70481841
  -OEChem-05062419452D

 41 43  0     0  0  0  0  0  0999 V2000
    4.6660    1.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.5600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.0600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    1.9400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -1.5947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    0.4747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -2.2146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    1.0946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0460   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -3.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2860   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -1.3929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    0.2729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5932    1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -0.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291    1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991    0.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2842    0.9031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1312    1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9042    1.9769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 35  1  0  0  0  0
  2 11  2  0  0  0  0
  3 15  2  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  4 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 18  1  0  0  0  0
  5 32  1  0  0  0  0
  6 21  1  0  0  0  0
  6 24  1  0  0  0  0
  6 38  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  2  0  0  0  0
  8 10  1  0  0  0  0
  8 13  2  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 25  1  0  0  0  0
 13 17  1  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 16 17  2  0  0  0  0
 16 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 22  1  0  0  0  0
 19 33  1  0  0  0  0
 20 23  2  0  0  0  0
 20 34  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 36  1  0  0  0  0
 23 37  1  0  0  0  0
 24 39  1  0  0  0  0
 24 40  1  0  0  0  0
 24 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70481841

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
538

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAHgAQCAAADAyBmAQywIPAAgCIAiVSUACCAAAhIgAIiIEIbMgIJirI0ZGEcAhm1gHI2QeQwCAOAACAAAACAAAAAQAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-hydroxy-1-methyl-N-[4-(methylamino)phenyl]-2-oxo-quinoline-3-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
4-hydroxy-1-methyl-N-[4-(methylamino)phenyl]-2-oxo-3-quinolinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-hydroxy-1-methyl-<I>N</I>-[4-(methylamino)phenyl]-2-oxoquinoline-3-carboxamide

> <PUBCHEM_IUPAC_NAME>
4-hydroxy-1-methyl-N-[4-(methylamino)phenyl]-2-oxoquinoline-3-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-methyl-N-[4-(methylamino)phenyl]-4-oxidanyl-2-oxidanylidene-quinoline-3-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-hydroxy-2-keto-1-methyl-N-[4-(methylamino)phenyl]quinoline-3-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H17N3O3/c1-19-11-7-9-12(10-8-11)20-17(23)15-16(22)13-5-3-4-6-14(13)21(2)18(15)24/h3-10,19,22H,1-2H3,(H,20,23)

> <PUBCHEM_IUPAC_INCHIKEY>
LBEOWVHQVQCETG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.5

> <PUBCHEM_EXACT_MASS>
323.12699141

> <PUBCHEM_MOLECULAR_FORMULA>
C18H17N3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
323.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CNC1=CC=C(C=C1)NC(=O)C2=C(C3=CC=CC=C3N(C2=O)C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CNC1=CC=C(C=C1)NC(=O)C2=C(C3=CC=CC=C3N(C2=O)C)O

> <PUBCHEM_CACTVS_TPSA>
81.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
323.12699141

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
12  16  8
13  17  8
16  17  8
18  19  8
18  20  8
19  22  8
20  23  8
21  22  8
21  23  8
4  11  8
4  7  8
7  12  8
7  8  8
8  10  8
8  13  8
9  10  8
9  11  8

$$$$