26701
  -OEChem-05042414072D

 28 30  0     1  0  0  0  0  0999 V2000
    2.8954   -0.0402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4645   -0.3492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6166    1.7199    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2044    0.9109    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0233    2.6334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8324    3.2212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9188    3.6280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2044    0.9109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7044   -0.6280    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7044   -1.6280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5134   -0.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8384   -2.1280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5704   -2.1280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8384   -3.1280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5704   -3.1280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7044   -3.6280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4110    2.7304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2784    2.7905    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1791    3.7352    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0688    4.2296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3003    3.6712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.6551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2568   -0.9094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014   -1.8180    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1074   -1.8180    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014   -3.4380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1074   -3.4380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7044   -4.2480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 11  2  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 22  1  0  0  0  0
  4  8  2  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 23  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 24  1  0  0  0  0
 13 15  2  0  0  0  0
 13 25  1  0  0  0  0
 14 16  2  0  0  0  0
 14 26  1  0  0  0  0
 15 16  1  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
26701

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
317

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMAAAAAAAAAAAAAAAGAAAAQAAAAAwAAAAAAAAAAABAAAAHgAQAAAADDzhmAYxAILABACoAiFSNAICAAEgAAAJiIFICIkKJjKAvR2NMAAk0AEIqAeYyKCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(cyclopropylamino)-5-phenyl-oxazol-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
2-(cyclopropylamino)-5-phenyl-4-oxazolone

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(cyclopropylamino)-5-phenyl-1,3-oxazol-4-one

> <PUBCHEM_IUPAC_NAME>
2-(cyclopropylamino)-5-phenyl-1,3-oxazol-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(cyclopropylamino)-5-phenyl-1,3-oxazol-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(cyclopropylamino)-5-phenyl-2-oxazolin-4-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H12N2O2/c15-11-10(8-4-2-1-3-5-8)16-12(14-11)13-9-6-7-9/h1-5,9-10H,6-7H2,(H,13,14,15)

> <PUBCHEM_IUPAC_INCHIKEY>
DNRKTAYPGADPGW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.9

> <PUBCHEM_EXACT_MASS>
216.089877630

> <PUBCHEM_MOLECULAR_FORMULA>
C12H12N2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
216.24

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC1NC2=NC(=O)C(O2)C3=CC=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CC1NC2=NC(=O)C(O2)C3=CC=CC=C3

> <PUBCHEM_CACTVS_TPSA>
50.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
216.089877630

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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  12  8
10  13  8
12  14  8
13  15  8
14  16  8
15  16  8
9  10  3

$$$$