53383495
  -OEChem-05251312022D

 49 54  0     1  0  0  0  0  0999 V2000
    4.2088    0.1808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1043    3.1753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9409    0.1808    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9718   -2.3080    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1671   -0.9141    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9409    2.1808    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6730   -0.8192    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9409   -0.8192    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.0749   -1.3192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8069    0.6808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8069   -1.3192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0749    0.6808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8069    1.6808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -2.5172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -1.6511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0749    1.6808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7009    0.1461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8069   -2.3192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7009    2.2154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -3.3832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2088    2.1808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -1.6511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6069    0.6599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6069    1.7016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6730   -2.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -3.3832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5390   -1.3192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5390   -2.3192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2953    1.7740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6262    2.5172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1262    3.3832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4778   -0.5092    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4333   -2.7220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6937   -0.4739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2700   -2.6292    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6937    2.8354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -3.9201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900   -1.1142    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1427    0.3479    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1427    2.0136    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6730   -3.4392    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900   -3.9201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -2.5172    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0759   -1.0092    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0759   -2.6292    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1664    1.1676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0096    2.4524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8740    3.9496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 21  1  0  0  0  0
  2 32  1  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  3 12  1  0  0  0  0
  4  9  1  0  0  0  0
  4 14  1  0  0  0  0
  4 34  1  0  0  0  0
  5  9  2  0  0  0  0
  5 15  1  0  0  0  0
  6 13  1  0  0  0  0
  6 16  2  0  0  0  0
  7 11  1  0  0  0  0
  7 28  2  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 33  1  0  0  0  0
 10 13  1  0  0  0  0
 10 17  2  0  0  0  0
 11 18  2  0  0  0  0
 12 16  1  0  0  0  0
 13 19  2  0  0  0  0
 14 15  1  0  0  0  0
 14 20  2  0  0  0  0
 15 22  2  0  0  0  0
 16 21  1  0  0  0  0
 17 23  1  0  0  0  0
 17 35  1  0  0  0  0
 18 25  1  0  0  0  0
 18 36  1  0  0  0  0
 19 24  1  0  0  0  0
 19 37  1  0  0  0  0
 20 26  1  0  0  0  0
 20 38  1  0  0  0  0
 21 30  2  0  0  0  0
 22 27  1  0  0  0  0
 22 39  1  0  0  0  0
 23 24  2  0  0  0  0
 23 40  1  0  0  0  0
 24 41  1  0  0  0  0
 25 29  2  0  0  0  0
 25 42  1  0  0  0  0
 26 27  2  0  0  0  0
 26 43  1  0  0  0  0
 27 44  1  0  0  0  0
 28 29  1  0  0  0  0
 28 45  1  0  0  0  0
 29 46  1  0  0  0  0
 30 31  1  0  0  0  0
 30 47  1  0  0  0  0
 31 32  2  0  0  0  0
 31 48  1  0  0  0  0
 32 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53383495

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
729

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAWJAAAA8YIEAAAAAAFiB/gAAHgAQAAAACCzhlwY91LfJlECoAb939ASCiC21MqAJ2SE+fNiMbv7M/ZuWOSju9hPI6aeYyAAAAAAAAAAAACAAAAAAAAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[1H-benzimidazol-2-yl(2-pyridyl)methyl]-3-(2-furyl)quinoxalin-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
1-[1H-benzimidazol-2-yl(2-pyridinyl)methyl]-3-(2-furanyl)-2-quinoxalinone

> <PUBCHEM_IUPAC_NAME>
1-[1H-benzimidazol-2-yl(pyridin-2-yl)methyl]-3-(furan-2-yl)quinoxalin-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[1H-benzimidazol-2-yl(pyridin-2-yl)methyl]-3-(furan-2-yl)quinoxalin-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[1H-benzimidazol-2-yl(2-pyridyl)methyl]-3-(2-furyl)quinoxalin-2-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H17N5O2/c31-25-22(21-13-7-15-32-21)27-18-10-3-4-12-20(18)30(25)23(19-11-5-6-14-26-19)24-28-16-8-1-2-9-17(16)29-24/h1-15,23H,(H,28,29)

> <PUBCHEM_IUPAC_INCHIKEY>
NWGQGFXWBSXSGK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.7

> <PUBCHEM_EXACT_MASS>
419.138225

> <PUBCHEM_MOLECULAR_FORMULA>
C25H17N5O2

> <PUBCHEM_MOLECULAR_WEIGHT>
419.43478

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)NC(=N2)C(C3=CC=CC=N3)N4C5=CC=CC=C5N=C(C4=O)C6=CC=CO6

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)NC(=N2)C(C3=CC=CC=N3)N4C5=CC=CC=C5N=C(C4=O)C6=CC=CO6

> <PUBCHEM_CACTVS_TPSA>
87.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
419.138225

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
10  13  8
10  17  8
11  18  8
12  16  8
13  19  8
14  15  8
14  20  8
15  22  8
17  23  8
18  25  8
19  24  8
2  21  8
2  32  8
20  26  8
21  30  8
22  27  8
23  24  8
25  29  8
26  27  8
28  29  8
3  10  8
3  12  8
30  31  8
31  32  8
4  14  8
4  9  8
5  15  8
5  9  8
6  13  8
6  16  8
7  11  8
7  28  8
8  11  3

$$$$