70789497
  -OEChem-04262416492D

 43 46  0     0  0  0  0  0  0999 V2000
    3.8000    1.7306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7230    3.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.7694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    1.7306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3411    3.3184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -1.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -3.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -2.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -2.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -1.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -1.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    0.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -1.8041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -4.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -3.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    2.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0321    4.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0321    4.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690    0.0406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8612   -3.0794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.6494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671   -1.4594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    0.8852    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -2.4240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6441   -4.2694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -4.8894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8841   -4.2694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6862   -3.8064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5331   -3.5794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3062   -2.7325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    0.0635    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -1.6023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690    1.4206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6676    4.7710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3965    4.7710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  2  0  0  0  0
  2 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3  6  2  0  0  0  0
  3 10  1  0  0  0  0
  4 19  1  0  0  0  0
  4 24  1  0  0  0  0
  4 41  1  0  0  0  0
  5 24  2  0  0  0  0
  5 26  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  7 13  2  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 17  2  0  0  0  0
  9 11  2  0  0  0  0
  9 19  1  0  0  0  0
 10 18  2  0  0  0  0
 11 27  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 20  1  0  0  0  0
 13 28  1  0  0  0  0
 14 16  1  0  0  0  0
 14 21  1  0  0  0  0
 15 16  2  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 22  1  0  0  0  0
 17 31  1  0  0  0  0
 18 23  1  0  0  0  0
 18 32  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
 22 23  2  0  0  0  0
 22 39  1  0  0  0  0
 23 40  1  0  0  0  0
 25 26  2  0  0  0  0
 25 42  1  0  0  0  0
 26 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70789497

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
500

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAACx/AAAHgAQAAAADAjhngY/1PLIFECoAz139ASCiCk/QiAJ2CG7ZNmOIPLAnbGNIQhohyLYyacciMCOwAACAAASAACAAAQAACQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(3,4-dimethylphenyl)-N-oxazol-2-yl-quinoline-4-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-(3,4-dimethylphenyl)-N-(2-oxazolyl)-4-quinolinecarboxamide

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(3,4-dimethylphenyl)-N-oxazol-2-yl-cinchoninamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H17N3O2/c1-13-7-8-15(11-14(13)2)19-12-17(16-5-3-4-6-18(16)23-19)20(25)24-21-22-9-10-26-21/h3-12H,1-2H3,(H,22,24,25)

> <PUBCHEM_IUPAC_INCHIKEY>
DSDYXIKXXPBHHD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.2

> <PUBCHEM_EXACT_MASS>
343.132076794

> <PUBCHEM_MOLECULAR_FORMULA>
C21H17N3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
343.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C=C(C=C1)C2=NC3=CC=CC=C3C(=C2)C(=O)NC4=NC=CO4)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C=C(C=C1)C2=NC3=CC=CC=C3C(=C2)C(=O)NC4=NC=CO4)C

> <PUBCHEM_CACTVS_TPSA>
68

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
343.132076794

> <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  18  8
12  13  8
12  14  8
14  16  8
15  16  8
17  22  8
18  23  8
2  24  8
2  25  8
22  23  8
25  26  8
3  10  8
3  6  8
5  24  8
5  26  8
6  11  8
7  13  8
7  15  8
8  10  8
8  17  8
8  9  8
9  11  8

$$$$