54681790
  -OEChem-05112406492D

 47 49  0     0  0  0  0  0  0999 V2000
   12.4603   -0.9050    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    1.0950    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    2.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    2.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4962    1.9610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4962    0.2290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.4050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.0950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    1.5950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -0.4397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    1.6297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0555   -1.2973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4540   -1.9876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1426   -2.0127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7441   -1.3224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -1.0596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    2.2496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9121   -2.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -3.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1521   -2.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -0.2379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    1.4279    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    2.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291    2.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3252   -0.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    1.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282   -1.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1312    0.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  2  0  0  0  0
  2 10  1  0  0  0  0
  2 24  1  0  0  0  0
  3 17  1  0  0  0  0
  3 43  1  0  0  0  0
  4 14  2  0  0  0  0
  5 20  2  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 20  1  0  0  0  0
  9 41  1  0  0  0  0
 10 42  1  0  0  0  0
 11 13  1  0  0  0  0
 11 18  2  0  0  0  0
 12 16  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 17  1  0  0  0  0
 13 19  2  0  0  0  0
 14 15  1  0  0  0  0
 15 17  2  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 18 22  1  0  0  0  0
 18 34  1  0  0  0  0
 19 23  1  0  0  0  0
 19 35  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  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 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 44  1  0  0  0  0
 26 28  2  0  0  0  0
 26 45  1  0  0  0  0
 27 29  2  0  0  0  0
 27 46  1  0  0  0  0
 28 29  1  0  0  0  0
 28 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54681790

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
771

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABEAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAHgYYSAAADA7B2CQywYNiAgKIAiVSUHDCABAhJwIaqBkIbsgIJirJ05GEcAhmxgHI2QeQwCAOAAIAAAACAAAABAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N'-(4-chlorophenyl)sulfonyl-4-hydroxy-2-oxo-1-propyl-quinoline-3-carbohydrazide

> <PUBCHEM_IUPAC_CAS_NAME>
N'-(4-chlorophenyl)sulfonyl-4-hydroxy-2-oxo-1-propyl-3-quinolinecarbohydrazide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>&apos;-(4-chlorophenyl)sulfonyl-4-hydroxy-2-oxo-1-propylquinoline-3-carbohydrazide

> <PUBCHEM_IUPAC_NAME>
N'-(4-chlorophenyl)sulfonyl-4-hydroxy-2-oxo-1-propylquinoline-3-carbohydrazide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N'-(4-chlorophenyl)sulfonyl-4-oxidanyl-2-oxidanylidene-1-propyl-quinoline-3-carbohydrazide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N'-(4-chlorophenyl)sulfonyl-4-hydroxy-2-keto-1-propyl-quinoline-3-carbohydrazide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H18ClN3O5S/c1-2-11-23-15-6-4-3-5-14(15)17(24)16(19(23)26)18(25)21-22-29(27,28)13-9-7-12(20)8-10-13/h3-10,22,24H,2,11H2,1H3,(H,21,25)

> <PUBCHEM_IUPAC_INCHIKEY>
DNUWZBXKTSBDPU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.8

> <PUBCHEM_EXACT_MASS>
435.0655696

> <PUBCHEM_MOLECULAR_FORMULA>
C19H18ClN3O5S

> <PUBCHEM_MOLECULAR_WEIGHT>
435.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCN1C2=CC=CC=C2C(=C(C1=O)C(=O)NNS(=O)(=O)C3=CC=C(C=C3)Cl)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCN1C2=CC=CC=C2C(=C(C1=O)C(=O)NNS(=O)(=O)C3=CC=C(C=C3)Cl)O

> <PUBCHEM_CACTVS_TPSA>
124

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
435.0655696

> <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>
7

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  13  8
11  18  8
13  17  8
13  19  8
14  15  8
15  17  8
18  22  8
19  23  8
22  23  8
24  25  8
24  26  8
25  27  8
26  28  8
27  29  8
28  29  8
8  11  8
8  14  8

$$$$