70698655
  -OEChem-04182406192D

 58 62  0     0  0  0  0  0  0999 V2000
    2.0000   -2.5957    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    6.7894   -3.5837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7894   -1.8516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7895   -3.5836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9234    1.3804    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6554    0.3804    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3936    0.8804    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9234    0.3804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7894    1.8804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7894   -0.1196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6554    1.3804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9772    0.0757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7734    2.9219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6714    3.4497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2895   -0.9855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9772    1.6852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7894   -1.8516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6675    4.4497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4414    3.4255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2895   -2.7176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7894   -1.8516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2823   -0.2815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4391   -1.5707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2895   -2.7176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5380   -0.9493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6948   -2.2385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7443   -1.9279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2895   -4.4497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2894   -0.9856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7894   -3.5837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2329    3.2257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7846    2.2745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0988    1.5711    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5994   -0.4487    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1694   -1.8516    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2875    4.4521    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6651    5.0697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0475    4.4473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7493    2.8874    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9795    3.7335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1335    3.9637    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1545    0.3252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0284   -1.7633    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9487   -0.7567    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8226   -2.8452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7525   -4.7597    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5995   -4.9866    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8264   -4.1397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8263   -1.2956    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5994   -0.4487    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7525   -0.6756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4094   -3.5837    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7894   -2.9637    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2 24  1  0  0  0  0
  2 32  1  0  0  0  0
  3 25  1  0  0  0  0
  3 33  1  0  0  0  0
  4 28  1  0  0  0  0
  4 34  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 16  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 16  2  0  0  0  0
  8 10  1  0  0  0  0
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  9 11  2  0  0  0  0
  9 13  1  0  0  0  0
 10 15  1  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 13 14  2  0  0  0  0
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 14 22  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
70698655

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
664

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAEAAAAAAAAAAAAAAAAWAAAAA8YMEAAAAAAFix9AAAHgBAAAABrAyBngY31rcMHACgAyRjZACCiC0xMqQJ2CA+/LiNb+LE+duUNCptwBfK6jew8P8OqgABSAAQQCBUAAKQACCAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(4-bromophenyl)-7,8-dimethyl-4-(3,4,5-trimethoxyphenyl)imidazo[1,5-a]quinoxaline

> <PUBCHEM_IUPAC_CAS_NAME>
3-(4-bromophenyl)-7,8-dimethyl-4-(3,4,5-trimethoxyphenyl)imidazo[1,5-a]quinoxaline

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(4-bromophenyl)-7,8-dimethyl-4-(3,4,5-trimethoxyphenyl)imidazo[1,5-a]quinoxaline

> <PUBCHEM_IUPAC_NAME>
3-(4-bromophenyl)-7,8-dimethyl-4-(3,4,5-trimethoxyphenyl)imidazo[1,5-a]quinoxaline

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(4-bromophenyl)-7,8-dimethyl-4-(3,4,5-trimethoxyphenyl)imidazo[1,5-a]quinoxaline

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(4-bromophenyl)-7,8-dimethyl-4-(3,4,5-trimethoxyphenyl)imidazo[1,5-a]quinoxaline

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H24BrN3O3/c1-15-10-20-21(11-16(15)2)31-14-29-24(17-6-8-19(28)9-7-17)26(31)25(30-20)18-12-22(32-3)27(34-5)23(13-18)33-4/h6-14H,1-5H3

> <PUBCHEM_IUPAC_INCHIKEY>
NLDKUALNSPNTMN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
6.9

> <PUBCHEM_EXACT_MASS>
517.10010

> <PUBCHEM_MOLECULAR_FORMULA>
C27H24BrN3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
518.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC2=C(C=C1C)N3C=NC(=C3C(=N2)C4=CC(=C(C(=C4)OC)OC)OC)C5=CC=C(C=C5)Br

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC2=C(C=C1C)N3C=NC(=C3C(=N2)C4=CC(=C(C(=C4)OC)OC)OC)C5=CC=C(C=C5)Br

> <PUBCHEM_CACTVS_TPSA>
57.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
517.10010

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <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  18  8
13  14  8
14  17  8
15  20  8
15  21  8
17  18  8
19  26  8
19  27  8
20  25  8
21  24  8
24  28  8
25  28  8
26  29  8
27  30  8
29  31  8
30  31  8
5  16  8
5  8  8
5  9  8
6  10  8
6  11  8
7  12  8
7  16  8
8  10  8
8  12  8
9  11  8
9  13  8

$$$$