70698656
  -OEChem-05132418052D

 44 48  0     0  0  0  0  0  0999 V2000
    2.0000   -3.4497    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    8.7894   -0.9735    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.4414    2.5716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9234    0.5265    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6554   -0.4735    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3936    0.0265    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9234   -0.4735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7894    1.0265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7894   -0.9735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9772   -0.7782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6554    0.5265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9772    0.8312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2895   -1.8395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2329   -1.4461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7734    2.0680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5654    1.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5735    2.0749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6714    2.5957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2894   -1.8395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7894   -2.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4391   -2.4246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2823   -1.1354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7894   -2.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2895   -3.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6948   -3.0924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5380   -1.8033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2895   -3.5715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7443   -2.7818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4453    3.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7846    1.4205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2329    2.3718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0988    0.7171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6690    3.2157    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1694   -2.7056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0284   -2.6172    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1545   -0.5287    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4094   -2.7056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9795   -4.1085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8226   -3.6991    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9487   -1.6107    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5995   -4.1085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0653    3.5692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4476    4.1916    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8253    3.5740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
  2 19  1  0  0  0  0
  3 17  1  0  0  0  0
  3 29  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  5  9  2  0  0  0  0
  5 11  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  2  0  0  0  0
  8 15  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 16  1  0  0  0  0
 12 30  1  0  0  0  0
 13 19  1  0  0  0  0
 13 20  2  0  0  0  0
 14 21  2  0  0  0  0
 14 22  1  0  0  0  0
 15 18  2  0  0  0  0
 15 31  1  0  0  0  0
 16 17  2  0  0  0  0
 16 32  1  0  0  0  0
 17 18  1  0  0  0  0
 18 33  1  0  0  0  0
 19 23  2  0  0  0  0
 20 24  1  0  0  0  0
 20 34  1  0  0  0  0
 21 25  1  0  0  0  0
 21 35  1  0  0  0  0
 22 26  2  0  0  0  0
 22 36  1  0  0  0  0
 23 27  1  0  0  0  0
 23 37  1  0  0  0  0
 24 27  2  0  0  0  0
 24 38  1  0  0  0  0
 25 28  2  0  0  0  0
 25 39  1  0  0  0  0
 26 28  1  0  0  0  0
 26 40  1  0  0  0  0
 27 41  1  0  0  0  0
 29 42  1  0  0  0  0
 29 43  1  0  0  0  0
 29 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70698656

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
560

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7IQAAEAAAAAAAAAAAAAAAAWAAAAA8YMEAAAAAAFix9AAAHwBAAAABrAyBng431rcMHACgAyRjZACCiC0xMqQJ2CA+fLiMbuLE+duUNChuwBvI6jew0MMOAkAAAgAAACAEgAAEAAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(4-bromophenyl)-4-(2-fluorophenyl)-7-methoxy-imidazo[1,5-a]quinoxaline

> <PUBCHEM_IUPAC_CAS_NAME>
3-(4-bromophenyl)-4-(2-fluorophenyl)-7-methoxyimidazo[1,5-a]quinoxaline

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(4-bromophenyl)-4-(2-fluorophenyl)-7-methoxyimidazo[1,5-a]quinoxaline

> <PUBCHEM_IUPAC_NAME>
3-(4-bromophenyl)-4-(2-fluorophenyl)-7-methoxyimidazo[1,5-a]quinoxaline

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(4-bromophenyl)-4-(2-fluorophenyl)-7-methoxy-imidazo[1,5-a]quinoxaline

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(4-bromophenyl)-4-(2-fluorophenyl)-7-methoxy-imidazo[1,5-a]quinoxaline

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H15BrFN3O/c1-29-16-10-11-20-19(12-16)27-22(17-4-2-3-5-18(17)25)23-21(26-13-28(20)23)14-6-8-15(24)9-7-14/h2-13H,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
CPPNUTZUTBXZEB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
6.3

> <PUBCHEM_EXACT_MASS>
447.03825

> <PUBCHEM_MOLECULAR_FORMULA>
C23H15BrFN3O

> <PUBCHEM_MOLECULAR_WEIGHT>
448.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC2=C(C=C1)N3C=NC(=C3C(=N2)C4=CC=CC=C4F)C5=CC=C(C=C5)Br

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC2=C(C=C1)N3C=NC(=C3C(=N2)C4=CC=CC=C4F)C5=CC=C(C=C5)Br

> <PUBCHEM_CACTVS_TPSA>
39.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
447.03825

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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  16  8
13  19  8
13  20  8
14  21  8
14  22  8
15  18  8
16  17  8
17  18  8
19  23  8
20  24  8
21  25  8
22  26  8
23  27  8
24  27  8
25  28  8
26  28  8
4  12  8
4  7  8
4  8  8
5  11  8
5  9  8
6  10  8
6  12  8
7  10  8
7  9  8
8  11  8
8  15  8

$$$$