24819115
  -OEChem-05092419102D

 42 44  0     0  0  0  0  0  0999 V2000
   12.1304   -2.7500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   13.8625    0.2500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.2644    1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5323    2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0061   -1.2741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5381   -0.2875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5323   -0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1343    0.2225    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8625   -1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6663    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6663    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3984    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3984    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7724   -0.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5323    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2644   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8663    0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7724    1.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8663    1.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1304    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2644   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0022   -0.2742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1304   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9964   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9964   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2702   -0.2808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022    0.2158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5323   -0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7795   -0.9046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7795    2.4046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3306    1.5829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1304    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7274   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1319    0.8425    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8735   -0.7573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6705   -0.7542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2644    2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7989    0.6923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0019    0.6892    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8625   -2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3994   -1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 24  1  0  0  0  0
  3 13  1  0  0  0  0
  3 37  1  0  0  0  0
  4 15  2  0  0  0  0
  5 22  2  0  0  0  0
  6 27  1  0  0  0  0
  6 42  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  7 28  1  0  0  0  0
  8 22  1  0  0  0  0
  8 26  1  0  0  0  0
  8 34  1  0  0  0  0
  9 25  1  0  0  0  0
  9 40  1  0  0  0  0
  9 41  1  0  0  0  0
 10 11  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 18  1  0  0  0  0
 12 13  2  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 14 17  2  0  0  0  0
 14 29  1  0  0  0  0
 16 20  2  0  0  0  0
 16 21  1  0  0  0  0
 17 19  1  0  0  0  0
 17 22  1  0  0  0  0
 18 19  2  0  0  0  0
 18 30  1  0  0  0  0
 19 31  1  0  0  0  0
 20 24  1  0  0  0  0
 20 32  1  0  0  0  0
 21 23  2  0  0  0  0
 21 33  1  0  0  0  0
 23 25  1  0  0  0  0
 24 25  2  0  0  0  0
 26 27  1  0  0  0  0
 26 35  1  0  0  0  0
 26 36  1  0  0  0  0
 27 38  1  0  0  0  0
 27 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24819115

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
618

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7OAAGAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAHgIQCAAADA7hmCYwwILAAgCIAqVSUAKCAAAlJwAIiIFIZsgKMDrBl5GEYYhk1gHYyce8yOCOSAAAYACCABCQAADAAQQAIAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(4-amino-3,5-dichloro-phenyl)-3-hydroxy-N-(2-hydroxyethyl)-4-oxo-1H-quinoline-7-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-(4-amino-3,5-dichlorophenyl)-3-hydroxy-N-(2-hydroxyethyl)-4-oxo-1H-quinoline-7-carboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(4-amino-3,5-dichlorophenyl)-3-hydroxy-<I>N</I>-(2-hydroxyethyl)-4-oxo-1<I>H</I>-quinoline-7-carboxamide

> <PUBCHEM_IUPAC_NAME>
2-(4-amino-3,5-dichlorophenyl)-3-hydroxy-N-(2-hydroxyethyl)-4-oxo-1H-quinoline-7-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[4-azanyl-3,5-bis(chloranyl)phenyl]-N-(2-hydroxyethyl)-3-oxidanyl-4-oxidanylidene-1H-quinoline-7-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(4-amino-3,5-dichloro-phenyl)-3-hydroxy-N-(2-hydroxyethyl)-4-keto-1H-quinoline-7-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H15Cl2N3O4/c19-11-5-9(6-12(20)14(11)21)15-17(26)16(25)10-2-1-8(7-13(10)23-15)18(27)22-3-4-24/h1-2,5-7,24,26H,3-4,21H2,(H,22,27)(H,23,25)

> <PUBCHEM_IUPAC_INCHIKEY>
HFXHZBSCKHKLQF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.2

> <PUBCHEM_EXACT_MASS>
407.0439614

> <PUBCHEM_MOLECULAR_FORMULA>
C18H15Cl2N3O4

> <PUBCHEM_MOLECULAR_WEIGHT>
408.2

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC2=C(C=C1C(=O)NCCO)NC(=C(C2=O)O)C3=CC(=C(C(=C3)Cl)N)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC2=C(C=C1C(=O)NCCO)NC(=C(C2=O)O)C3=CC(=C(C(=C3)Cl)N)Cl

> <PUBCHEM_CACTVS_TPSA>
125

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
407.0439614

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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  11  8
10  14  8
11  15  8
11  18  8
12  13  8
13  15  8
14  17  8
16  20  8
16  21  8
17  19  8
18  19  8
20  24  8
21  23  8
23  25  8
24  25  8
7  10  8
7  12  8

$$$$