69408536
  -OEChem-04232422102D

 43 45  0     0  0  0  0  0  0999 V2000
    4.6660    1.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    3.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.6900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    3.6900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -1.3447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    0.7247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -3.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -4.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -3.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    3.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0555   -2.2023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4540   -2.8926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -1.9646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    1.3446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -1.1429    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    0.5229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9951   -4.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8612    2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291    2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010   -2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -4.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010   -4.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4762    1.6074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8747    2.2977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671    3.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 36  1  0  0  0  0
  2 11  2  0  0  0  0
  3 18  2  0  0  0  0
  4 26  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6 18  1  0  0  0  0
  6 25  1  0  0  0  0
  6 35  1  0  0  0  0
  7 26  1  0  0  0  0
  7 42  1  0  0  0  0
  7 43  1  0  0  0  0
  8 10  1  0  0  0  0
  8 15  2  0  0  0  0
  9 14  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 13  1  0  0  0  0
 10 16  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 18  1  0  0  0  0
 14 20  2  0  0  0  0
 14 21  1  0  0  0  0
 15 17  1  0  0  0  0
 15 29  1  0  0  0  0
 16 19  1  0  0  0  0
 16 30  1  0  0  0  0
 17 19  2  0  0  0  0
 17 31  1  0  0  0  0
 19 32  1  0  0  0  0
 20 22  1  0  0  0  0
 20 33  1  0  0  0  0
 21 23  2  0  0  0  0
 21 34  1  0  0  0  0
 22 24  2  0  0  0  0
 22 37  1  0  0  0  0
 23 24  1  0  0  0  0
 23 38  1  0  0  0  0
 24 39  1  0  0  0  0
 25 26  1  0  0  0  0
 25 40  1  0  0  0  0
 25 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69408536

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
610

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAHgAQCAAADAzBmAQwwIPAAgCIAiVSUACCAAAhIgAIiIGIbMgIZirI0bGUcAhm1gHI2QeQwCAOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(2-amino-2-oxo-ethyl)-1-benzyl-4-hydroxy-2-oxo-quinoline-3-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(2-amino-2-oxoethyl)-4-hydroxy-2-oxo-1-(phenylmethyl)-3-quinolinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(2-amino-2-oxoethyl)-1-benzyl-4-hydroxy-2-oxoquinoline-3-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-(2-amino-2-oxoethyl)-1-benzyl-4-hydroxy-2-oxoquinoline-3-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(2-azanyl-2-oxidanylidene-ethyl)-4-oxidanyl-2-oxidanylidene-1-(phenylmethyl)quinoline-3-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(2-amino-2-keto-ethyl)-1-benzyl-4-hydroxy-2-keto-quinoline-3-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H17N3O4/c20-15(23)10-21-18(25)16-17(24)13-8-4-5-9-14(13)22(19(16)26)11-12-6-2-1-3-7-12/h1-9,24H,10-11H2,(H2,20,23)(H,21,25)

> <PUBCHEM_IUPAC_INCHIKEY>
SZJTVNMCFRFEEE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.9

> <PUBCHEM_EXACT_MASS>
351.12190603

> <PUBCHEM_MOLECULAR_FORMULA>
C19H17N3O4

> <PUBCHEM_MOLECULAR_WEIGHT>
351.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)CN2C3=CC=CC=C3C(=C(C2=O)C(=O)NCC(=O)N)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)CN2C3=CC=CC=C3C(=C(C2=O)C(=O)NCC(=O)N)O

> <PUBCHEM_CACTVS_TPSA>
113

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
351.12190603

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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
10  16  8
11  12  8
12  13  8
14  20  8
14  21  8
15  17  8
16  19  8
17  19  8
20  22  8
21  23  8
22  24  8
23  24  8
5  11  8
5  8  8
8  10  8
8  15  8

$$$$