54681789
  -OEChem-04262414422D

 47 49  0     0  0  0  0  0  0999 V2000
    8.9962    0.5950    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    2.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    2.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4962    1.4610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4962   -0.2710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.9050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.5950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    1.0950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -0.9397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    1.1297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.6158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282   -1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4603   -1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0555   -1.7973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4540   -2.4876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -1.5596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    1.7496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2221   -2.9419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690   -2.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8421   -1.8681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -0.7379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    0.9279    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    1.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3252   -1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291    2.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1312    0.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282   -2.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1503   -1.9419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9972   -1.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7703   -0.8681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1  6  2  0  0  0  0
  1  9  1  0  0  0  0
  1 22  1  0  0  0  0
  2 15  1  0  0  0  0
  2 42  1  0  0  0  0
  3 14  2  0  0  0  0
  4 18  2  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
  8 18  1  0  0  0  0
  8 38  1  0  0  0  0
  9 39  1  0  0  0  0
 10 11  1  0  0  0  0
 10 16  2  0  0  0  0
 11 15  1  0  0  0  0
 11 17  2  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 16 20  1  0  0  0  0
 16 31  1  0  0  0  0
 17 21  1  0  0  0  0
 17 32  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 20 21  2  0  0  0  0
 20 36  1  0  0  0  0
 21 37  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 26  1  0  0  0  0
 23 40  1  0  0  0  0
 24 27  2  0  0  0  0
 24 41  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 26 43  1  0  0  0  0
 27 44  1  0  0  0  0
 28 45  1  0  0  0  0
 28 46  1  0  0  0  0
 28 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54681789

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
750

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAHgQYSAAADAzB2AQywYNiAgKIAiVSUHDCABAhIgIaqBkIbMgIJirI0ZGEcAhmxgHI2QeQwCAOEAAAAAACAAAgAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-ethyl-4-hydroxy-2-oxo-N'-(p-tolylsulfonyl)quinoline-3-carbohydrazide

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-ethyl-4-hydroxy-<I>N</I>&apos;-(4-methylphenyl)sulfonyl-2-oxoquinoline-3-carbohydrazide

> <PUBCHEM_IUPAC_NAME>
1-ethyl-4-hydroxy-N'-(4-methylphenyl)sulfonyl-2-oxoquinoline-3-carbohydrazide

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-ethyl-4-hydroxy-2-keto-N'-tosyl-quinoline-3-carbohydrazide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H19N3O5S/c1-3-22-15-7-5-4-6-14(15)17(23)16(19(22)25)18(24)20-21-28(26,27)13-10-8-12(2)9-11-13/h4-11,21,23H,3H2,1-2H3,(H,20,24)

> <PUBCHEM_IUPAC_INCHIKEY>
PRCUDVKEOWCTRG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.1

> <PUBCHEM_EXACT_MASS>
401.10454189

> <PUBCHEM_MOLECULAR_FORMULA>
C19H19N3O5S

> <PUBCHEM_MOLECULAR_WEIGHT>
401.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN1C2=CC=CC=C2C(=C(C1=O)C(=O)NNS(=O)(=O)C3=CC=C(C=C3)C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN1C2=CC=CC=C2C(=C(C1=O)C(=O)NNS(=O)(=O)C3=CC=C(C=C3)C)O

> <PUBCHEM_CACTVS_TPSA>
124

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
401.10454189

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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
10  16  8
11  15  8
11  17  8
12  14  8
12  15  8
16  20  8
17  21  8
20  21  8
22  23  8
22  24  8
23  26  8
24  27  8
25  26  8
25  27  8
7  10  8
7  14  8

$$$$