11624499
  -OEChem-05062417302D

 29 32  0     0  0  0  0  0  0999 V2000
    2.0000   -2.4831    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    8.1572    1.5921    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6718    2.4831    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4301   -0.3102    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0291    1.4466    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0328   -0.1632    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4793    2.2748    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4758    1.0164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6526    0.6647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0291    1.4466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5291   -0.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6282   -0.3102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4056    0.6647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6429    0.7513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2848   -0.8179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6230   -1.7815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7586   -0.8836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1573    1.6088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7669   -2.3749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8284   -1.9229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5213    2.0095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5877    1.7156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8912    2.0510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3414   -1.4353    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1846   -2.0440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2031   -0.6082    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5374    1.6192    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8156   -2.9930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0366    2.3960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 18  1  0  0  0  0
  3 18  1  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  2  0  0  0  0
  7 21  2  0  0  0  0
  8 13  2  0  0  0  0
  8 21  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  2  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 24  1  0  0  0  0
 16 19  2  0  0  0  0
 16 25  1  0  0  0  0
 17 20  2  0  0  0  0
 17 26  1  0  0  0  0
 18 27  1  0  0  0  0
 19 20  1  0  0  0  0
 19 28  1  0  0  0  0
 21 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11624499

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
401

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzgYAAEAAAAAAAAAAAAAAAAWLAAAAwAAAABYAAAACx8AAAHQBIAAABrAjBHxQ10JcMEACiAyZjZACSgC8xkqQd2CA4dLiIaOLA2ZGUIAhoiALIyjcQgAAOAAAgEAACAAAAAEAgAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
15-bromo-5-(difluoromethyl)-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene

> <PUBCHEM_IUPAC_CAS_NAME>
15-bromo-5-(difluoromethyl)-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene

> <PUBCHEM_IUPAC_NAME_MARKUP>
15-bromo-5-(difluoromethyl)-2,4,8,9,11-pentazatetracyclo[11.4.0.0<SUP>2,6</SUP>.0<SUP>8,12</SUP>]heptadeca-1(13),3,5,9,11,14,16-heptaene

> <PUBCHEM_IUPAC_NAME>
15-bromo-5-(difluoromethyl)-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-[bis(fluoranyl)methyl]-15-bromanyl-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
15-bromo-5-(difluoromethyl)-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H8BrF2N5/c14-7-1-2-9-8(3-7)13-17-5-19-21(13)4-10-11(12(15)16)18-6-20(9)10/h1-3,5-6,12H,4H2

> <PUBCHEM_IUPAC_INCHIKEY>
AFJRYPJIKHMNGL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.5

> <PUBCHEM_EXACT_MASS>
350.99311

> <PUBCHEM_MOLECULAR_FORMULA>
C13H8BrF2N5

> <PUBCHEM_MOLECULAR_WEIGHT>
352.14

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C2=C(N=CN2C3=C(C=C(C=C3)Br)C4=NC=NN41)C(F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1C2=C(N=CN2C3=C(C=C(C=C3)Br)C4=NC=NN41)C(F)F

> <PUBCHEM_CACTVS_TPSA>
48.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
350.99311

> <PUBCHEM_TOTAL_CHARGE>
0

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  12  8
11  16  8
12  17  8
16  19  8
17  20  8
19  20  8
4  15  8
4  9  8
5  13  8
5  7  8
6  14  8
6  15  8
7  21  8
8  13  8
8  21  8
9  14  8

$$$$