11316919
  -OEChem-04252408022D

 47 50  0     0  0  0  0  0  0999 V2000
    8.8894   -2.7582    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.5168    3.5789    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.4452    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8454   -3.5789    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5635    0.0808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8021   -3.1400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5987   -1.9485    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8808   -1.0312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3012   -1.8388    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1603   -1.0497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9791   -2.7334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3485   -0.5388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3534   -1.5388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2932   -0.2293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5897   -0.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5747   -2.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9896   -2.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5991    0.7227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8808   -1.0262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1337   -1.5998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9275    1.4637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5765    0.9338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3851   -1.8897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3764   -0.1577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2334    2.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8824    1.8859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3850   -1.8847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3764   -0.1527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2109    2.6268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8807   -1.0162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6737   -0.6656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6775   -1.4387    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7846   -3.3221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5251   -3.0272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5866    0.4734    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9846   -0.0116    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7472   -1.6891    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2230   -0.9862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5201   -1.5104    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3215    1.3328    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9929    0.4744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0638    0.3777    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8171    2.8751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4885    2.0168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6977   -2.4201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6837    0.3858    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5007   -1.0131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 29  1  0  0  0  0
  3 17  1  0  0  0  0
  4 17  1  0  0  0  0
  5 12  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  2  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  8 19  1  0  0  0  0
  9 13  2  0  0  0  0
 10 15  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 17  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 16  1  0  0  0  0
 14 18  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 24  2  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 25  1  0  0  0  0
 21 40  1  0  0  0  0
 22 26  2  0  0  0  0
 22 41  1  0  0  0  0
 23 27  2  0  0  0  0
 24 28  1  0  0  0  0
 24 42  1  0  0  0  0
 25 29  2  0  0  0  0
 25 43  1  0  0  0  0
 26 29  1  0  0  0  0
 26 44  1  0  0  0  0
 27 30  1  0  0  0  0
 27 45  1  0  0  0  0
 28 30  2  0  0  0  0
 28 46  1  0  0  0  0
 30 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11316919

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
621

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MYAGAAAAAAAAAAAAAAAAAWAAAAAwYAAABYAAAACx0AAAHwIIAAAADA7hnjYyxpMIBACqAyVyVASSDCAnZwAYmCGtZtgOYPbF19PXrWjm7gHYyQecyKCOBAAAAAAAABAIAAAAAAAAIAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(2-chlorophenyl)-3-(4-chlorophenyl)-7-(2,2-difluoropropyl)-5,6-dihydropyrazolo[3,4-f][1,4]oxazepin-8-one

> <PUBCHEM_IUPAC_CAS_NAME>
2-(2-chlorophenyl)-3-(4-chlorophenyl)-7-(2,2-difluoropropyl)-5,6-dihydropyrazolo[3,4-f][1,4]oxazepin-8-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(2-chlorophenyl)-3-(4-chlorophenyl)-7-(2,2-difluoropropyl)-5,6-dihydropyrazolo[3,4-f][1,4]oxazepin-8-one

> <PUBCHEM_IUPAC_NAME>
2-(2-chlorophenyl)-3-(4-chlorophenyl)-7-(2,2-difluoropropyl)-5,6-dihydropyrazolo[3,4-f][1,4]oxazepin-8-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
7-[2,2-bis(fluoranyl)propyl]-2-(2-chlorophenyl)-3-(4-chlorophenyl)-5,6-dihydropyrazolo[3,4-f][1,4]oxazepin-8-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(2-chlorophenyl)-3-(4-chlorophenyl)-7-(2,2-difluoropropyl)-5,6-dihydropyrazolo[3,4-f][1,4]oxazepin-8-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H17Cl2F2N3O2/c1-21(24,25)12-27-10-11-30-19-17(20(27)29)26-28(16-5-3-2-4-15(16)23)18(19)13-6-8-14(22)9-7-13/h2-9H,10-12H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
FJMQJSUOOGOWBD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.4

> <PUBCHEM_EXACT_MASS>
451.0665885

> <PUBCHEM_MOLECULAR_FORMULA>
C21H17Cl2F2N3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
452.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CN1CCOC2=C(N(N=C2C1=O)C3=CC=CC=C3Cl)C4=CC=C(C=C4)Cl)(F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(CN1CCOC2=C(N(N=C2C1=O)C3=CC=CC=C3Cl)C4=CC=C(C=C4)Cl)(F)F

> <PUBCHEM_CACTVS_TPSA>
47.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
451.0665885

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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  13  8
12  14  8
18  21  8
18  22  8
19  23  8
19  24  8
21  25  8
22  26  8
23  27  8
24  28  8
25  29  8
26  29  8
27  30  8
28  30  8
8  14  8
8  9  8
9  13  8

$$$$