899144
  -OEChem-05142406412D

 37 40  0     0  0  0  0  0  0999 V2000
    3.8000    1.2306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0321    3.7694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -2.2694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    1.2306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3411    2.8184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -1.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -2.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -0.2348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -2.3041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -3.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -1.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -3.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -2.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -3.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    2.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7230    2.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0321    3.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690   -0.4594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    0.3852    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -2.9240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -0.4365    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -2.1023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8612   -3.5794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -1.1494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690    0.9206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -4.3894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671   -1.9594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671   -3.5794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1334    2.6268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6676    4.2710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2  5  1  0  0  0  0
  2 24  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  2  0  0  0  0
  4 14  1  0  0  0  0
  4 22  1  0  0  0  0
  4 32  1  0  0  0  0
  5 22  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  2  0  0  0  0
  7 10  2  0  0  0  0
  7 14  1  0  0  0  0
  8 13  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 25  1  0  0  0  0
 11 17  2  0  0  0  0
 11 18  1  0  0  0  0
 12 15  1  0  0  0  0
 12 26  1  0  0  0  0
 13 16  1  0  0  0  0
 13 27  1  0  0  0  0
 15 16  2  0  0  0  0
 15 28  1  0  0  0  0
 16 29  1  0  0  0  0
 17 19  1  0  0  0  0
 17 30  1  0  0  0  0
 18 20  2  0  0  0  0
 18 31  1  0  0  0  0
 19 21  2  0  0  0  0
 19 33  1  0  0  0  0
 20 21  1  0  0  0  0
 20 34  1  0  0  0  0
 21 35  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 36  1  0  0  0  0
 24 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
899144

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
438

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7MAAAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAACx/AAAHgAUAAAADAihngIx9PLYEACpAy9y9gCCgCAlIiApmCE2bNqIJPrAnZGEIYhilQrIyccciMCOgAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-isoxazol-3-yl-2-phenyl-quinoline-4-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(3-isoxazolyl)-2-phenyl-4-quinolinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(1,2-oxazol-3-yl)-2-phenylquinoline-4-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-(1,2-oxazol-3-yl)-2-phenylquinoline-4-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(1,2-oxazol-3-yl)-2-phenyl-quinoline-4-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-isoxazol-3-yl-2-phenyl-cinchoninamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H13N3O2/c23-19(21-18-10-11-24-22-18)15-12-17(13-6-2-1-3-7-13)20-16-9-5-4-8-14(15)16/h1-12H,(H,21,22,23)

> <PUBCHEM_IUPAC_INCHIKEY>
CDDDIKSIXQVQAT-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
315.100776666

> <PUBCHEM_MOLECULAR_FORMULA>
C19H13N3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
315.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)C2=NC3=CC=CC=C3C(=C2)C(=O)NC4=NOC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)C2=NC3=CC=CC=C3C(=C2)C(=O)NC4=NOC=C4

> <PUBCHEM_CACTVS_TPSA>
68

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
315.100776666

> <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>
11  17  8
11  18  8
12  15  8
13  16  8
15  16  8
17  19  8
18  20  8
19  21  8
2  24  8
2  5  8
20  21  8
22  23  8
23  24  8
3  8  8
3  9  8
5  22  8
6  12  8
6  7  8
6  8  8
7  10  8
8  13  8
9  10  8

$$$$