56603999
  -OEChem-05072412292D

 32 33  0     0  0  0  0  0  0999 V2000
    8.9714    4.0647    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    3.5686    5.1145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    3.6200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3776    3.7133    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.1200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9535    6.2360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5468    5.3224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0468    4.4564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3657    7.0450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9480    6.3405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7725    7.9585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3548    7.2540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7670    8.0631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0611    3.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6634    4.3916    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7491    6.9802    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3125    5.8389    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1951    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4080    8.4601    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9714    7.3189    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0192    8.6295    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  7  1  0  0  0  0
  2  9  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 22  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 21  3  0  0  0  0
  6  7  1  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 10  2  0  0  0  0
  8 13  1  0  0  0  0
  8 14  2  0  0  0  0
 10 23  1  0  0  0  0
 11 16  1  0  0  0  0
 11 24  1  0  0  0  0
 12 17  2  0  0  0  0
 12 25  1  0  0  0  0
 13 15  2  0  0  0  0
 13 26  1  0  0  0  0
 14 18  1  0  0  0  0
 14 27  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 19  2  0  0  0  0
 16 28  1  0  0  0  0
 17 19  1  0  0  0  0
 17 29  1  0  0  0  0
 18 20  2  0  0  0  0
 18 30  1  0  0  0  0
 19 31  1  0  0  0  0
 20 32  1  0  0  0  0
M  CHG  1   1  -1
M  END
> <PUBCHEM_COMPOUND_CID>
56603999

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
358

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7IAAEAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAAB0AAAHgAQAAAADAzBmgQ91JLIFEC4BrR3dASiiCk/QiAJ2AGrbMmOpjLAvbmNMQhs1gNY6a+YyKCOAAAAQAAAAAAAAACAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[(5-phenyloxazol-2-yl)amino]benzonitrile;chloride

> <PUBCHEM_IUPAC_CAS_NAME>
3-[(5-phenyl-2-oxazolyl)amino]benzonitrile;chloride

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-[(5-phenyl-1,3-oxazol-2-yl)amino]benzonitrile;chloride

> <PUBCHEM_IUPAC_NAME>
3-[(5-phenyl-1,3-oxazol-2-yl)amino]benzonitrile;chloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[(5-phenyl-1,3-oxazol-2-yl)amino]benzenecarbonitrile;chloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[(5-phenyloxazol-2-yl)amino]benzonitrile;chloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H11N3O.ClH/c17-10-12-5-4-8-14(9-12)19-16-18-11-15(20-16)13-6-2-1-3-7-13;/h1-9,11H,(H,18,19);1H/p-1

> <PUBCHEM_IUPAC_INCHIKEY>
UMRCHWHZJBYWLH-UHFFFAOYSA-M

> <PUBCHEM_EXACT_MASS>
296.0590647

> <PUBCHEM_MOLECULAR_FORMULA>
C16H11ClN3O-

> <PUBCHEM_MOLECULAR_WEIGHT>
296.73

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)C2=CN=C(O2)NC3=CC=CC(=C3)C#N.[Cl-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)C2=CN=C(O2)NC3=CC=CC(=C3)C#N.[Cl-]

> <PUBCHEM_CACTVS_TPSA>
61.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
296.0590647

> <PUBCHEM_TOTAL_CHARGE>
-1

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  16  8
12  17  8
13  15  8
14  18  8
15  20  8
16  19  8
17  19  8
18  20  8
2  7  8
2  9  8
4  10  8
4  9  8
6  11  8
6  12  8
7  10  8
8  13  8
8  14  8

$$$$