53383496
  -OEChem-05191312452D

 50 54  0     1  0  0  0  0  0999 V2000
    7.6730   -2.6012    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2088    0.3988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1043    3.3933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9409    0.3988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9718   -2.0899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1671   -0.6961    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9409    2.3988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9409   -0.6012    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.8069   -1.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0749   -1.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8069    0.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8069   -2.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0749    0.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8069    1.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -2.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -1.4331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0749    1.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7009    0.3641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7009    2.4334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -3.1652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -1.4331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2088    2.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6069    0.8780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6069    1.9196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -3.1652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2953    1.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6730   -3.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6262    2.7352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1262    3.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4778   -0.2912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4175   -1.2089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0190   -0.5186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1963   -1.9936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5949   -2.6838    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4333   -2.5040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6937   -0.2558    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6937    3.0534    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -3.7021    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900   -0.8962    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1427    0.5659    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1427    2.2317    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900   -3.7021    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -2.2991    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1664    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0530   -3.6012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6730   -4.2212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2930   -3.6012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0096    2.6704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8740    4.1676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 28  1  0  0  0  0
  2 13  2  0  0  0  0
  3 22  1  0  0  0  0
  3 30  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  4 13  1  0  0  0  0
  5 10  1  0  0  0  0
  5 15  1  0  0  0  0
  5 36  1  0  0  0  0
  6 10  2  0  0  0  0
  6 16  1  0  0  0  0
  7 14  1  0  0  0  0
  7 17  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 31  1  0  0  0  0
  9 12  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 11 14  1  0  0  0  0
 11 18  2  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 17  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 21  2  0  0  0  0
 17 22  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 25  1  0  0  0  0
 20 39  1  0  0  0  0
 21 26  1  0  0  0  0
 21 40  1  0  0  0  0
 22 27  2  0  0  0  0
 23 24  2  0  0  0  0
 23 41  1  0  0  0  0
 24 42  1  0  0  0  0
 25 26  2  0  0  0  0
 25 43  1  0  0  0  0
 26 44  1  0  0  0  0
 27 29  1  0  0  0  0
 27 45  1  0  0  0  0
 28 46  1  0  0  0  0
 28 47  1  0  0  0  0
 28 48  1  0  0  0  0
 29 30  2  0  0  0  0
 29 49  1  0  0  0  0
 30 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53383496

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
659

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sABAAAAAAAAAAAAAAAAAAWJAAAAwYIAAAAAAAFiB/AAAHgQQAAAACCzl1waz1LfJlEioAa9y9ASCiC2lMrAJmSE+fNiMbr7svZuWOSju9hPI6aeYSAAAAAAAAAAAACAAAAAAAAAAQAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H20N4O2S/c1-30-14-12-19(22-25-15-7-2-3-8-16(15)26-22)27-18-10-5-4-9-17(18)24-21(23(27)28)20-11-6-13-29-20/h2-11,13,19H,12,14H2,1H3,(H,25,26)

> <PUBCHEM_IUPAC_INCHIKEY>
IFBBTGBLNIVZHU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.1

> <PUBCHEM_EXACT_MASS>
416.130697

> <PUBCHEM_MOLECULAR_FORMULA>
C23H20N4O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
416.4955

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

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

> <PUBCHEM_CACTVS_TPSA>
99.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
416.130697

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

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

$$$$