53383516
  -OEChem-04192420332D

 56 61  0     1  0  0  0  0  0999 V2000
    7.1962    0.6488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3007    3.6433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.6488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4332   -1.8399    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2379   -0.4461    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.6488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.3512    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981   -0.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4050   -2.0491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9050   -1.1831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7041    0.6141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7041    2.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9050   -2.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9050   -1.1831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7981    1.1280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7981    2.1696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9050   -2.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4050   -2.0491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1097    2.2420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7788    2.9852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2788    3.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -0.0412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860   -0.2686    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -0.9589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -2.4338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -1.7436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9717   -2.2540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7113   -0.0058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7113    3.3034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5950   -3.4521    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.2312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.6612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2150   -0.6462    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2623    0.8159    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2623    2.4817    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2150   -3.4521    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0250   -2.0491    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.0412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.4712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2386    1.6356    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.6612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3954    2.9204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5310    4.4176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 24  1  0  0  0  0
  2 34  1  0  0  0  0
  3  7  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  9  1  0  0  0  0
  4 15  1  0  0  0  0
  4 40  1  0  0  0  0
  5  9  2  0  0  0  0
  5 16  1  0  0  0  0
  6 14  1  0  0  0  0
  6 17  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 35  1  0  0  0  0
  8 10  1  0  0  0  0
  8 36  1  0  0  0  0
  8 37  1  0  0  0  0
 10 13  1  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
 11 14  1  0  0  0  0
 11 18  2  0  0  0  0
 12 17  1  0  0  0  0
 13 21  2  0  0  0  0
 13 22  1  0  0  0  0
 14 19  2  0  0  0  0
 15 16  1  0  0  0  0
 15 20  2  0  0  0  0
 16 23  2  0  0  0  0
 17 24  1  0  0  0  0
 18 25  1  0  0  0  0
 18 41  1  0  0  0  0
 19 26  1  0  0  0  0
 19 42  1  0  0  0  0
 20 27  1  0  0  0  0
 20 43  1  0  0  0  0
 21 29  1  0  0  0  0
 21 44  1  0  0  0  0
 22 30  2  0  0  0  0
 22 45  1  0  0  0  0
 23 28  1  0  0  0  0
 23 46  1  0  0  0  0
 24 31  2  0  0  0  0
 25 26  2  0  0  0  0
 25 47  1  0  0  0  0
 26 48  1  0  0  0  0
 27 28  2  0  0  0  0
 27 49  1  0  0  0  0
 28 50  1  0  0  0  0
 29 32  2  0  0  0  0
 29 51  1  0  0  0  0
 30 32  1  0  0  0  0
 30 52  1  0  0  0  0
 31 33  1  0  0  0  0
 31 53  1  0  0  0  0
 32 54  1  0  0  0  0
 33 34  2  0  0  0  0
 33 55  1  0  0  0  0
 34 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53383516

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
751

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAWJAAAAwYMEAAAAAAFiB/AAAHgAQAAAADCzhnwYx1LfJlECoA69y9ASCiC2lMqAJmSE+fNiMbr7MvZuWOSju9hPI6aeYyIAOAAAAAAAAACAAAAAAAAAAQAAAAAAAAA==

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

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[1-(1<I>H</I>-benzimidazol-2-yl)-3-phenylpropyl]-3-(furan-2-yl)quinoxalin-2-one

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C28H22N4O2/c33-28-26(25-15-8-18-34-25)29-22-13-6-7-14-23(22)32(28)24(17-16-19-9-2-1-3-10-19)27-30-20-11-4-5-12-21(20)31-27/h1-15,18,24H,16-17H2,(H,30,31)

> <PUBCHEM_IUPAC_INCHIKEY>
QJUVNEIKCHYRNS-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.4

> <PUBCHEM_EXACT_MASS>
446.17427596

> <PUBCHEM_MOLECULAR_FORMULA>
C28H22N4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
446.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)CCC(C2=NC3=CC=CC=C3N2)N4C5=CC=CC=C5N=C(C4=O)C6=CC=CO6

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)CCC(C2=NC3=CC=CC=C3N2)N4C5=CC=CC=C5N=C(C4=O)C6=CC=CO6

> <PUBCHEM_CACTVS_TPSA>
74.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
446.17427596

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <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>
11  14  8
11  18  8
12  17  8
13  21  8
13  22  8
14  19  8
15  16  8
15  20  8
16  23  8
18  25  8
19  26  8
2  24  8
2  34  8
20  27  8
21  29  8
22  30  8
23  28  8
24  31  8
25  26  8
27  28  8
29  32  8
3  11  8
3  12  8
30  32  8
31  33  8
33  34  8
4  15  8
4  9  8
5  16  8
5  9  8
6  14  8
6  17  8
7  8  3

$$$$