70698653
  -OEChem-04262404382D

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    9.1174   -3.0716    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.7514   -4.4376    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3854   -4.0716    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.9034    3.4376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3853    1.3925    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1174    0.3925    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8555    0.8925    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3853    0.3925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2514    1.8925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2514   -0.1075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7514   -0.9735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4391    1.6972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6949   -0.5801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2353    2.9340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0274    1.8993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0354    2.9409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1333    3.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2514   -1.8396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7514   -0.9735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9010   -1.5586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7443   -0.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7514   -2.7055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7514   -2.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2514   -1.8396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1567   -2.2264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2514   -3.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2062   -1.9158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9072    4.4376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2465    2.2866    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6948    3.2378    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5607    1.5832    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1310    4.0818    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6314   -1.8396    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0614   -0.4366    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4904   -1.7512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6164    0.3373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4414   -3.2425    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8714   -1.8396    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2846   -2.8331    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4107   -0.7447    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7448   -2.3299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5272    4.4352    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9096    5.0576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2872    4.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  2 29  1  0  0  0  0
  3 29  1  0  0  0  0
  4 18  1  0  0  0  0
  4 31  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 14  1  0  0  0  0
  6 10  2  0  0  0  0
  6 12  1  0  0  0  0
  7 11  1  0  0  0  0
  7 14  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
  9 16  1  0  0  0  0
 10 13  1  0  0  0  0
 11 15  1  0  0  0  0
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 13 20  2  0  0  0  0
 13 21  1  0  0  0  0
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 22 27  1  0  0  0  0
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 23 28  2  0  0  0  0
 23 39  1  0  0  0  0
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 26 41  1  0  0  0  0
 27 30  2  0  0  0  0
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 28 30  1  0  0  0  0
 28 43  1  0  0  0  0
 30 44  1  0  0  0  0
 31 45  1  0  0  0  0
 31 46  1  0  0  0  0
 31 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70698653

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
603

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IYAAAAAAAAAAAAAAAAAAAWAAAAA8YMEAAAAAAFix9AAAHwAAAAAADAyBnhY31rcMHACgAyRjZACCiC0xMqAJ2CA+fJiMbuLE+duUNChuwBvI6Cew0MMOQEAAAgAAACCAgAAEAAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
7-methoxy-3-phenyl-4-[4-(trifluoromethyl)phenyl]imidazo[1,5-a]quinoxaline

> <PUBCHEM_IUPAC_CAS_NAME>
7-methoxy-3-phenyl-4-[4-(trifluoromethyl)phenyl]imidazo[1,5-a]quinoxaline

> <PUBCHEM_IUPAC_NAME_MARKUP>
7-methoxy-3-phenyl-4-[4-(trifluoromethyl)phenyl]imidazo[1,5-a]quinoxaline

> <PUBCHEM_IUPAC_NAME>
7-methoxy-3-phenyl-4-[4-(trifluoromethyl)phenyl]imidazo[1,5-a]quinoxaline

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
7-methoxy-3-phenyl-4-[4-(trifluoromethyl)phenyl]imidazo[1,5-a]quinoxaline

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
7-methoxy-3-phenyl-4-[4-(trifluoromethyl)phenyl]imidazo[1,5-a]quinoxaline

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H16F3N3O/c1-31-18-11-12-20-19(13-18)29-22(16-7-9-17(10-8-16)24(25,26)27)23-21(28-14-30(20)23)15-5-3-2-4-6-15/h2-14H,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
RYODDMFGSLUAIZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
6.4

> <PUBCHEM_EXACT_MASS>
419.12454663

> <PUBCHEM_MOLECULAR_FORMULA>
C24H16F3N3O

> <PUBCHEM_MOLECULAR_WEIGHT>
419.4

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

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

> <PUBCHEM_CACTVS_TPSA>
39.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
419.12454663

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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  17  8
13  20  8
13  21  8
15  22  8
15  23  8
16  19  8
17  18  8
18  19  8
20  25  8
21  26  8
22  27  8
23  28  8
24  25  8
24  26  8
27  30  8
28  30  8
5  14  8
5  8  8
5  9  8
6  10  8
6  12  8
7  11  8
7  14  8
8  10  8
8  11  8
9  12  8
9  16  8

$$$$