26737396
  -OEChem-04192418012D

 50 52  0     0  0  0  0  0  0999 V2000
    6.3301    4.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    6.2500    0.0000 N   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
    3.7320    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5981    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    6.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -6.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    6.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    4.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -5.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -5.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    6.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -6.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -7.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200   -6.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    7.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5062    4.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    5.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862    5.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  1 29  1  0  0  0  0
  2 18  1  0  0  0  0
  2 25  1  0  0  0  0
  3 15  2  0  0  0  0
  4 22  2  0  0  0  0
  5 10  1  0  0  0  0
  5 15  1  0  0  0  0
  5 34  1  0  0  0  0
  6  9  1  0  0  0  0
  6 22  1  0  0  0  0
  6 35  1  0  0  0  0
  7 23  1  0  0  0  0
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 28 47  1  0  0  0  0
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 29 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
26737396

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
531

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAAAB0AAAHgQQAAAADAzh2ga+x5LIFAioAjV3VACC2CB1KjAI2DE+bNgMJvrk9ZuGOajk1BHI6ce4yQCeCEAAAAAAAAAQgAAAAAAAAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(methylthio)-N-[4-(p-phenetylcarbamoyl)phenyl]nicotinamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H21N3O3S/c1-3-28-18-12-10-17(11-13-18)24-20(26)15-6-8-16(9-7-15)25-21(27)19-5-4-14-23-22(19)29-2/h4-14H,3H2,1-2H3,(H,24,26)(H,25,27)

> <PUBCHEM_IUPAC_INCHIKEY>
NULSEDLTKMWIKJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.7

> <PUBCHEM_EXACT_MASS>
407.13036271

> <PUBCHEM_MOLECULAR_FORMULA>
C22H21N3O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
407.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC1=CC=C(C=C1)NC(=O)C2=CC=C(C=C2)NC(=O)C3=C(N=CC=C3)SC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC1=CC=C(C=C1)NC(=O)C2=CC=C(C=C2)NC(=O)C3=C(N=CC=C3)SC

> <PUBCHEM_CACTVS_TPSA>
106

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
407.13036271

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
10  16  8
10  17  8
11  13  8
12  14  8
16  20  8
17  21  8
18  20  8
18  21  8
19  23  8
19  24  8
24  26  8
26  28  8
7  23  8
7  28  8
8  11  8
8  12  8
9  13  8
9  14  8

$$$$