54734335
  -OEChem-04252400302D

 45 47  0     0  0  0  0  0  0999 V2000
    8.9962    0.0223    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    2.5222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.4777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    2.5222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -0.9777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9962    0.0223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.4777    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.0223    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9962    0.0223    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.0223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    1.0223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.5223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    1.0223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9176   -1.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    1.5569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.0223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.0431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.5223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    1.5223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    1.0223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    2.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0574   -2.0223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    1.5223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    3.0222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    2.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0690   -3.0222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.0978    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1364   -2.0925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5269   -1.3976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    2.1769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -0.3106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    1.3551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.4023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5932    2.8322    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991    1.2122    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5170   -1.7186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291    2.8322    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    3.6422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991    2.8322    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3062   -0.5147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3062    0.5592    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5357   -3.3384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6095   -3.3260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1  6  2  0  0  0  0
  1  9  1  0  0  0  0
  1 22  1  0  0  0  0
  2 13  1  0  0  0  0
  2 39  1  0  0  0  0
  3 17  2  0  0  0  0
  4 20  2  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 29  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 35  1  0  0  0  0
  9 42  1  0  0  0  0
  9 43  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 16  2  0  0  0  0
 12 15  1  0  0  0  0
 12 18  1  0  0  0  0
 13 14  2  0  0  0  0
 14 17  1  0  0  0  0
 14 20  1  0  0  0  0
 15 24  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 19  1  0  0  0  0
 16 32  1  0  0  0  0
 18 19  2  0  0  0  0
 18 33  1  0  0  0  0
 19 34  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 25  2  0  0  0  0
 23 26  1  0  0  0  0
 23 36  1  0  0  0  0
 24 28  2  0  0  0  0
 24 38  1  0  0  0  0
 25 27  1  0  0  0  0
 25 37  1  0  0  0  0
 26 27  2  0  0  0  0
 26 40  1  0  0  0  0
 27 41  1  0  0  0  0
 28 44  1  0  0  0  0
 28 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54734335

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
786

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAHgQQSAAADAyB2AAwwYLAAgKIAiVSUHDCABAhIgAIiB0AbMgIJirI0ZGEcAhm1AHI2QeQwOAOAAACAAACAQAAAAQAAAQCAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
8-allyl-4-hydroxy-2-oxo-N-(2-sulfamoylphenyl)-1H-quinoline-3-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
4-hydroxy-2-oxo-8-prop-2-enyl-N-(2-sulfamoylphenyl)-1H-quinoline-3-carboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-hydroxy-2-oxo-8-prop-2-enyl-<I>N</I>-(2-sulfamoylphenyl)-1<I>H</I>-quinoline-3-carboxamide

> <PUBCHEM_IUPAC_NAME>
4-hydroxy-2-oxo-8-prop-2-enyl-N-(2-sulfamoylphenyl)-1H-quinoline-3-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-oxidanyl-2-oxidanylidene-8-prop-2-enyl-N-(2-sulfamoylphenyl)-1H-quinoline-3-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
8-allyl-4-hydroxy-2-keto-N-(2-sulfamoylphenyl)-1H-quinoline-3-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H17N3O5S/c1-2-6-11-7-5-8-12-16(11)22-19(25)15(17(12)23)18(24)21-13-9-3-4-10-14(13)28(20,26)27/h2-5,7-10H,1,6H2,(H,21,24)(H2,20,26,27)(H2,22,23,25)

> <PUBCHEM_IUPAC_INCHIKEY>
AFCBLIQTIRTLCI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.5

> <PUBCHEM_EXACT_MASS>
399.08889182

> <PUBCHEM_MOLECULAR_FORMULA>
C19H17N3O5S

> <PUBCHEM_MOLECULAR_WEIGHT>
399.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C=CCC1=C2C(=CC=C1)C(=C(C(=O)N2)C(=O)NC3=CC=CC=C3S(=O)(=O)N)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C=CCC1=C2C(=CC=C1)C(=C(C(=O)N2)C(=O)NC3=CC=CC=C3S(=O)(=O)N)O

> <PUBCHEM_CACTVS_TPSA>
147

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
399.08889182

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
10  11  8
10  12  8
11  13  8
11  16  8
12  18  8
13  14  8
14  17  8
16  19  8
18  19  8
21  22  8
21  23  8
22  25  8
23  26  8
25  27  8
26  27  8
7  10  8
7  17  8

$$$$