70481921
  -OEChem-05122413472D

 36 38  0     0  0  0  0  0  0999 V2000
    5.5321   -2.5000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -1.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    1.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -1.6546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    1.6546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0555   -1.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4540   -2.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -0.8329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    0.8329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5932    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -0.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 10  1  0  0  0  0
  2 31  1  0  0  0  0
  3 11  2  0  0  0  0
  4 15  2  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 18  1  0  0  0  0
  6 30  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 24  1  0  0  0  0
 13 17  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 16 17  2  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 32  1  0  0  0  0
 20 22  2  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 23  1  0  0  0  0
 22 35  1  0  0  0  0
 23 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70481921

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
514

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7MAAAAgAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAHgAwCAAADAyBmAQwwIPAAgCIAiVSUACCAAAhIgAIiAEIbMgIJirI0ZGEcAhm1gHI2QeQwCAOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-hydroxy-1-(iodomethyl)-2-oxo-N-phenyl-quinoline-3-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
4-hydroxy-1-(iodomethyl)-2-oxo-N-phenyl-3-quinolinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-hydroxy-1-(iodomethyl)-2-oxo-<I>N</I>-phenylquinoline-3-carboxamide

> <PUBCHEM_IUPAC_NAME>
4-hydroxy-1-(iodomethyl)-2-oxo-N-phenylquinoline-3-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(iodanylmethyl)-4-oxidanyl-2-oxidanylidene-N-phenyl-quinoline-3-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-hydroxy-1-(iodomethyl)-2-keto-N-phenyl-quinoline-3-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H13IN2O3/c18-10-20-13-9-5-4-8-12(13)15(21)14(17(20)23)16(22)19-11-6-2-1-3-7-11/h1-9,21H,10H2,(H,19,22)

> <PUBCHEM_IUPAC_INCHIKEY>
XQSCDGXKMOHERP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.2

> <PUBCHEM_EXACT_MASS>
419.99709

> <PUBCHEM_MOLECULAR_FORMULA>
C17H13IN2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
420.20

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

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

> <PUBCHEM_CACTVS_TPSA>
69.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
419.99709

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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  21  8
20  22  8
21  23  8
22  23  8
5  11  8
5  7  8
7  12  8
7  8  8
8  10  8
8  13  8
9  10  8
9  11  8

$$$$