54718208
  -OEChem-05112402292D

 44 46  0     1  0  0  0  0  0999 V2000
    8.9962   -0.5000    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    4.6660    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282   -0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -1.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    1.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0555   -1.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4540   -2.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -1.6546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    1.6546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2221   -3.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8421   -1.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -0.8329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    0.8329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5932    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2651   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    0.1200    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 23  1  0  0  0  0
  2 15  1  0  0  0  0
  2 38  1  0  0  0  0
  3 14  2  0  0  0  0
  4 18  2  0  0  0  0
  5  9  1  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 18  1  0  0  0  0
  8 22  1  0  0  0  0
  8 37  1  0  0  0  0
  9 43  1  0  0  0  0
  9 44  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 28  1  0  0  0  0
 13 29  1  0  0  0  0
 16 20  1  0  0  0  0
 16 30  1  0  0  0  0
 17 21  1  0  0  0  0
 17 31  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 20 21  2  0  0  0  0
 20 35  1  0  0  0  0
 21 36  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 24 26  1  0  0  0  0
 24 39  1  0  0  0  0
 25 27  1  0  0  0  0
 25 40  1  0  0  0  0
 26 27  2  0  0  0  0
 26 41  1  0  0  0  0
 27 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54718208

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
653

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAHgQUCAAADAzB2AQywYPAAgKIAiVSUGDCAEAhIgAIiB0IbMgIJirI0ZGEcAhm1gHI2QeQwCAOAAAAAAACAQAAAAAAAAQCAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H17N3O5S/c1-2-21-13-9-5-3-7-11(13)16(22)15(18(21)24)17(23)20-12-8-4-6-10-14(12)27(25)26-19/h3-10,22H,2,19H2,1H3,(H,20,23)

> <PUBCHEM_IUPAC_INCHIKEY>
WNGGHKRVSJUYCN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.2

> <PUBCHEM_EXACT_MASS>
387.08889182

> <PUBCHEM_MOLECULAR_FORMULA>
C18H17N3O5S

> <PUBCHEM_MOLECULAR_WEIGHT>
387.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN1C2=CC=CC=C2C(=C(C1=O)C(=O)NC3=CC=CC=C3S(=O)ON)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN1C2=CC=CC=C2C(=C(C1=O)C(=O)NC3=CC=CC=C3S(=O)ON)O

> <PUBCHEM_CACTVS_TPSA>
141

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
387.08889182

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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  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  25  8
24  26  8
25  27  8
26  27  8
7  10  8
7  14  8

$$$$