59818276
  -OEChem-04242421042D

 39 41  0     0  0  0  0  0  0999 V2000
    4.7026    0.3594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.6351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.1351    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5116   -1.0418    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3077    4.2215    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.1351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.6351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.6351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.6351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.6351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.1351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.6351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6808    0.5674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.1351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0875    1.4809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.1351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -0.2987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0820    1.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4997    2.2899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4888    2.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9064    3.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9010    3.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -5.1351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7144    5.1351    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.3251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.8251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -3.9451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.7551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.5981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.8251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -2.6720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7974   -0.3635    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4464    1.0838    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8831    2.2251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1054    2.5638    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5420    3.7050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8441   -5.1351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -5.7551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0841   -5.1351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2 16  2  0  0  0  0
  3  6  1  0  0  0  0
  3 12  1  0  0  0  0
  3 26  1  0  0  0  0
  4 12  2  0  0  0  0
  4 17  1  0  0  0  0
  5 22  1  0  0  0  0
  5 24  3  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  2  0  0  0  0
  8 25  1  0  0  0  0
  9 11  1  0  0  0  0
  9 16  1  0  0  0  0
 10 11  2  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  2  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 23  1  0  0  0  0
 17 32  1  0  0  0  0
 18 20  1  0  0  0  0
 18 33  1  0  0  0  0
 19 21  2  0  0  0  0
 19 34  1  0  0  0  0
 20 22  2  0  0  0  0
 20 35  1  0  0  0  0
 21 22  1  0  0  0  0
 21 36  1  0  0  0  0
 23 37  1  0  0  0  0
 23 38  1  0  0  0  0
 23 39  1  0  0  0  0
M  CHG  2   5   1  24  -1
M  END
> <PUBCHEM_COMPOUND_CID>
59818276

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
492

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7MAAAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAAB0AAAHgAQAAAADAzBmgQ/1JLIFEC4ArR3dASCiCk/QiAJ2AGrbMmOJjLAvbmNMQhs1gNY6aec2eGeSAAAQAACAACQAACAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[3-[[5-(4-isocyanophenyl)oxazol-2-yl]amino]-4-methyl-phenyl]ethanone

> <PUBCHEM_IUPAC_CAS_NAME>
1-[3-[[5-(4-isocyanophenyl)-2-oxazolyl]amino]-4-methylphenyl]ethanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[3-[[5-(4-isocyanophenyl)-1,3-oxazol-2-yl]amino]-4-methylphenyl]ethanone

> <PUBCHEM_IUPAC_NAME>
1-[3-[[5-(4-isocyanophenyl)-1,3-oxazol-2-yl]amino]-4-methylphenyl]ethanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[3-[[5-(4-isocyanophenyl)-1,3-oxazol-2-yl]amino]-4-methyl-phenyl]ethanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[3-[[5-(4-isocyanophenyl)oxazol-2-yl]amino]-4-methyl-phenyl]ethanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H15N3O2/c1-12-4-5-15(13(2)23)10-17(12)22-19-21-11-18(24-19)14-6-8-16(20-3)9-7-14/h4-11H,1-2H3,(H,21,22)

> <PUBCHEM_IUPAC_INCHIKEY>
DPJYAEMCSKLSFV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
317.116426730

> <PUBCHEM_MOLECULAR_FORMULA>
C19H15N3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
317.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C=C(C=C1)C(=O)C)NC2=NC=C(O2)C3=CC=C(C=C3)[N+]#[C-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C=C(C=C1)C(=O)C)NC2=NC=C(O2)C3=CC=C(C=C3)[N+]#[C-]

> <PUBCHEM_CACTVS_TPSA>
59.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
317.116426730

> <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>
1  12  8
1  13  8
10  11  8
13  17  8
15  18  8
15  19  8
18  20  8
19  21  8
20  22  8
21  22  8
4  12  8
4  17  8
6  7  8
6  8  8
7  10  8
8  9  8
9  11  8

$$$$