44554592
  -OEChem-05132410302D

 33 35  0     0  0  0  0  0  0999 V2000
    2.0000   -1.1837    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8398   -2.3216    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1379   -0.3439    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5900    2.5166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1884    1.9573    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1884   -0.2897    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2135   -0.0672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7796    0.8338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5900   -0.8490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9702    1.3338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9702    0.3338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2135    1.7348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6011   -0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9777   -1.4818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9553   -1.7799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8642    1.8684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8642   -0.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3430   -2.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3318   -2.5617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9888   -1.3328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7702    1.3546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7702    0.3130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2948    1.2203    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2948    0.4472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3746   -0.1228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3264    2.5617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5684   -1.8723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8570    2.4884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8570   -0.8208    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9564   -2.8974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5583   -3.1389    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3060    1.6667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3060    0.0009    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 20  1  0  0  0  0
  3 20  1  0  0  0  0
  4 12  2  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
  5 26  1  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 13  2  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 10 16  2  0  0  0  0
 11 17  2  0  0  0  0
 13 14  1  0  0  0  0
 13 25  1  0  0  0  0
 14 18  2  0  0  0  0
 14 20  1  0  0  0  0
 15 19  2  0  0  0  0
 15 27  1  0  0  0  0
 16 21  1  0  0  0  0
 16 28  1  0  0  0  0
 17 22  1  0  0  0  0
 17 29  1  0  0  0  0
 18 19  1  0  0  0  0
 18 30  1  0  0  0  0
 19 31  1  0  0  0  0
 21 22  2  0  0  0  0
 21 32  1  0  0  0  0
 22 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44554592

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
461

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7IYAAAAAAAAAAAAAAAAAAAAAAAAAwYAAABAAAAAABQAAAHwAQAAAADAiBmBAwwILAAACoAyVyVACCAAAhAgAIiAEwdJgIYLLAkZGUIAhglADIyAcYiMCOAAACAAAAACAAAAQAAAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[3-(trifluoromethyl)phenyl]-1,3-dihydro-1,5-benzodiazepin-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
4-[3-(trifluoromethyl)phenyl]-1,3-dihydro-1,5-benzodiazepin-2-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[3-(trifluoromethyl)phenyl]-1,3-dihydro-1,5-benzodiazepin-2-one

> <PUBCHEM_IUPAC_NAME>
4-[3-(trifluoromethyl)phenyl]-1,3-dihydro-1,5-benzodiazepin-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[3-(trifluoromethyl)phenyl]-1,3-dihydro-1,5-benzodiazepin-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[3-(trifluoromethyl)phenyl]-1,3-dihydro-1,5-benzodiazepin-2-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H11F3N2O/c17-16(18,19)11-5-3-4-10(8-11)14-9-15(22)21-13-7-2-1-6-12(13)20-14/h1-8H,9H2,(H,21,22)

> <PUBCHEM_IUPAC_INCHIKEY>
WHPYBXIVJQKEER-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.3

> <PUBCHEM_EXACT_MASS>
304.08234746

> <PUBCHEM_MOLECULAR_FORMULA>
C16H11F3N2O

> <PUBCHEM_MOLECULAR_WEIGHT>
304.27

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(=NC2=CC=CC=C2NC1=O)C3=CC(=CC=C3)C(F)(F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1C(=NC2=CC=CC=C2NC1=O)C3=CC(=CC=C3)C(F)(F)F

> <PUBCHEM_CACTVS_TPSA>
41.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
304.08234746

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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  11  8
10  16  8
11  17  8
13  14  8
14  18  8
15  19  8
16  21  8
17  22  8
18  19  8
21  22  8
9  13  8
9  15  8

$$$$