16187882
  -OEChem-05102412572D

 44 46  0     0  0  0  0  0  0999 V2000
    4.6660   -0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -3.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    2.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -3.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -1.7153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0555   -4.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4540   -5.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690   -1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -4.4046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -1.0954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2221   -5.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690   -5.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8421   -4.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -3.5829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -1.9171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7441   -0.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1426   -0.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350    0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010    2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010    4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9951    4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0181    5.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    5.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7781    5.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 18  1  0  0  0  0
  2 11  2  0  0  0  0
  3 19  2  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  5 38  1  0  0  0  0
  6 20  2  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  2  0  0  0  0
  8 10  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
 12 28  1  0  0  0  0
 13 16  1  0  0  0  0
 13 29  1  0  0  0  0
 14 17  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 17  2  0  0  0  0
 16 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 19  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  2  0  0  0  0
 21 25  1  0  0  0  0
 22 23  2  0  0  0  0
 22 39  1  0  0  0  0
 23 40  1  0  0  0  0
 24 41  1  0  0  0  0
 25 42  1  0  0  0  0
 25 43  1  0  0  0  0
 25 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16187882

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
537

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAAAAAAA8QIAAAAAAAACBwAAAHgQQAAAADAjF2gS/8JPIEAioAjd3dACCgCkxAjAJ2CA4ZNiIIOLgmZGEIAholwLoyScQgAAOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[(1-ethyl-2-oxo-4-quinolyl)sulfanyl]-N-(5-methyl-2-pyridyl)acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-[(1-ethyl-2-oxo-4-quinolinyl)thio]-N-(5-methyl-2-pyridinyl)acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(1-ethyl-2-oxoquinolin-4-yl)sulfanyl-<I>N</I>-(5-methylpyridin-2-yl)acetamide

> <PUBCHEM_IUPAC_NAME>
2-(1-ethyl-2-oxoquinolin-4-yl)sulfanyl-N-(5-methylpyridin-2-yl)acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(1-ethyl-2-oxidanylidene-quinolin-4-yl)sulfanyl-N-(5-methylpyridin-2-yl)ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[(1-ethyl-2-keto-4-quinolyl)thio]-N-(5-methyl-2-pyridyl)acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H19N3O2S/c1-3-22-15-7-5-4-6-14(15)16(10-19(22)24)25-12-18(23)21-17-9-8-13(2)11-20-17/h4-11H,3,12H2,1-2H3,(H,20,21,23)

> <PUBCHEM_IUPAC_INCHIKEY>
PRFVIZGKJXBZKU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.6

> <PUBCHEM_EXACT_MASS>
353.11979803

> <PUBCHEM_MOLECULAR_FORMULA>
C19H19N3O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
353.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN1C2=CC=CC=C2C(=CC1=O)SCC(=O)NC3=NC=C(C=C3)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN1C2=CC=CC=C2C(=CC1=O)SCC(=O)NC3=NC=C(C=C3)C

> <PUBCHEM_CACTVS_TPSA>
87.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
353.11979803

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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  12  8
11  12  8
13  16  8
14  17  8
16  17  8
20  22  8
21  23  8
21  24  8
22  23  8
4  11  8
4  7  8
6  20  8
6  24  8
7  13  8
7  8  8
8  10  8
8  14  8

$$$$