55778598
  -OEChem-04232413502D

 50 53  0     0  0  0  0  0  0999 V2000
    6.3981   -2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -2.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.7500    0.0000 N   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
    3.8000   -2.2500    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
    6.3981    2.2500    0.0000 C   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
    5.5321   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -0.7153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -2.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -3.7500    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
    2.0000   -1.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.2708    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
    7.2641    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    3.7500    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
    8.9962    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690   -0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -0.0954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -3.4046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690    0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0460   -3.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -4.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2860   -3.7500    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
    1.4643   -0.9171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -2.5829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291    1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6441    0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8841    0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    4.3700    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
    8.9962    1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5932    3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991    1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    4.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991    3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 13  2  0  0  0  0
  3  7  1  0  0  0  0
  3 12  1  0  0  0  0
  3 17  1  0  0  0  0
  4  9  1  0  0  0  0
  4 16  1  0  0  0  0
  4 22  1  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  5 33  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  2  0  0  0  0
  7 15  2  0  0  0  0
  8 11  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 18  2  0  0  0  0
 10 21  2  0  0  0  0
 11 12  1  0  0  0  0
 11 30  1  0  0  0  0
 14 19  1  0  0  0  0
 14 31  1  0  0  0  0
 15 20  1  0  0  0  0
 15 32  1  0  0  0  0
 16 25  2  0  0  0  0
 16 26  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 23  1  0  0  0  0
 18 37  1  0  0  0  0
 19 20  2  0  0  0  0
 19 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 24  1  0  0  0  0
 21 40  1  0  0  0  0
 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
 22 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 27  1  0  0  0  0
 25 46  1  0  0  0  0
 26 28  2  0  0  0  0
 26 47  1  0  0  0  0
 27 29  2  0  0  0  0
 27 48  1  0  0  0  0
 28 29  1  0  0  0  0
 28 49  1  0  0  0  0
 29 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
55778598

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
640

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAAAAAAAwYMEAAAAAAACBUAAAHgAQAAAADAiBmAQywIPAAACIAiVSUACCAAAhAgAIiAEIdMgIYHLAlZGUIAhglgDIyYcciICOAAAAAAACACAAAAAAAAQAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-methyl-N-[2-(N-methylanilino)phenyl]-2-oxo-quinoline-4-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
1-methyl-N-[2-(N-methylanilino)phenyl]-2-oxo-4-quinolinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-methyl-<I>N</I>-[2-(<I>N</I>-methylanilino)phenyl]-2-oxoquinoline-4-carboxamide

> <PUBCHEM_IUPAC_NAME>
1-methyl-N-[2-(N-methylanilino)phenyl]-2-oxoquinoline-4-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-methyl-N-[2-[methyl(phenyl)amino]phenyl]-2-oxidanylidene-quinoline-4-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-keto-1-methyl-N-[2-(N-methylanilino)phenyl]cinchoninamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H21N3O2/c1-26(17-10-4-3-5-11-17)22-15-9-7-13-20(22)25-24(29)19-16-23(28)27(2)21-14-8-6-12-18(19)21/h3-16H,1-2H3,(H,25,29)

> <PUBCHEM_IUPAC_INCHIKEY>
WZIFHASKFHOQDA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.8

> <PUBCHEM_EXACT_MASS>
383.16337692

> <PUBCHEM_MOLECULAR_FORMULA>
C24H21N3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
383.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1C2=CC=CC=C2C(=CC1=O)C(=O)NC3=CC=CC=C3N(C)C4=CC=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1C2=CC=CC=C2C(=CC1=O)C(=O)NC3=CC=CC=C3N(C)C4=CC=CC=C4

> <PUBCHEM_CACTVS_TPSA>
52.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
383.16337692

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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  21  8
11  12  8
14  19  8
15  20  8
16  25  8
16  26  8
18  23  8
19  20  8
21  24  8
23  24  8
25  27  8
26  28  8
27  29  8
28  29  8
3  12  8
3  7  8
6  14  8
6  7  8
6  8  8
7  15  8
8  11  8
9  10  8
9  18  8

$$$$