45836859
  -OEChem-04202412242D

 45 48  0     1  0  0  0  0  0999 V2000
    7.0983   -2.9564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -0.5077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    0.3583    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    2.0291    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    0.4196    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    1.2244    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.7619    2.0904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    1.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    2.0904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.7244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.7244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -0.5077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    1.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    2.9564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -1.3737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.7244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.7244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3551   -2.2873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619    1.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619    2.9564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7564   -1.4782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619    2.0904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9643   -2.4564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3770   -2.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9519    0.6874    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8695    2.7010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1793    2.3024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3819    0.3583    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8709    2.6184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9519    0.6874    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9519    3.4933    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.8444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.3956    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.0344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.4144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5719    0.6874    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5719    3.4933    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1713   -1.0175    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3819    2.0904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5307   -2.7086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2481   -1.8887    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7705   -2.6241    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5059   -3.1016    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 25  1  0  0  0  0
  2 12  2  0  0  0  0
  3  6  1  0  0  0  0
  3 12  1  0  0  0  0
  3 30  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 31  1  0  0  0  0
  5  8  2  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 27  1  0  0  0  0
  7  9  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  2  0  0  0  0
 11 17  2  0  0  0  0
 12 16  1  0  0  0  0
 13 21  1  0  0  0  0
 13 32  1  0  0  0  0
 14 22  2  0  0  0  0
 14 33  1  0  0  0  0
 15 18  1  0  0  0  0
 15 34  1  0  0  0  0
 16 20  2  0  0  0  0
 16 23  1  0  0  0  0
 17 19  1  0  0  0  0
 17 35  1  0  0  0  0
 18 19  2  0  0  0  0
 18 36  1  0  0  0  0
 19 37  1  0  0  0  0
 20 26  1  0  0  0  0
 21 24  2  0  0  0  0
 21 38  1  0  0  0  0
 22 24  1  0  0  0  0
 22 39  1  0  0  0  0
 23 25  2  0  0  0  0
 23 40  1  0  0  0  0
 24 41  1  0  0  0  0
 25 42  1  0  0  0  0
 26 43  1  0  0  0  0
 26 44  1  0  0  0  0
 26 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
45836859

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
480

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAWJAAAAwYAAAAAAAAFgB/AAAHgAQAAAADCzhnwYz1LbJlECoA69y9ACCiC2lMqAJmaE+fNiMbr7MvZuWOWju9hPI6ae/gIAOAAAAAAAAACAAAAAAAAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[1-(1H-benzimidazol-2-yl)-2-phenyl-ethyl]-2-methyl-furan-3-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[1-(1H-benzimidazol-2-yl)-2-phenylethyl]-2-methyl-3-furancarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[1-(1<I>H</I>-benzimidazol-2-yl)-2-phenylethyl]-2-methylfuran-3-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-[1-(1H-benzimidazol-2-yl)-2-phenylethyl]-2-methylfuran-3-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[1-(1H-benzimidazol-2-yl)-2-phenyl-ethyl]-2-methyl-furan-3-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[1-(1H-benzimidazol-2-yl)-2-phenyl-ethyl]-2-methyl-3-furamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H19N3O2/c1-14-16(11-12-26-14)21(25)24-19(13-15-7-3-2-4-8-15)20-22-17-9-5-6-10-18(17)23-20/h2-12,19H,13H2,1H3,(H,22,23)(H,24,25)

> <PUBCHEM_IUPAC_INCHIKEY>
XRWHLTOKXFLXFN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.8

> <PUBCHEM_EXACT_MASS>
345.147726857

> <PUBCHEM_MOLECULAR_FORMULA>
C21H19N3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
345.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C=CO1)C(=O)NC(CC2=CC=CC=C2)C3=NC4=CC=CC=C4N3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C=CO1)C(=O)NC(CC2=CC=CC=C2)C3=NC4=CC=CC=C4N3

> <PUBCHEM_CACTVS_TPSA>
70.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
345.147726857

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
1  20  8
1  25  8
10  11  8
10  15  8
11  17  8
13  21  8
14  22  8
15  18  8
16  20  8
16  23  8
17  19  8
18  19  8
21  24  8
22  24  8
23  25  8
4  10  8
4  8  8
5  11  8
5  8  8
6  7  3
9  13  8
9  14  8

$$$$