46497555
  -OEChem-05102423442D

 42 44  0     0  0  0  0  0  0999 V2000
    5.8301    3.7694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.7694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.7306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8301    3.7694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.7306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.2694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1391    2.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0902    2.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5211    2.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2981    1.5312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8334    3.1785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5700    2.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2492    1.2222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7844    2.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9923    1.8913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8374    1.1163    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7044    3.7849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3785    3.0990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9804    2.3178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7616    1.9197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3781    0.6157    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2452    3.2843    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5820    1.6997    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    1.0406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.9594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -0.4594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -3.5794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.5794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.3894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.7325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.5794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -2.8064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 10  1  0  0  0  0
  2 19  1  0  0  0  0
  2 25  1  0  0  0  0
  3 11  2  0  0  0  0
  4  8  2  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 34  1  0  0  0  0
  6 21  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 26  1  0  0  0  0
 13 16  2  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 18  2  0  0  0  0
 15 31  1  0  0  0  0
 16 18  1  0  0  0  0
 16 32  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 33  1  0  0  0  0
 19 22  2  0  0  0  0
 20 23  1  0  0  0  0
 20 35  1  0  0  0  0
 21 36  1  0  0  0  0
 22 24  1  0  0  0  0
 22 37  1  0  0  0  0
 23 24  2  0  0  0  0
 23 38  1  0  0  0  0
 24 39  1  0  0  0  0
 25 40  1  0  0  0  0
 25 41  1  0  0  0  0
 25 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46497555

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
465

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAAB0AAAHgAcAAAADAzBngYyhpByBACpA7VzUgCSCAAkIAA6mCEmTNoMJr6M8ZuAMeBm6BkI6UeYyOCOAAAAAAAIAAAAAAAAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[(E)-(2-methoxyphenyl)methyleneamino]-5-methyl-3-phenyl-isoxazole-4-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[(E)-(2-methoxyphenyl)methylideneamino]-5-methyl-3-phenyl-4-isoxazolecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[(<I>E</I>)-(2-methoxyphenyl)methylideneamino]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-[(E)-(2-methoxyphenyl)methylideneamino]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[(E)-(2-methoxyphenyl)methylideneamino]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-methyl-N-[(E)-o-anisylideneamino]-3-phenyl-isoxazole-4-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H17N3O3/c1-13-17(18(22-25-13)14-8-4-3-5-9-14)19(23)21-20-12-15-10-6-7-11-16(15)24-2/h3-12H,1-2H3,(H,21,23)/b20-12+

> <PUBCHEM_IUPAC_INCHIKEY>
LGHFZQATRIBIQP-UDWIEESQSA-N

> <PUBCHEM_XLOGP3_AA>
3.3

> <PUBCHEM_EXACT_MASS>
335.12699141

> <PUBCHEM_MOLECULAR_FORMULA>
C19H17N3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
335.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C(=NO1)C2=CC=CC=C2)C(=O)NN=CC3=CC=CC=C3OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C(=NO1)C2=CC=CC=C2)C(=O)N/N=C/C3=CC=CC=C3OC

> <PUBCHEM_CACTVS_TPSA>
76.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
335.12699141

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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>
1  10  8
1  4  8
12  15  8
13  16  8
15  18  8
16  18  8
17  19  8
17  20  8
19  22  8
20  23  8
22  24  8
23  24  8
4  8  8
7  10  8
7  8  8
9  12  8
9  13  8

$$$$