44143165
  -OEChem-04252407582D

 47 50  0     0  0  0  0  0  0999 V2000
    5.2557    3.9220    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3342    7.9787    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1934   12.7172    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8274   11.3512    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1934   10.9852    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1333    3.3229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4255   11.8512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5594   13.3512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4715    5.4130    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3183    0.9994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9352    5.8926    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6607    2.1987    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6333    1.7841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6333    1.7841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9423    2.7352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3243    2.7352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9577    2.9674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5294    5.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2314    4.1412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4626    6.4071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5080    6.7051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9483    0.9994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3089    2.9674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3388    1.2081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9278    1.2081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1979    7.0847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6060    2.1987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2888    7.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9787    8.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0242    8.3584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0050    0.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6934   11.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5594   12.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2602    3.5218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8463    4.0620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9766    5.0536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1467    0.4120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1241    3.5592    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5148    0.7457    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7898    6.9000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4346    8.4806    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8883    8.9633    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5427    0.0493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4181    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4674    0.8754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9624   12.1612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 19  1  0  0  0  0
  2 28  1  0  0  0  0
  3 32  1  0  0  0  0
  4 32  1  0  0  0  0
  5 32  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 33  1  0  0  0  0
  7 47  1  0  0  0  0
  8 33  2  0  0  0  0
  9 18  1  0  0  0  0
  9 20  1  0  0  0  0
  9 36  1  0  0  0  0
 10 14  1  0  0  0  0
 10 24  2  0  0  0  0
 11 18  2  0  0  0  0
 11 21  1  0  0  0  0
 12 17  2  0  0  0  0
 12 24  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 13 22  2  0  0  0  0
 14 15  2  0  0  0  0
 15 17  1  0  0  0  0
 16 23  2  0  0  0  0
 18 19  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 20 21  2  0  0  0  0
 20 26  1  0  0  0  0
 21 28  1  0  0  0  0
 22 25  1  0  0  0  0
 22 37  1  0  0  0  0
 23 27  1  0  0  0  0
 23 38  1  0  0  0  0
 24 31  1  0  0  0  0
 25 27  2  0  0  0  0
 25 39  1  0  0  0  0
 26 29  2  0  0  0  0
 26 40  1  0  0  0  0
 27 41  1  0  0  0  0
 28 30  2  0  0  0  0
 29 30  1  0  0  0  0
 29 42  1  0  0  0  0
 30 43  1  0  0  0  0
 31 44  1  0  0  0  0
 31 45  1  0  0  0  0
 31 46  1  0  0  0  0
 32 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44143165

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
597

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
11

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7scBAAAAAAAAAAAAAAAAAAWJAAAA8YIAAAAAAAFgB/gAAHwQQCAAADAyF3xiz3/bJlkioA6bybASC2C3nerAJmTO3fNiObrrk/fuXPazu0Bv46eeY2aKOAAAAAAAIACAAAAAAABAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[(4-fluoro-1H-benzimidazol-2-yl)methylsulfanyl]-2-methyl-benzofuro[3,2-d]pyrimidine;2,2,2-trifluoroacetic acid

> <PUBCHEM_IUPAC_CAS_NAME>
4-[(4-fluoro-1H-benzimidazol-2-yl)methylthio]-2-methylbenzofuro[3,2-d]pyrimidine;2,2,2-trifluoroacetic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[(4-fluoro-1<I>H</I>-benzimidazol-2-yl)methylsulfanyl]-2-methyl-[1]benzofuro[3,2-d]pyrimidine;2,2,2-trifluoroacetic acid

> <PUBCHEM_IUPAC_NAME>
4-[(4-fluoro-1H-benzimidazol-2-yl)methylsulfanyl]-2-methyl-[1]benzofuro[3,2-d]pyrimidine;2,2,2-trifluoroacetic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[(4-fluoranyl-1H-benzimidazol-2-yl)methylsulfanyl]-2-methyl-[1]benzofuro[3,2-d]pyrimidine;2,2,2-tris(fluoranyl)ethanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[(4-fluoro-1H-benzimidazol-2-yl)methylthio]-2-methyl-benzofuro[3,2-d]pyrimidine;2,2,2-trifluoroacetic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H13FN4OS.C2HF3O2/c1-10-21-16-11-5-2-3-8-14(11)25-18(16)19(22-10)26-9-15-23-13-7-4-6-12(20)17(13)24-15;3-2(4,5)1(6)7/h2-8H,9H2,1H3,(H,23,24);(H,6,7)

> <PUBCHEM_IUPAC_INCHIKEY>
NQASYPTXSVSVES-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
478.07227414

> <PUBCHEM_MOLECULAR_FORMULA>
C21H14F4N4O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
478.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=NC2=C(C(=N1)SCC3=NC4=C(N3)C=CC=C4F)OC5=CC=CC=C52.C(=O)(C(F)(F)F)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=NC2=C(C(=N1)SCC3=NC4=C(N3)C=CC=C4F)OC5=CC=CC=C52.C(=O)(C(F)(F)F)O

> <PUBCHEM_CACTVS_TPSA>
130

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
478.07227414

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  14  8
10  24  8
11  18  8
11  21  8
12  17  8
12  24  8
13  14  8
13  16  8
13  22  8
14  15  8
15  17  8
16  23  8
20  21  8
20  26  8
21  28  8
22  25  8
23  27  8
25  27  8
26  29  8
28  30  8
29  30  8
6  15  8
6  16  8
9  18  8
9  20  8

$$$$