  1  0  0  0  0
 13 18  2  0  0  0  0
 13 19  1  0  0  0  0
 14 15  2  0  0  0  0
 14 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 17  1  0  0  0  0
 17 23  2  0  0  0  0
 17 24  1  0  0  0  0
 18 21  1  0  0  0  0
 18 35  1  0  0  0  0
 19 22  2  0  0  0  0
 19 36  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 37  1  0  0  0  0
 22 38  1  0  0  0  0
 24 25  2  0  0  0  0
 24 39  1  0  0  0  0
 25 26  1  0  0  0  0
 25 40  1  0  0  0  0
 26 41  1  0  0  0  0
 27 42  1  0  0  0  0
 27 43  1  0  0  0  0
 27 44  1  0  0  0  0
 28 45  1  0  0  0  0
 28 46  1  0  0  0  0
 28 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
40088366

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
525

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAAAB0AAAHgQQAAAADAzB2ga+x5LIFAioAjV3VACC2CB1KjAI2DE+bNgMJvrk9ZuEMahk1BHI6ce4yQCOAEAAAAACAAAAgAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-[(4-methoxyphenyl)carbamoyl]phenyl]-2-methylsulfanyl-pyridine-3-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-[(4-methoxyanilino)-oxomethyl]phenyl]-2-(methylthio)-3-pyridinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-[(4-methoxyphenyl)carbamoyl]phenyl]-2-methylsulfanylpyridine-3-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-[2-[(4-methoxyphenyl)carbamoyl]phenyl]-2-methylsulfanylpyridine-3-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-[(4-methoxyphenyl)carbamoyl]phenyl]-2-methylsulfanyl-pyridine-3-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-[(4-methoxyphenyl)carbamoyl]phenyl]-2-(methylthio)nicotinamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H19N3O3S/c1-27-15-11-9-14(10-12-15)23-19(25)16-6-3-4-8-18(16)24-20(26)17-7-5-13-22-21(17)28-2/h3-13H,1-2H3,(H,23,25)(H,24,26)

> <PUBCHEM_IUPAC_INCHIKEY>
LQZCEEINZOQJCE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.9

> <PUBCHEM_EXACT_MASS>
393.11471265

> <PUBCHEM_MOLECULAR_FORMULA>
C21H19N3O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
393.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=C(C=C1)NC(=O)C2=CC=CC=C2NC(=O)C3=C(N=CC=C3)SC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=C(C=C1)NC(=O)C2=CC=CC=C2NC(=O)C3=C(N=CC=C3)SC

> <PUBCHEM_CACTVS_TPSA>
106

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
393.11471265

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
11  14  8
12  15  8
13  18  8
13  19  8
14  15  8
17  23  8
17  24  8
18  21  8
19  22  8
20  21  8
20  22  8
24  25  8
25  26  8
7  23  8
7  26  8
8  11  8
8  9  8
9  12  8

$$$$