54722083
  -OEChem-05102410312D

 47 49  0     1  0  0  0  0  0999 V2000
    8.9962   -0.0000    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    4.6660    2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -0.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    1.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0555   -1.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4540   -2.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1426   -2.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7441   -1.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -1.1546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    2.1546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9121   -3.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1521   -3.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -0.3329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    1.3329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5932    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3252   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  2  0  0  0  0
  1 24  1  0  0  0  0
  2 16  1  0  0  0  0
  2 41  1  0  0  0  0
  3 13  2  0  0  0  0
  4 19  2  0  0  0  0
  5  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  8 19  1  0  0  0  0
  8 23  1  0  0  0  0
  8 40  1  0  0  0  0
  9 46  1  0  0  0  0
  9 47  1  0  0  0  0
 10 12  1  0  0  0  0
 10 17  2  0  0  0  0
 11 15  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 16  1  0  0  0  0
 12 18  2  0  0  0  0
 13 14  1  0  0  0  0
 14 16  2  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 17 21  1  0  0  0  0
 17 33  1  0  0  0  0
 18 22  1  0  0  0  0
 18 34  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
 21 22  2  0  0  0  0
 21 38  1  0  0  0  0
 22 39  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
 25 42  1  0  0  0  0
 26 28  1  0  0  0  0
 26 43  1  0  0  0  0
 27 28  2  0  0  0  0
 27 44  1  0  0  0  0
 28 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54722083

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
668

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAHgQUCAAADAzB2AQywYPAAgKIAiVSUGDCAEAhIgAIiB0IbMgIJirI0ZGEcAhm1gHI2QeQwCAOAAAAAAACAQAAAAAAAAQCAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
amino 2-[(4-hydroxy-2-oxo-1-propyl-quinoline-3-carbonyl)amino]benzenesulfinate

> <PUBCHEM_IUPAC_CAS_NAME>
2-[[(4-hydroxy-2-oxo-1-propyl-3-quinolinyl)-oxomethyl]amino]benzenesulfinic acid amino ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
amino 2-[(4-hydroxy-2-oxo-1-propylquinoline-3-carbonyl)amino]benzenesulfinate

> <PUBCHEM_IUPAC_NAME>
amino 2-[(4-hydroxy-2-oxo-1-propylquinoline-3-carbonyl)amino]benzenesulfinate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
azanyl 2-[(4-oxidanyl-2-oxidanylidene-1-propyl-quinolin-3-yl)carbonylamino]benzenesulfinate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[(4-hydroxy-2-keto-1-propyl-quinoline-3-carbonyl)amino]benzenesulfinic acid amino ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H19N3O5S/c1-2-11-22-14-9-5-3-7-12(14)17(23)16(19(22)25)18(24)21-13-8-4-6-10-15(13)28(26)27-20/h3-10,23H,2,11,20H2,1H3,(H,21,24)

> <PUBCHEM_IUPAC_INCHIKEY>
OQDMNSUIAHFCJN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.7

> <PUBCHEM_EXACT_MASS>
401.10454189

> <PUBCHEM_MOLECULAR_FORMULA>
C19H19N3O5S

> <PUBCHEM_MOLECULAR_WEIGHT>
401.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCN1C2=CC=CC=C2C(=C(C1=O)C(=O)NC3=CC=CC=C3S(=O)ON)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCN1C2=CC=CC=C2C(=C(C1=O)C(=O)NC3=CC=CC=C3S(=O)ON)O

> <PUBCHEM_CACTVS_TPSA>
141

> <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>
1

> <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>
1  5  3
10  12  8
10  17  8
12  16  8
12  18  8
13  14  8
14  16  8
17  21  8
18  22  8
21  22  8
23  24  8
23  25  8
24  26  8
25  27  8
26  28  8
27  28  8
7  10  8
7  13  8

$$$$