54717627
  -OEChem-04242418232D

 41 43  0     1  0  0  0  0  0999 V2000
    8.9962   -0.7500    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    4.6660    1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -1.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    0.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -1.9046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    1.4046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0460   -2.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2860   -2.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -1.0829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    0.5829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5932    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991    0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2651   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282   -0.1300    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 22  1  0  0  0  0
  2 13  1  0  0  0  0
  2 36  1  0  0  0  0
  3 14  2  0  0  0  0
  4 17  2  0  0  0  0
  5  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 14  1  0  0  0  0
  7 18  1  0  0  0  0
  8 17  1  0  0  0  0
  8 21  1  0  0  0  0
  8 34  1  0  0  0  0
  9 40  1  0  0  0  0
  9 41  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  2  0  0  0  0
 11 13  1  0  0  0  0
 11 16  2  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 17  1  0  0  0  0
 15 19  1  0  0  0  0
 15 27  1  0  0  0  0
 16 20  1  0  0  0  0
 16 28  1  0  0  0  0
 18 29  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
 19 20  2  0  0  0  0
 19 32  1  0  0  0  0
 20 33  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 23 35  1  0  0  0  0
 24 26  1  0  0  0  0
 24 37  1  0  0  0  0
 25 26  2  0  0  0  0
 25 38  1  0  0  0  0
 26 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54717627

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
638

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7OABAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAHgQUCAAADAyB2AQywYPAAgKIAiVSUGDCAEAhIgAIiB0IbMgIJirI0ZGEcAhm1gHI2QeQwCAOAAAAAAACAQAAAAAAAAQCAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H15N3O5S/c1-20-12-8-4-2-6-10(12)15(21)14(17(20)23)16(22)19-11-7-3-5-9-13(11)26(24)25-18/h2-9,21H,18H2,1H3,(H,19,22)

> <PUBCHEM_IUPAC_INCHIKEY>
WKQXYVXGEKFLHR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.8

> <PUBCHEM_EXACT_MASS>
373.07324176

> <PUBCHEM_MOLECULAR_FORMULA>
C17H15N3O5S

> <PUBCHEM_MOLECULAR_WEIGHT>
373.4

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

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

> <PUBCHEM_CACTVS_TPSA>
141

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
373.07324176

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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  11  8
10  15  8
11  13  8
11  16  8
12  13  8
12  14  8
15  19  8
16  20  8
19  20  8
21  22  8
21  23  8
22  24  8
23  25  8
24  26  8
25  26  8
7  10  8
7  14  8

$$$$