57263522
  -OEChem-05122406512D

 41 43  0     0  0  0  0  0  0999 V2000
    4.6660    1.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.1550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.3450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942   -1.1550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -1.1897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    0.8797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.3658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -1.8096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    1.4996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5287    1.3200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7316    1.3200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0460   -2.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -2.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2860   -2.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -0.9879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    0.6779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    1.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4592   -0.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291    2.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2651    0.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -1.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1312   -0.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942   -1.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 37  1  0  0  0  0
  2 11  2  0  0  0  0
  3 14  2  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  4 15  1  0  0  0  0
  5 14  1  0  0  0  0
  5 16  1  0  0  0  0
  5 32  1  0  0  0  0
  6 24  1  0  0  0  0
  6 40  1  0  0  0  0
  6 41  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 14  1  0  0  0  0
 12 18  1  0  0  0  0
 12 25  1  0  0  0  0
 13 19  1  0  0  0  0
 13 26  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 17  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 20  2  0  0  0  0
 17 21  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
 20 22  1  0  0  0  0
 20 35  1  0  0  0  0
 21 23  2  0  0  0  0
 21 36  1  0  0  0  0
 22 24  2  0  0  0  0
 22 38  1  0  0  0  0
 23 24  1  0  0  0  0
 23 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57263522

> <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>
AAADceB7MAAAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAHgAQCAAADAzBmAQywIPAAgCIAiVSUACCAAAhIgAIiIEIbMgIJirI0ZGEcAhm1gHI2QeQwCAOCAAAAAACAAAQAAAAAAQAAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(4-aminobenzyl)-4-hydroxy-2-keto-1-methyl-quinoline-3-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H17N3O3/c1-21-14-5-3-2-4-13(14)16(22)15(18(21)24)17(23)20-10-11-6-8-12(19)9-7-11/h2-9,22H,10,19H2,1H3,(H,20,23)

> <PUBCHEM_IUPAC_INCHIKEY>
OFFDJTIDIVPYHF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.3

> <PUBCHEM_EXACT_MASS>
323.12699141

> <PUBCHEM_MOLECULAR_FORMULA>
C18H17N3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
323.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1C2=CC=CC=C2C(=C(C1=O)C(=O)NCC3=CC=C(C=C3)N)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1C2=CC=CC=C2C(=C(C1=O)C(=O)NCC3=CC=C(C=C3)N)O

> <PUBCHEM_CACTVS_TPSA>
95.7

> <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  18  8
13  19  8
17  20  8
17  21  8
18  19  8
20  22  8
21  23  8
22  24  8
23  24  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

$$$$