16193662
  -OEChem-05132402492D

 59 61  0     1  0  0  0  0  0999 V2000
    2.0000   -5.0242    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
    9.8602    2.5000    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    1.5000    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
   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
    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
    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
   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
    3.7702   -5.0347    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
    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
    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
   10.4708    2.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0723    3.0826    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
    9.2402    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8602    0.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4803    1.5000    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
   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
    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
    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
   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
    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
   12.1292    5.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3284   -3.1671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 31  1  0  0  0  0
  2 19  1  0  0  0  0
  2 21  1  0  0  0  0
  3 20  2  0  0  0  0
  4 23  2  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 20  1  0  0  0  0
  6 45  1  0  0  0  0
  7 16  1  0  0  0  0
  7 23  1  0  0  0  0
  7 29  1  0  0  0  0
  8  9  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 12  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 13  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 14  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 16  2  0  0  0  0
 15 19  1  0  0  0  0
 15 24  1  0  0  0  0
 16 27  1  0  0  0  0
 17 25  1  0  0  0  0
 17 46  1  0  0  0  0
 18 26  2  0  0  0  0
 18 47  1  0  0  0  0
 19 22  2  0  0  0  0
 20 21  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 22 23  1  0  0  0  0
 22 50  1  0  0  0  0
 24 30  2  0  0  0  0
 24 51  1  0  0  0  0
 25 28  2  0  0  0  0
 25 53  1  0  0  0  0
 26 28  1  0  0  0  0
 26 54  1  0  0  0  0
 27 31  2  0  0  0  0
 27 52  1  0  0  0  0
 28 58  1  0  0  0  0
 29 55  1  0  0  0  0
 29 56  1  0  0  0  0
 29 57  1  0  0  0  0
 30 31  1  0  0  0  0
 30 59  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16193662

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
638

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABEAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAHgYQAAAADArF2CSywIPAAAiIAiVSUACCAAAhBxAIiIAIZsgIICLh05GEIAhglgDoyQcQgAAOBAAAAAICAAAIAAAABAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[3-[benzyl(ethyl)amino]propyl]-2-[(7-chloro-1-methyl-2-oxo-4-quinolyl)sulfanyl]acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-[(7-chloro-1-methyl-2-oxo-4-quinolinyl)thio]-N-[3-[ethyl-(phenylmethyl)amino]propyl]acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[3-[benzyl(ethyl)amino]propyl]-2-(7-chloro-1-methyl-2-oxoquinolin-4-yl)sulfanylacetamide

> <PUBCHEM_IUPAC_NAME>
N-[3-[benzyl(ethyl)amino]propyl]-2-(7-chloro-1-methyl-2-oxoquinolin-4-yl)sulfanylacetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(7-chloranyl-1-methyl-2-oxidanylidene-quinolin-4-yl)sulfanyl-N-[3-[ethyl-(phenylmethyl)amino]propyl]ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[3-[benzyl(ethyl)amino]propyl]-2-[(7-chloro-2-keto-1-methyl-4-quinolyl)thio]acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H28ClN3O2S/c1-3-28(16-18-8-5-4-6-9-18)13-7-12-26-23(29)17-31-22-15-24(30)27(2)21-14-19(25)10-11-20(21)22/h4-6,8-11,14-15H,3,7,12-13,16-17H2,1-2H3,(H,26,29)

> <PUBCHEM_IUPAC_INCHIKEY>
IURABMQPIFFSFK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4

> <PUBCHEM_EXACT_MASS>
457.1590760

> <PUBCHEM_MOLECULAR_FORMULA>
C24H28ClN3O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
458.0

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN(CCCNC(=O)CSC1=CC(=O)N(C2=C1C=CC(=C2)Cl)C)CC3=CC=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN(CCCNC(=O)CSC1=CC(=O)N(C2=C1C=CC(=C2)Cl)C)CC3=CC=CC=C3

> <PUBCHEM_CACTVS_TPSA>
78

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
457.1590760

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
13  17  8
13  18  8
15  16  8
15  19  8
15  24  8
16  27  8
17  25  8
18  26  8
19  22  8
22  23  8
24  30  8
25  28  8
26  28  8
27  31  8
30  31  8
7  16  8
7  23  8

$$$$