17374028
  -OEChem-05132422572D

 55 58  0     0  0  0  0  0  0999 V2000
    5.5321    4.3450    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5321    4.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5321    4.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -3.1550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.3450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    5.3450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -3.1897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -1.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -4.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -4.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -4.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.6758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.6342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9176   -4.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -5.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -4.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    3.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    2.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    2.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690   -1.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -0.5004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8612   -4.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -2.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -2.9879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -1.3221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671   -2.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2977   -4.1968    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9248   -4.8096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5376   -4.1824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690    0.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6441   -5.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -6.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8841   -5.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6862   -5.1919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5331   -4.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3062   -4.1181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291    1.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350    1.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291    3.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350    3.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690    5.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9951    5.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  7  1  0  0  0  0
  1 28  1  0  0  0  0
  2 18  2  0  0  0  0
  5  9  1  0  0  0  0
  5 11  2  0  0  0  0
  6 18  1  0  0  0  0
  6 25  1  0  0  0  0
  6 43  1  0  0  0  0
  7 54  1  0  0  0  0
  7 55  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 15  2  0  0  0  0
  9 14  2  0  0  0  0
 10 13  2  0  0  0  0
 10 18  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 16  2  0  0  0  0
 12 20  1  0  0  0  0
 13 33  1  0  0  0  0
 14 21  1  0  0  0  0
 14 24  1  0  0  0  0
 15 22  1  0  0  0  0
 15 34  1  0  0  0  0
 16 17  1  0  0  0  0
 16 35  1  0  0  0  0
 17 19  2  0  0  0  0
 17 26  1  0  0  0  0
 19 23  1  0  0  0  0
 19 27  1  0  0  0  0
 20 23  2  0  0  0  0
 20 36  1  0  0  0  0
 21 22  2  0  0  0  0
 21 37  1  0  0  0  0
 22 38  1  0  0  0  0
 23 39  1  0  0  0  0
 24 40  1  0  0  0  0
 24 41  1  0  0  0  0
 24 42  1  0  0  0  0
 25 29  2  0  0  0  0
 25 30  1  0  0  0  0
 26 44  1  0  0  0  0
 26 45  1  0  0  0  0
 26 46  1  0  0  0  0
 27 47  1  0  0  0  0
 27 48  1  0  0  0  0
 27 49  1  0  0  0  0
 28 31  2  0  0  0  0
 28 32  1  0  0  0  0
 29 31  1  0  0  0  0
 29 50  1  0  0  0  0
 30 32  2  0  0  0  0
 30 51  1  0  0  0  0
 31 52  1  0  0  0  0
 32 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
17374028

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
759

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAAAAAAA8YMEAAAAAAACx9AAAHgQQQAAADAiB3gAywfLIEAKoAyVyVHDCgDAlAiAImDkwZNgIIPLAlZGEIQhglADIyYcciMCOwAQCAAASAACACAQAACQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(3,4-dimethylphenyl)-8-methyl-N-(4-sulfamoylphenyl)quinoline-4-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-(3,4-dimethylphenyl)-8-methyl-N-(4-sulfamoylphenyl)-4-quinolinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(3,4-dimethylphenyl)-8-methyl-<I>N</I>-(4-sulfamoylphenyl)quinoline-4-carboxamide

> <PUBCHEM_IUPAC_NAME>
2-(3,4-dimethylphenyl)-8-methyl-N-(4-sulfamoylphenyl)quinoline-4-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(3,4-dimethylphenyl)-8-methyl-N-(4-sulfamoylphenyl)quinoline-4-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(3,4-dimethylphenyl)-8-methyl-N-(4-sulfamoylphenyl)cinchoninamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H23N3O3S/c1-15-7-8-18(13-17(15)3)23-14-22(21-6-4-5-16(2)24(21)28-23)25(29)27-19-9-11-20(12-10-19)32(26,30)31/h4-14H,1-3H3,(H,27,29)(H2,26,30,31)

> <PUBCHEM_IUPAC_INCHIKEY>
RDUDMQGGHIBWHR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.3

> <PUBCHEM_EXACT_MASS>
445.14601278

> <PUBCHEM_MOLECULAR_FORMULA>
C25H23N3O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
445.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C2C(=CC=C1)C(=CC(=N2)C3=CC(=C(C=C3)C)C)C(=O)NC4=CC=C(C=C4)S(=O)(=O)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C2C(=CC=C1)C(=CC(=N2)C3=CC(=C(C=C3)C)C)C(=O)NC4=CC=C(C=C4)S(=O)(=O)N

> <PUBCHEM_CACTVS_TPSA>
111

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
445.14601278

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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  13  8
11  13  8
12  16  8
12  20  8
14  21  8
15  22  8
16  17  8
17  19  8
19  23  8
20  23  8
21  22  8
25  29  8
25  30  8
28  31  8
28  32  8
29  31  8
30  32  8
5  11  8
5  9  8
8  10  8
8  15  8
8  9  8
9  14  8

$$$$