1253520
  -OEChem-05092420452D

 48 52  0     0  0  0  0  0  0999 V2000
    8.9601    4.3023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622   -2.6386    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622   -0.6386    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301   -2.6386    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301   -0.6386    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8652    2.5285    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4714    3.3332    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1757   -2.2319    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961   -2.1386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961   -1.1386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622    0.3614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282    1.8614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622    2.3614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3667   -3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641   -2.1386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282    0.8614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641   -1.1386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961    0.8614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961    1.8614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3448   -3.8411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8448   -2.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702   -2.6733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -2.1594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702   -0.6040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4601    3.4362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6236   -4.3023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -1.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8394   -2.8705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.6628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7991   -0.9486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6651    0.5514    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8592    0.5514    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8592    2.1714    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5970   -4.4074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4719    2.4006    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0573    3.7947    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7773   -3.2932    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7773    0.0160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2087   -3.8415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1628   -4.7171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0384   -4.7630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3284   -0.8057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9042   -3.4871    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4560   -2.8057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7746   -2.2539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6879   -2.1270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -2.9748    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3121   -3.1985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  2  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 14  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  3 30  1  0  0  0  0
  4  9  2  0  0  0  0
  4 15  1  0  0  0  0
  5 10  2  0  0  0  0
  5 17  1  0  0  0  0
  6 12  1  0  0  0  0
  6 25  1  0  0  0  0
  6 35  1  0  0  0  0
  7 13  1  0  0  0  0
  7 25  1  0  0  0  0
  7 36  1  0  0  0  0
  8 21  2  0  0  0  0
  9 10  1  0  0  0  0
 11 16  2  0  0  0  0
 11 18  1  0  0  0  0
 12 13  2  0  0  0  0
 12 16  1  0  0  0  0
 13 19  1  0  0  0  0
 14 20  2  0  0  0  0
 14 26  1  0  0  0  0
 15 17  2  0  0  0  0
 15 22  1  0  0  0  0
 16 31  1  0  0  0  0
 17 24  1  0  0  0  0
 18 19  2  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
 20 21  1  0  0  0  0
 20 34  1  0  0  0  0
 21 28  1  0  0  0  0
 22 23  2  0  0  0  0
 22 37  1  0  0  0  0
 23 27  1  0  0  0  0
 23 29  1  0  0  0  0
 24 27  2  0  0  0  0
 24 38  1  0  0  0  0
 26 39  1  0  0  0  0
 26 40  1  0  0  0  0
 26 41  1  0  0  0  0
 27 42  1  0  0  0  0
 28 43  1  0  0  0  0
 28 44  1  0  0  0  0
 28 45  1  0  0  0  0
 29 46  1  0  0  0  0
 29 47  1  0  0  0  0
 29 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1253520

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
618

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oAAAAAAAAAAAAAAAAAAAAWLAAAA8YIAAAAAAAFix/AAAHgAYAAAADAiBHgAz8LLIEACqAyZidACShC0hEiAdmCAwdJiIYOLA2dGUpAhonALIyCcQgAAOCACAQAQAACAQAQCACAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-[[3-(3,5-dimethylpyrazol-1-yl)-6-methyl-quinoxalin-2-yl]amino]-1,3-dihydrobenzimidazol-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
5-[[3-(3,5-dimethyl-1-pyrazolyl)-6-methyl-2-quinoxalinyl]amino]-1,3-dihydrobenzimidazol-2-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-[[3-(3,5-dimethylpyrazol-1-yl)-6-methylquinoxalin-2-yl]amino]-1,3-dihydrobenzimidazol-2-one

> <PUBCHEM_IUPAC_NAME>
5-[[3-(3,5-dimethylpyrazol-1-yl)-6-methylquinoxalin-2-yl]amino]-1,3-dihydrobenzimidazol-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-[[3-(3,5-dimethylpyrazol-1-yl)-6-methyl-quinoxalin-2-yl]amino]-1,3-dihydrobenzimidazol-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-[[3-(3,5-dimethylpyrazol-1-yl)-6-methyl-quinoxalin-2-yl]amino]-1,3-dihydrobenzimidazol-2-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H19N7O/c1-11-4-6-15-17(8-11)24-20(28-13(3)9-12(2)27-28)19(23-15)22-14-5-7-16-18(10-14)26-21(29)25-16/h4-10H,1-3H3,(H,22,23)(H2,25,26,29)

> <PUBCHEM_IUPAC_INCHIKEY>
PXYWXGIMQSDKDV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.2

> <PUBCHEM_EXACT_MASS>
385.16510826

> <PUBCHEM_MOLECULAR_FORMULA>
C21H19N7O

> <PUBCHEM_MOLECULAR_WEIGHT>
385.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC2=C(C=C1)N=C(C(=N2)N3C(=CC(=N3)C)C)NC4=CC5=C(C=C4)NC(=O)N5

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC2=C(C=C1)N=C(C(=N2)N3C(=CC(=N3)C)C)NC4=CC5=C(C=C4)NC(=O)N5

> <PUBCHEM_CACTVS_TPSA>
96.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
385.16510826

> <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
11  18  8
12  13  8
12  16  8
13  19  8
14  20  8
15  17  8
15  22  8
17  24  8
18  19  8
2  14  8
2  8  8
20  21  8
22  23  8
23  27  8
24  27  8
4  15  8
4  9  8
5  10  8
5  17  8
6  12  8
6  25  8
7  13  8
7  25  8
8  21  8
9  10  8

$$$$