31157
  -OEChem-05102422472D

 37 39  0     0  0  0  0  0  0999 V2000
    7.5477   -0.8149    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9084    0.5526    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5410    0.9133    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.7079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.6577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5984    0.1486    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5984   -2.0984    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3802   -0.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3802   -1.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1896   -0.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6235   -0.0740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2742    0.0597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6235   -1.8759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8209    1.1235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2742   -2.0096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1803   -0.4541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1803   -1.4957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8209   -3.0734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7765    1.4182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0879    1.8037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0444    0.0492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9990    2.3932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3104    2.7786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2660    3.0734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7049   -0.5884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7049   -1.3615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2670    0.6797    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2670   -2.6296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7160   -1.8078    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2165   -3.2113    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9589   -3.6778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4254   -2.9354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2310    0.9965    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4954    1.6209    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5915    2.5759    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8559    3.2003    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4039    3.6778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 21  1  0  0  0  0
  3 21  1  0  0  0  0
  4 11  2  0  0  0  0
  5 13  2  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 14  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 12 16  2  0  0  0  0
 12 27  1  0  0  0  0
 14 19  2  0  0  0  0
 14 20  1  0  0  0  0
 15 17  2  0  0  0  0
 15 28  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  1  0  0  0  0
 17 29  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 19 22  1  0  0  0  0
 19 33  1  0  0  0  0
 20 23  2  0  0  0  0
 20 34  1  0  0  0  0
 22 24  2  0  0  0  0
 22 35  1  0  0  0  0
 23 24  1  0  0  0  0
 23 36  1  0  0  0  0
 24 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
31157

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
503

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7MYAAAAAAAAAAAAAAAAAAAAAAAAAwYAAABYAAAAABQAAAHwAAAAAADAiBmBQywIMAAACIAiVSUACCAAAhAgAIiAEIdIgIYGrI0ZGUIAhghgDIyAcQgAAOCAAAQAAAACAQAACAAAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-methyl-5-phenyl-7-(trifluoromethyl)-1,5-benzodiazepine-2,4-dione

> <PUBCHEM_IUPAC_CAS_NAME>
1-methyl-5-phenyl-7-(trifluoromethyl)-1,5-benzodiazepine-2,4-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-methyl-5-phenyl-7-(trifluoromethyl)-1,5-benzodiazepine-2,4-dione

> <PUBCHEM_IUPAC_NAME>
1-methyl-5-phenyl-7-(trifluoromethyl)-1,5-benzodiazepine-2,4-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-methyl-5-phenyl-7-(trifluoromethyl)-1,5-benzodiazepine-2,4-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-methyl-5-phenyl-7-(trifluoromethyl)-1,5-benzodiazepine-2,4-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H13F3N2O2/c1-21-13-8-7-11(17(18,19)20)9-14(13)22(16(24)10-15(21)23)12-5-3-2-4-6-12/h2-9H,10H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
DMNPCIKBNDKNTO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
2.4

> <PUBCHEM_EXACT_MASS>
334.09291215

> <PUBCHEM_MOLECULAR_FORMULA>
C17H13F3N2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
334.29

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1C(=O)CC(=O)N(C2=C1C=CC(=C2)C(F)(F)F)C3=CC=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1C(=O)CC(=O)N(C2=C1C=CC(=C2)C(F)(F)F)C3=CC=CC=C3

> <PUBCHEM_CACTVS_TPSA>
40.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
334.09291215

> <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>
12  16  8
14  19  8
14  20  8
15  17  8
16  17  8
19  22  8
20  23  8
22  24  8
23  24  8
8  12  8
8  9  8
9  15  8

$$$$