53533194
  -OEChem-04192419032D

 42 44  0     1  0  0  0  0  0999 V2000
    8.2619    1.4820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3007   -1.6160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -1.9820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    2.2868    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    0.6160    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    0.6773    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    1.4820    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.2619    1.4820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    2.3481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    0.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.4820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.4820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -1.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -1.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3497   -1.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3497   -0.3070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0406   -2.8761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3007   -0.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8819    1.4820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8709    2.8761    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519    0.0791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2988    2.0381    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0719    2.8850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2249    2.6581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6793   -0.4621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3695   -0.8606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.1021    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.1380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.2920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.6720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5719    0.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1581    0.2826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4510   -2.6845    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8491   -3.4658    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6303   -3.0677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8023   -0.2516    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 21  1  0  0  0  0
  2 24  1  0  0  0  0
  3 20  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 26  1  0  0  0  0
  5  8  1  0  0  0  0
  5 13  1  0  0  0  0
  5 27  1  0  0  0  0
  6  9  2  0  0  0  0
  6 11  1  0  0  0  0
  7 14  1  0  0  0  0
  7 20  1  0  0  0  0
  7 37  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 25  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 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 14  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 17  1  0  0  0  0
 15 33  1  0  0  0  0
 16 18  1  0  0  0  0
 16 34  1  0  0  0  0
 17 18  2  0  0  0  0
 17 35  1  0  0  0  0
 18 36  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 22 38  1  0  0  0  0
 23 39  1  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
 24 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53533194

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
473

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAWJAAAAwAAAAAAAAAFgB/AAAHgAQAAAADCzhnwYz1LbJlECoA69y9ACCiC2lMqAJmaG+fNiMbr7MvbuWOWju9hPI6ae/AAAKAAAAAAAAACAAAAAAAAAAQAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H18N4O3/c1-10(16-20-13-5-3-4-6-14(13)21-16)19-15(22)9-18-17(23)12-7-8-24-11(12)2/h3-8,10H,9H2,1-2H3,(H,18,23)(H,19,22)(H,20,21)

> <PUBCHEM_IUPAC_INCHIKEY>
PAYKCJYHXKQJDU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.5

> <PUBCHEM_EXACT_MASS>
326.13789045

> <PUBCHEM_MOLECULAR_FORMULA>
C17H18N4O3

> <PUBCHEM_MOLECULAR_WEIGHT>
326.35

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C=CO1)C(=O)NCC(=O)NC(C)C2=NC3=CC=CC=C3N2

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C=CO1)C(=O)NCC(=O)NC(C)C2=NC3=CC=CC=C3N2

> <PUBCHEM_CACTVS_TPSA>
100

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
326.13789045

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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
15  17  8
16  18  8
17  18  8
19  21  8
19  22  8
2  21  8
2  24  8
22  24  8
4  10  8
4  9  8
6  11  8
6  9  8
8  12  3

$$$$