56190487
  -OEChem-05102402342D

 53 56  0     1  0  0  0  0  0999 V2000
    3.8000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.0000    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    4.6660   -3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -1.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -3.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3422    0.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7407    1.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690   -1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690   -0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -0.8454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -4.1546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6441   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8841   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0460   -4.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2860   -4.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -1.6671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -3.3329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1291    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5331    2.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7272    2.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5331    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7272    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 15  2  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  3 19  1  0  0  0  0
  4  7  1  0  0  0  0
  4 15  1  0  0  0  0
  4 21  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 34  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 16  2  0  0  0  0
  7 17  2  0  0  0  0
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  8 18  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  1  0  0  0  0
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 10 32  1  0  0  0  0
 11 20  2  0  0  0  0
 13 15  1  0  0  0  0
 13 33  1  0  0  0  0
 14 26  2  0  0  0  0
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 16 22  1  0  0  0  0
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 17 23  1  0  0  0  0
 17 36  1  0  0  0  0
 18 24  1  0  0  0  0
 18 37  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
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 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 22 23  2  0  0  0  0
 22 45  1  0  0  0  0
 23 46  1  0  0  0  0
 24 25  2  0  0  0  0
 24 47  1  0  0  0  0
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 26 28  1  0  0  0  0
 26 49  1  0  0  0  0
 27 29  2  0  0  0  0
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 28 30  2  0  0  0  0
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 29 30  1  0  0  0  0
 29 52  1  0  0  0  0
 30 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56190487

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
655

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAAAAAAAwYMEAAAAAAACBUAAAHgAQAAAADAjBmAQywIPAAACIAiVSUACCAAAhAgAIiAEIdMgIYDLAlZGUIAhglgDIyYcciICOAAAAAAACACAAAAAAAAQAQAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H23N3O2/c1-27(17-18-10-4-3-5-11-18)23-15-9-7-13-21(23)26-25(30)20-16-24(29)28(2)22-14-8-6-12-19(20)22/h3-16H,17H2,1-2H3,(H,26,30)

> <PUBCHEM_IUPAC_INCHIKEY>
KVGYSBSAYOQZPP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.7

> <PUBCHEM_EXACT_MASS>
397.17902698

> <PUBCHEM_MOLECULAR_FORMULA>
C25H23N3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
397.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1C2=CC=CC=C2C(=CC1=O)C(=O)NC3=CC=CC=C3N(C)CC4=CC=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1C2=CC=CC=C2C(=CC1=O)C(=O)NC3=CC=CC=C3N(C)CC4=CC=CC=C4

> <PUBCHEM_CACTVS_TPSA>
52.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
397.17902698

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
11  20  8
13  15  8
14  26  8
14  27  8
16  22  8
17  23  8
18  24  8
20  25  8
22  23  8
24  25  8
26  28  8
27  29  8
28  30  8
29  30  8
4  15  8
4  7  8
6  16  8
6  7  8
6  9  8
7  17  8
8  11  8
8  18  8
9  13  8

$$$$