52395058
  -OEChem-04242410062D

 49 52  0     1  0  0  0  0  0999 V2000
    8.2619    2.6924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5983   -4.0864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619   -0.7717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    3.4971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    1.8264    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    1.8876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -1.6377    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    2.6924    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2619    2.6924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.1924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.1924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    3.5584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    1.8264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.6924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    0.9603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.6924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.1924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.1924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619    0.9603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    0.0943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -0.7717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619    0.0943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -0.7717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619   -2.5038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -1.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8551   -3.4173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2564   -2.6083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8770   -3.6252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4643   -3.5864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9519    2.1554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8709    4.0864    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519    1.2894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2988    3.2484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0719    4.0954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2249    3.8684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.3124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    3.5024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.8824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5719    1.4973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1419    0.0943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3819    0.0943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9519   -1.3086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4519   -2.1747    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6713   -2.1475    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7481   -3.0188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2705   -3.7541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0059   -4.2317    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0307   -3.8386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 26  1  0  0  0  0
  2 29  1  0  0  0  0
  3 25  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 31  1  0  0  0  0
  8  5  1  6  0  0  0
  5 13  1  0  0  0  0
  5 32  1  0  0  0  0
  6  9  2  0  0  0  0
  6 11  1  0  0  0  0
  7 21  1  0  0  0  0
  7 25  1  0  0  0  0
  7 44  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 30  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  2  0  0  0  0
 11 16  2  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 15  1  0  0  0  0
 14 17  1  0  0  0  0
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 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
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 16 37  1  0  0  0  0
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 20 23  2  0  0  0  0
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 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 42  1  0  0  0  0
 23 43  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 24 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  2  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 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
52395058

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
593

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAWJAAAAwYAAAAAAAAFgB/AAAHgAQAAAADCzhnwYz1LbJlECoA69y9ACCiC2lMqAJmaE+fNiMbr7MvZuWOWju9hPI6ae/iQCeCAAAAAAAACAQAAAAAAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[4-[[(1S)-1-(1H-benzimidazol-2-yl)ethyl]carbamoyl]phenyl]-2-methyl-furan-3-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[4-[[[(1S)-1-(1H-benzimidazol-2-yl)ethyl]amino]-oxomethyl]phenyl]-2-methyl-3-furancarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[4-[[(1<I>S</I>)-1-(1<I>H</I>-benzimidazol-2-yl)ethyl]carbamoyl]phenyl]-2-methylfuran-3-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-[4-[[(1S)-1-(1H-benzimidazol-2-yl)ethyl]carbamoyl]phenyl]-2-methylfuran-3-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[4-[[(1S)-1-(1H-benzimidazol-2-yl)ethyl]carbamoyl]phenyl]-2-methyl-furan-3-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[4-[[(1S)-1-(1H-benzimidazol-2-yl)ethyl]carbamoyl]phenyl]-2-methyl-3-furamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H20N4O3/c1-13(20-25-18-5-3-4-6-19(18)26-20)23-21(27)15-7-9-16(10-8-15)24-22(28)17-11-12-29-14(17)2/h3-13H,1-2H3,(H,23,27)(H,24,28)(H,25,26)/t13-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
SQAQXXPYBSJHMH-ZDUSSCGKSA-N

> <PUBCHEM_XLOGP3_AA>
3

> <PUBCHEM_EXACT_MASS>
388.15354051

> <PUBCHEM_MOLECULAR_FORMULA>
C22H20N4O3

> <PUBCHEM_MOLECULAR_WEIGHT>
388.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C=CO1)C(=O)NC2=CC=C(C=C2)C(=O)NC(C)C3=NC4=CC=CC=C4N3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C=CO1)C(=O)NC2=CC=C(C=C2)C(=O)N[C@@H](C)C3=NC4=CC=CC=C4N3

> <PUBCHEM_CACTVS_TPSA>
100

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
388.15354051

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  11  8
10  14  8
11  16  8
14  17  8
15  19  8
15  20  8
16  18  8
17  18  8
19  22  8
2  26  8
2  29  8
20  23  8
21  22  8
21  23  8
24  26  8
24  27  8
27  29  8
4  10  8
4  9  8
8  5  6
6  11  8
6  9  8

$$$$