54722000
  -OEChem-04252400382D

 50 52  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
    4.6660   -1.5000    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
    3.8000    0.0000    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   -3.0000    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    1.0000    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
    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
    5.5321   -1.3800    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
    6.7081   -2.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350   -1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0881   -0.9631    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
    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 25  1  0  0  0  0
  2 18  1  0  0  0  0
  2 44  1  0  0  0  0
  3 14  2  0  0  0  0
  4 21  2  0  0  0  0
  5  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
  8 21  1  0  0  0  0
  8 24  1  0  0  0  0
  8 43  1  0  0  0  0
  9 49  1  0  0  0  0
  9 50  1  0  0  0  0
 10 11  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 12 19  2  0  0  0  0
 13 18  1  0  0  0  0
 13 20  2  0  0  0  0
 14 17  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 18  2  0  0  0  0
 17 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 39  1  0  0  0  0
 20 23  1  0  0  0  0
 20 40  1  0  0  0  0
 22 23  2  0  0  0  0
 22 41  1  0  0  0  0
 23 42  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  2  0  0  0  0
 26 28  1  0  0  0  0
 26 45  1  0  0  0  0
 27 29  1  0  0  0  0
 27 46  1  0  0  0  0
 28 29  2  0  0  0  0
 28 47  1  0  0  0  0
 29 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54722000

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
696

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAHgQUCAAADQzB2AQywYPAAgKIAiVSUGDCAEAhIgAIiB0IbMgIJirI0ZGEcAhm1gHI2QeQwCAOAAAAAAACAQAAAAAAAAQCAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H21N3O5S/c1-12(2)11-23-15-9-5-3-7-13(15)18(24)17(20(23)26)19(25)22-14-8-4-6-10-16(14)29(27)28-21/h3-10,12,24H,11,21H2,1-2H3,(H,22,25)

> <PUBCHEM_IUPAC_INCHIKEY>
QSVKDWXFIDJIRI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.1

> <PUBCHEM_EXACT_MASS>
415.12019195

> <PUBCHEM_MOLECULAR_FORMULA>
C20H21N3O5S

> <PUBCHEM_MOLECULAR_WEIGHT>
415.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CN1C2=CC=CC=C2C(=C(C1=O)C(=O)NC3=CC=CC=C3S(=O)ON)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CN1C2=CC=CC=C2C(=C(C1=O)C(=O)NC3=CC=CC=C3S(=O)ON)O

> <PUBCHEM_CACTVS_TPSA>
141

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
415.12019195

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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
12  13  8
12  19  8
13  18  8
13  20  8
14  17  8
17  18  8
19  22  8
20  23  8
22  23  8
24  25  8
24  26  8
25  27  8
26  28  8
27  29  8
28  29  8
7  12  8
7  14  8

$$$$