54692915
  -OEChem-05092411452D

 42 45  0     0  0  0  0  0  0999 V2000
    4.6660    1.7180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.2820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.7180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.2820    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.2180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2332    1.7068    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0379    0.3129    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.7820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.2180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.2180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -2.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.7820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -1.3166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    0.7527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -2.7820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    0.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2050    1.9160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7050    1.0499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7050    2.7820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7050    1.0499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7050    2.7820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2050    1.9160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0555   -2.1743    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4540   -2.8646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -1.9366    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    1.3726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2221   -3.3189    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690   -3.0920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8421   -2.2450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -1.1149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    0.5509    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.4020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7717    2.1208    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291    2.0280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3950    3.3189    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0150    0.5130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0150    3.3189    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8250    1.9160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 38  1  0  0  0  0
  2 12  2  0  0  0  0
  3 16  2  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5 16  1  0  0  0  0
  5 20  1  0  0  0  0
  5 36  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  6 37  1  0  0  0  0
  7 20  2  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  2  0  0  0  0
  9 13  1  0  0  0  0
  9 15  2  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 14 18  1  0  0  0  0
 14 29  1  0  0  0  0
 15 19  1  0  0  0  0
 15 30  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 19  2  0  0  0  0
 18 34  1  0  0  0  0
 19 35  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 23 39  1  0  0  0  0
 24 26  1  0  0  0  0
 24 40  1  0  0  0  0
 25 26  2  0  0  0  0
 25 41  1  0  0  0  0
 26 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54692915

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
620

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAWAAAAAwYIAAAAAAAFiB9AAAHgAQCAAADAzBngQz0LfJkgCoAyVydACCgC2hMqAJmSE4fNiIbqrI2ZGUcAhu1wPI2SeQwCAOAAAAAAACACAAAAAAAAQAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(1H-benzimidazol-2-yl)-1-ethyl-4-hydroxy-2-oxo-quinoline-3-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(1H-benzimidazol-2-yl)-1-ethyl-4-hydroxy-2-oxo-3-quinolinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(1<I>H</I>-benzimidazol-2-yl)-1-ethyl-4-hydroxy-2-oxoquinoline-3-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-(1H-benzimidazol-2-yl)-1-ethyl-4-hydroxy-2-oxoquinoline-3-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(1H-benzimidazol-2-yl)-1-ethyl-4-oxidanyl-2-oxidanylidene-quinoline-3-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(1H-benzimidazol-2-yl)-1-ethyl-4-hydroxy-2-keto-quinoline-3-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H16N4O3/c1-2-23-14-10-6-3-7-11(14)16(24)15(18(23)26)17(25)22-19-20-12-8-4-5-9-13(12)21-19/h3-10,24H,2H2,1H3,(H2,20,21,22,25)

> <PUBCHEM_IUPAC_INCHIKEY>
MSIIQGRNGMMSTR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.7

> <PUBCHEM_EXACT_MASS>
348.12224039

> <PUBCHEM_MOLECULAR_FORMULA>
C19H16N4O3

> <PUBCHEM_MOLECULAR_WEIGHT>
348.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN1C2=CC=CC=C2C(=C(C1=O)C(=O)NC3=NC4=CC=CC=C4N3)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN1C2=CC=CC=C2C(=C(C1=O)C(=O)NC3=NC4=CC=CC=C4N3)O

> <PUBCHEM_CACTVS_TPSA>
98.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
348.12224039

> <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  12  8
10  13  8
14  18  8
15  19  8
18  19  8
21  22  8
21  23  8
22  24  8
23  25  8
24  26  8
25  26  8
4  12  8
4  8  8
6  20  8
6  21  8
7  20  8
7  22  8
8  14  8
8  9  8
9  13  8
9  15  8

$$$$