16193343
  -OEChem-05122402432D

 56 58  0     1  0  0  0  0  0999 V2000
    2.0000   -2.9758    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.5301   -2.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622   -5.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9942    3.0000    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    7.2622    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301   -5.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9942    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8602    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8602    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7263    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8602    5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702   -2.9653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702   -5.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301   -6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -3.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -4.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5923    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7263    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5923    5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9162    3.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5176    2.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3402    0.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7388    1.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7822    4.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3836    3.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0501    1.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6516    0.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5502    1.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3972    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1703    3.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7991   -0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6082   -2.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0067   -1.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9331   -3.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7263    3.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3233    5.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7773   -2.3454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7773   -5.6546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9101   -6.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301   -6.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1501   -6.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3284   -4.8329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1292    4.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7263    6.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1292    5.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2 16  1  0  0  0  0
  2 18  1  0  0  0  0
  3 17  2  0  0  0  0
  4 22  2  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  6 11  1  0  0  0  0
  6 17  1  0  0  0  0
  6 42  1  0  0  0  0
  7 15  1  0  0  0  0
  7 22  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 11  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 12  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 19  2  0  0  0  0
 12 20  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
 16 21  2  0  0  0  0
 17 18  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 28  1  0  0  0  0
 19 46  1  0  0  0  0
 20 29  2  0  0  0  0
 20 47  1  0  0  0  0
 21 22  1  0  0  0  0
 21 45  1  0  0  0  0
 23 26  2  0  0  0  0
 23 48  1  0  0  0  0
 24 27  2  0  0  0  0
 24 49  1  0  0  0  0
 25 50  1  0  0  0  0
 25 51  1  0  0  0  0
 25 52  1  0  0  0  0
 26 27  1  0  0  0  0
 27 53  1  0  0  0  0
 28 30  2  0  0  0  0
 28 54  1  0  0  0  0
 29 30  1  0  0  0  0
 29 55  1  0  0  0  0
 30 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16193343

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
624

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABEAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAHgYQAAAADArF2CSywIPAAAiIAiVSUACCAAAhBxAIiIAIZsgIICLh05GEIAhglgDoyQcQgAAOAABAIAACAAAAAIBAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[3-[benzyl(methyl)amino]propyl]-2-[(6-chloro-1-methyl-2-oxo-4-quinolyl)sulfanyl]acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-[(6-chloro-1-methyl-2-oxo-4-quinolinyl)thio]-N-[3-[methyl-(phenylmethyl)amino]propyl]acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[3-[benzyl(methyl)amino]propyl]-2-(6-chloro-1-methyl-2-oxoquinolin-4-yl)sulfanylacetamide

> <PUBCHEM_IUPAC_NAME>
N-[3-[benzyl(methyl)amino]propyl]-2-(6-chloro-1-methyl-2-oxoquinolin-4-yl)sulfanylacetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(6-chloranyl-1-methyl-2-oxidanylidene-quinolin-4-yl)sulfanyl-N-[3-[methyl-(phenylmethyl)amino]propyl]ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[3-[benzyl(methyl)amino]propyl]-2-[(6-chloro-2-keto-1-methyl-4-quinolyl)thio]acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H26ClN3O2S/c1-26(15-17-7-4-3-5-8-17)12-6-11-25-22(28)16-30-21-14-23(29)27(2)20-10-9-18(24)13-19(20)21/h3-5,7-10,13-14H,6,11-12,15-16H2,1-2H3,(H,25,28)

> <PUBCHEM_IUPAC_INCHIKEY>
NOWWAJANJXDNIM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
443.1434259

> <PUBCHEM_MOLECULAR_FORMULA>
C23H26ClN3O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
444.0

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1C2=C(C=C(C=C2)Cl)C(=CC1=O)SCC(=O)NCCCN(C)CC3=CC=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1C2=C(C=C(C=C2)Cl)C(=CC1=O)SCC(=O)NCCCN(C)CC3=CC=CC=C3

> <PUBCHEM_CACTVS_TPSA>
78

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
443.1434259

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
12  19  8
12  20  8
14  15  8
14  16  8
14  23  8
15  24  8
16  21  8
19  28  8
20  29  8
21  22  8
23  26  8
24  27  8
26  27  8
28  30  8
29  30  8
7  15  8
7  22  8

$$$$