946201
  -OEChem-05072413182D

 35 37  0     0  0  0  0  0  0999 V2000
    6.4903    3.2880    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6456    0.9269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.1664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.8336    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8147    2.5360    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3503    3.6664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.1664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    1.6700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3092    1.5655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8366    2.3281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8970    2.3745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7160    0.6519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.1664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8916    2.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7105    0.5474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2983    1.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0934    2.9973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    1.1436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.3564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.3564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3516    0.1504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.9764    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.9764    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2560    2.7716    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9627   -0.0190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9149    1.2916    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -3.1295    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.9764    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -4.2033    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3 16  1  0  0  0  0
  3 23  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 24  1  0  0  0  0
  5  9  2  0  0  0  0
  5 11  1  0  0  0  0
  6 22  3  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 11  2  0  0  0  0
  9 10  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  2  0  0  0  0
 11 22  1  0  0  0  0
 12 17  1  0  0  0  0
 12 25  1  0  0  0  0
 13 18  2  0  0  0  0
 13 26  1  0  0  0  0
 14 19  2  0  0  0  0
 15 20  1  0  0  0  0
 15 27  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 28  1  0  0  0  0
 18 29  1  0  0  0  0
 19 21  1  0  0  0  0
 19 30  1  0  0  0  0
 20 21  2  0  0  0  0
 20 31  1  0  0  0  0
 21 32  1  0  0  0  0
 23 33  1  0  0  0  0
 23 34  1  0  0  0  0
 23 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
946201

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
433

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7MAAEAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAAB0AAAHgIQAAAADA6BniIyxpLIFEC4ByVyVASiiCAvdyAIiCGnftkO5vLFt7ufOSjk1BHY7Ye4yCCOAEAAAAABAAAAgAAAAAIAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(2-chlorophenyl)-5-(4-methoxyanilino)oxazole-4-carbonitrile

> <PUBCHEM_IUPAC_CAS_NAME>
2-(2-chlorophenyl)-5-(4-methoxyanilino)-4-oxazolecarbonitrile

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(2-chlorophenyl)-5-(4-methoxyanilino)-1,3-oxazole-4-carbonitrile

> <PUBCHEM_IUPAC_NAME>
2-(2-chlorophenyl)-5-(4-methoxyanilino)-1,3-oxazole-4-carbonitrile

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(2-chlorophenyl)-5-[(4-methoxyphenyl)amino]-1,3-oxazole-4-carbonitrile

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(2-chlorophenyl)-5-(p-anisidino)oxazole-4-carbonitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H12ClN3O2/c1-22-12-8-6-11(7-9-12)20-17-15(10-19)21-16(23-17)13-4-2-3-5-14(13)18/h2-9,20H,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
RXBBQCAWCVEWFQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.1

> <PUBCHEM_EXACT_MASS>
325.0618043

> <PUBCHEM_MOLECULAR_FORMULA>
C17H12ClN3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
325.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=C(C=C1)NC2=C(N=C(O2)C3=CC=CC=C3Cl)C#N

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=C(C=C1)NC2=C(N=C(O2)C3=CC=CC=C3Cl)C#N

> <PUBCHEM_CACTVS_TPSA>
71.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
325.0618043

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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  14  8
10  15  8
12  17  8
13  18  8
14  19  8
15  20  8
16  17  8
16  18  8
19  21  8
2  8  8
2  9  8
20  21  8
5  11  8
5  9  8
7  12  8
7  13  8
8  11  8

$$$$