53383517
  -OEChem-05231305312D

 46 50  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
    5.9409   -0.8192    0.0000 C   0  0  3  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   -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
    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
    6.8069   -2.3192    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
    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
    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
    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
    7.4175   -1.4269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0190   -0.7366    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
    6.1869   -2.3192    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8069   -2.9392    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4269   -2.3192    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
    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
    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
    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 11  2  0  0  0  0
  2 20  1  0  0  0  0
  2 28  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  9  1  0  0  0  0
  4 14  1  0  0  0  0
  4 32  1  0  0  0  0
  5  9  2  0  0  0  0
  5 15  1  0  0  0  0
  6 12  1  0  0  0  0
  6 16  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 29  1  0  0  0  0
  8 13  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
 10 12  1  0  0  0  0
 10 17  2  0  0  0  0
 11 16  1  0  0  0  0
 12 18  2  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  2  0  0  0  0
 15 21  2  0  0  0  0
 16 20  1  0  0  0  0
 17 22  1  0  0  0  0
 17 36  1  0  0  0  0
 18 23  1  0  0  0  0
 18 37  1  0  0  0  0
 19 24  1  0  0  0  0
 19 38  1  0  0  0  0
 20 26  2  0  0  0  0
 21 25  1  0  0  0  0
 21 39  1  0  0  0  0
 22 23  2  0  0  0  0
 22 40  1  0  0  0  0
 23 41  1  0  0  0  0
 24 25  2  0  0  0  0
 24 42  1  0  0  0  0
 25 43  1  0  0  0  0
 26 27  1  0  0  0  0
 26 44  1  0  0  0  0
 27 28  2  0  0  0  0
 27 45  1  0  0  0  0
 28 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53383517

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
624

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAWJAAAAwYIAAAAAAAFiB/AAAHgAQAAAACCzhlwYz1LfJlECoAa9y9ASCiC2lMqAJmSE+fNiMbr7MvZuWOSju9hPI6aeYSAAAAAAAAAAAACAAAAAAAAAAQAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H18N4O2/c1-2-17(21-24-14-8-3-4-9-15(14)25-21)26-18-11-6-5-10-16(18)23-20(22(26)27)19-12-7-13-28-19/h3-13,17H,2H2,1H3,(H,24,25)

> <PUBCHEM_IUPAC_INCHIKEY>
NHWIYXNGWYWBAJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4

> <PUBCHEM_EXACT_MASS>
370.142976

> <PUBCHEM_MOLECULAR_FORMULA>
C22H18N4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
370.40392

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(C1=NC2=CC=CC=C2N1)N3C4=CC=CC=C4N=C(C3=O)C5=CC=CO5

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(C1=NC2=CC=CC=C2N1)N3C4=CC=CC=C4N=C(C3=O)C5=CC=CO5

> <PUBCHEM_CACTVS_TPSA>
74.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
370.142976

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

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

$$$$