54687819
  -OEChem-04242404212D

 53 55  0     1  0  0  0  0  0999 V2000
    8.9962    0.2500    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    4.6660    2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -2.7500    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
    3.8000    1.2500    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
    6.3981   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -0.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    1.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.2708    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
    8.9962    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    2.7500    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
    8.9962    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1426   -1.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7441   -1.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0555   -1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4540   -1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0881   -3.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7081   -2.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3560   -2.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9760   -3.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -0.9046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    2.4046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -0.0829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    1.5829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5932    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3252   -1.5600    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 26  1  0  0  0  0
  2 19  1  0  0  0  0
  2 47  1  0  0  0  0
  3 15  2  0  0  0  0
  4 22  2  0  0  0  0
  5  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  7 15  1  0  0  0  0
  8 22  1  0  0  0  0
  8 25  1  0  0  0  0
  8 46  1  0  0  0  0
  9 52  1  0  0  0  0
  9 53  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 35  1  0  0  0  0
 13 14  1  0  0  0  0
 13 20  2  0  0  0  0
 14 19  1  0  0  0  0
 14 21  2  0  0  0  0
 15 18  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 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 19  2  0  0  0  0
 18 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 42  1  0  0  0  0
 21 24  1  0  0  0  0
 21 43  1  0  0  0  0
 23 24  2  0  0  0  0
 23 44  1  0  0  0  0
 24 45  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  2  0  0  0  0
 27 29  1  0  0  0  0
 27 48  1  0  0  0  0
 28 30  1  0  0  0  0
 28 49  1  0  0  0  0
 29 30  2  0  0  0  0
 29 50  1  0  0  0  0
 30 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54687819

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
711

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAHgQUCAAADQzB2AQywYPAAgKIAiVSUGDCAEAhIgAIiB0IbMgIJirI0ZGEcAhm1gHI2QeQwCAOAAAAAAACAQAAAAAAAAQCAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H23N3O5S/c1-13(2)11-12-24-16-9-5-3-7-14(16)19(25)18(21(24)27)20(26)23-15-8-4-6-10-17(15)30(28)29-22/h3-10,13,25H,11-12,22H2,1-2H3,(H,23,26)

> <PUBCHEM_IUPAC_INCHIKEY>
XHPAWOWCMZDWSX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
429.13584202

> <PUBCHEM_MOLECULAR_FORMULA>
C21H23N3O5S

> <PUBCHEM_MOLECULAR_WEIGHT>
429.5

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

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

> <PUBCHEM_CACTVS_TPSA>
141

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
429.13584202

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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
13  14  8
13  20  8
14  19  8
14  21  8
15  18  8
18  19  8
20  23  8
21  24  8
23  24  8
25  26  8
25  27  8
26  28  8
27  29  8
28  30  8
29  30  8
7  13  8
7  15  8

$$$$