42922583
  -OEChem-05062421002D

 42 45  0     1  0  0  0  0  0999 V2000
    5.2619   -0.5077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9643   -2.4564    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    2.9564    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
    2.8660    2.2244    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
    6.7619   -1.3737    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
    9.2619    2.9564    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
    9.7619    2.0904    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
    7.7564   -1.4782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0983   -2.9564    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    3.4933    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
    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    3.4933    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
   10.3819    2.0904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7487   -2.4162    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
    7.0335   -3.5730    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 25  1  0  0  0  0
  3  6  1  0  0  0  0
  3 12  1  0  0  0  0
  3 29  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 30  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 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  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 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 20  1  0  0  0  0
 13 31  1  0  0  0  0
 14 21  2  0  0  0  0
 14 32  1  0  0  0  0
 15 18  1  0  0  0  0
 15 33  1  0  0  0  0
 16 19  1  0  0  0  0
 16 34  1  0  0  0  0
 17 23  1  0  0  0  0
 17 24  2  0  0  0  0
 18 19  2  0  0  0  0
 18 35  1  0  0  0  0
 19 36  1  0  0  0  0
 20 22  2  0  0  0  0
 20 37  1  0  0  0  0
 21 22  1  0  0  0  0
 21 38  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
M  END
> <PUBCHEM_COMPOUND_CID>
42922583

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
452

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAWJAAAAwYAAAAAAAAFgB/AAAHgAQAAAADCjhnwYx1LbJlECoAy9y9ACCiC2lMqAJmaE+fNiMbr7MvZuWOWju9hPI6ac3gIAOAAAAAAAAACAAAAAAAAAAQAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H17N3O2/c24-20(15-10-11-25-13-15)23-18(12-14-6-2-1-3-7-14)19-21-16-8-4-5-9-17(16)22-19/h1-11,13,18H,12H2,(H,21,22)(H,23,24)

> <PUBCHEM_IUPAC_INCHIKEY>
SVYADKLHRBFMSC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.3

> <PUBCHEM_EXACT_MASS>
331.132076794

> <PUBCHEM_MOLECULAR_FORMULA>
C20H17N3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
331.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)CC(C2=NC3=CC=CC=C3N2)NC(=O)C4=COC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)CC(C2=NC3=CC=CC=C3N2)NC(=O)C4=COC=C4

> <PUBCHEM_CACTVS_TPSA>
70.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
331.132076794

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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  11  8
10  15  8
11  16  8
13  20  8
14  21  8
15  18  8
16  19  8
17  23  8
17  24  8
18  19  8
2  24  8
2  25  8
20  22  8
21  22  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

$$$$