16193663
  -OEChem-05132415372D

 46 48  0     0  0  0  0  0  0999 V2000
    4.6660   -1.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -4.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    4.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -4.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -4.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -1.9653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690   -2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -4.6546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -1.3454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0460   -5.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -5.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2860   -5.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1860    2.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    1.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -3.8329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -2.1671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7441   -1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1426   -0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7272    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5331    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4822    5.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    5.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2422    5.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 18  1  0  0  0  0
  2 10  2  0  0  0  0
  3 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 20  2  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 14  1  0  0  0  0
  6 16  1  0  0  0  0
  6 20  1  0  0  0  0
  6 39  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  2  0  0  0  0
  8  9  1  0  0  0  0
  8 13  2  0  0  0  0
  9 11  2  0  0  0  0
 10 11  1  0  0  0  0
 11 27  1  0  0  0  0
 12 15  1  0  0  0  0
 12 28  1  0  0  0  0
 13 17  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 17  2  0  0  0  0
 15 35  1  0  0  0  0
 16 19  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 36  1  0  0  0  0
 18 20  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 40  1  0  0  0  0
 22 24  2  0  0  0  0
 22 41  1  0  0  0  0
 23 25  2  0  0  0  0
 23 42  1  0  0  0  0
 24 25  1  0  0  0  0
 24 43  1  0  0  0  0
 26 44  1  0  0  0  0
 26 45  1  0  0  0  0
 26 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16193663

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
543

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAHgQQAAAADAzF2AayxoPABAiIAiVSUACCCAAhIhAIiIAObMgMJiLksZuEMChk1hHo6QeQ0AIOIAAAAAACAABAAAAAAAQAAAAAAAAAAA==

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

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[(4-methoxyphenyl)methyl]-2-(1-methyl-2-oxoquinolin-4-yl)sulfanylacetamide

> <PUBCHEM_IUPAC_NAME>
N-[(4-methoxyphenyl)methyl]-2-(1-methyl-2-oxoquinolin-4-yl)sulfanylacetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[(4-methoxyphenyl)methyl]-2-(1-methyl-2-oxidanylidene-quinolin-4-yl)sulfanyl-ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[(2-keto-1-methyl-4-quinolyl)thio]-N-p-anisyl-acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H20N2O3S/c1-22-17-6-4-3-5-16(17)18(11-20(22)24)26-13-19(23)21-12-14-7-9-15(25-2)10-8-14/h3-11H,12-13H2,1-2H3,(H,21,23)

> <PUBCHEM_IUPAC_INCHIKEY>
SZPRXAXRXPFWEE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.6

> <PUBCHEM_EXACT_MASS>
368.11946368

> <PUBCHEM_MOLECULAR_FORMULA>
C20H20N2O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
368.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1C2=CC=CC=C2C(=CC1=O)SCC(=O)NCC3=CC=C(C=C3)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1C2=CC=CC=C2C(=CC1=O)SCC(=O)NCC3=CC=C(C=C3)OC

> <PUBCHEM_CACTVS_TPSA>
83.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
368.11946368

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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  11  8
12  15  8
13  17  8
15  17  8
19  21  8
19  22  8
21  23  8
22  24  8
23  25  8
24  25  8
5  10  8
5  7  8
7  12  8
7  8  8
8  13  8
8  9  8
9  11  8

$$$$