55618692
  -OEChem-05102422442D

 55 57  0     1  0  0  0  0  0999 V2000
    5.2619    2.0904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -1.3737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7564   -4.0763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    2.9564    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    4.6272    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    3.0177    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -0.5077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    3.8224    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.7619    4.6884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    4.6884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    3.8224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    5.5545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    3.8224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.3224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.3224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    2.0904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    1.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.8224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.8224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    0.3583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.3224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.3224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -1.3737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -2.2398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -3.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -3.9718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3551   -4.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0983   -5.5545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9643   -5.0545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9519    3.2855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8695    5.2990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1793    4.9005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4519    4.1515    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3819    2.9564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7988    5.2445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5719    6.0914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7249    5.8645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7249    3.5124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5719    3.2855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7988    4.1324    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8709    5.2165    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2368    0.8258    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2368    1.6229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    5.4424    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.2024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7869    0.7569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7869   -0.0402    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    4.6324    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    3.0124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3819   -0.5077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3819   -2.2398    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6419   -3.1058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7487   -5.0142    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0335   -6.1711    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5307   -5.3066    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2 23  2  0  0  0  0
  3 26  1  0  0  0  0
  3 29  1  0  0  0  0
  4  8  1  0  0  0  0
  4 16  1  0  0  0  0
  4 34  1  0  0  0  0
  5 11  1  0  0  0  0
  5 14  1  0  0  0  0
  5 41  1  0  0  0  0
  6 11  2  0  0  0  0
  6 15  1  0  0  0  0
  7 20  1  0  0  0  0
  7 23  1  0  0  0  0
  7 50  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 30  1  0  0  0  0
  9 10  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 33  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  2  0  0  0  0
 16 17  1  0  0  0  0
 17 20  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 21  1  0  0  0  0
 18 44  1  0  0  0  0
 19 22  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 21 22  2  0  0  0  0
 21 48  1  0  0  0  0
 22 49  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 51  1  0  0  0  0
 25 26  1  0  0  0  0
 25 52  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 53  1  0  0  0  0
 28 29  2  0  0  0  0
 28 54  1  0  0  0  0
 29 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
55618692

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
580

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAWJAAAAwAAAAAAAAAFgB/AAAHgAQAAAADSzhlwYz1LbJlECoAa9y9ACCiC2lMqAJmaE+fNiMbrrE/ZuWOSjs1hPI6aeYAAAMAAAAAAAAACAAAAAAAAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[1-(1H-benzimidazol-2-yl)-3-methyl-butyl]-3-[[(E)-3-(2-furyl)prop-2-enoyl]amino]propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[1-(1H-benzimidazol-2-yl)-3-methylbutyl]-3-[[(E)-3-(2-furanyl)-1-oxoprop-2-enyl]amino]propanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[1-(1<I>H</I>-benzimidazol-2-yl)-3-methylbutyl]-3-[[(<I>E</I>)-3-(furan-2-yl)prop-2-enoyl]amino]propanamide

> <PUBCHEM_IUPAC_NAME>
N-[1-(1H-benzimidazol-2-yl)-3-methylbutyl]-3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]propanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[1-(1H-benzimidazol-2-yl)-3-methyl-butyl]-3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[1-(1H-benzimidazol-2-yl)-3-methyl-butyl]-3-[[(E)-3-(2-furyl)acryloyl]amino]propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H26N4O3/c1-15(2)14-19(22-25-17-7-3-4-8-18(17)26-22)24-21(28)11-12-23-20(27)10-9-16-6-5-13-29-16/h3-10,13,15,19H,11-12,14H2,1-2H3,(H,23,27)(H,24,28)(H,25,26)/b10-9+

> <PUBCHEM_IUPAC_INCHIKEY>
GPFCXVDNCRSYCN-MDZDMXLPSA-N

> <PUBCHEM_XLOGP3_AA>
2.8

> <PUBCHEM_EXACT_MASS>
394.20049070

> <PUBCHEM_MOLECULAR_FORMULA>
C22H26N4O3

> <PUBCHEM_MOLECULAR_WEIGHT>
394.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CC(C1=NC2=CC=CC=C2N1)NC(=O)CCNC(=O)C=CC3=CC=CO3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CC(C1=NC2=CC=CC=C2N1)NC(=O)CCNC(=O)/C=C/C3=CC=CO3

> <PUBCHEM_CACTVS_TPSA>
100

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
394.20049070

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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>
14  15  8
14  18  8
15  19  8
18  21  8
19  22  8
21  22  8
26  27  8
27  28  8
28  29  8
3  26  8
3  29  8
5  11  8
5  14  8
6  11  8
6  15  8
8  9  3

$$$$