16316926
  -OEChem-04192419192D

 46 49  0     1  0  0  0  0  0999 V2000
    5.2619    0.3583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3551   -3.1533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    2.8951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    1.2244    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    1.2856    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    2.0904    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7619    2.9564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    2.0904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    2.9564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.5904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.5904    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
    8.2619    2.0904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.0904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0904    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    2.5904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.5904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619    3.8224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619    2.0904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619    2.9564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -0.5077    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
    7.7564   -2.3443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9643   -3.3224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0983   -3.8224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8819    2.0904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8695    3.5670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1793    3.1684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8709    3.4844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3819    1.2244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9519    4.3594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9519    1.5534    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.7104    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.4704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.9004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.2804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5719    4.3594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5719    1.5534    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3819    2.9564    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
    5.6419   -1.3737    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1713   -1.8835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5307   -3.5746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0335   -4.4390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2 24  1  0  0  0  0
  2 27  1  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  3 31  1  0  0  0  0
  6  4  1  6  0  0  0
  4 16  1  0  0  0  0
  4 32  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 28  1  0  0  0  0
  7  9  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  2  0  0  0  0
 11 15  2  0  0  0  0
 12 19  1  0  0  0  0
 12 33  1  0  0  0  0
 13 20  2  0  0  0  0
 13 34  1  0  0  0  0
 14 17  1  0  0  0  0
 14 35  1  0  0  0  0
 15 18  1  0  0  0  0
 15 36  1  0  0  0  0
 16 22  1  0  0  0  0
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 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 21  2  0  0  0  0
 19 39  1  0  0  0  0
 20 21  1  0  0  0  0
 20 40  1  0  0  0  0
 21 41  1  0  0  0  0
 22 23  2  0  0  0  0
 22 42  1  0  0  0  0
 23 24  1  0  0  0  0
 23 43  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 44  1  0  0  0  0
 26 27  2  0  0  0  0
 26 45  1  0  0  0  0
 27 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16316926

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
518

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAWJAAAAwYAAAAAAAAFgB/AAAHgAQAAAADCzhnwYx1LbJlECoA69y9ACCiC2lMqAJmaE+fNiMbrLEvZuWOSjs1hPI6aeYgIAOAAAAAAAAACAAAAAAAAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(E)-N-[(1S)-1-(1H-benzimidazol-2-yl)-2-phenyl-ethyl]-3-(2-furyl)prop-2-enamide

> <PUBCHEM_IUPAC_CAS_NAME>
(E)-N-[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-3-(2-furanyl)-2-propenamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>E</I>)-<I>N</I>-[(1<I>S</I>)-1-(1<I>H</I>-benzimidazol-2-yl)-2-phenylethyl]-3-(furan-2-yl)prop-2-enamide

> <PUBCHEM_IUPAC_NAME>
(E)-N-[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-3-(furan-2-yl)prop-2-enamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(E)-N-[(1S)-1-(1H-benzimidazol-2-yl)-2-phenyl-ethyl]-3-(furan-2-yl)prop-2-enamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-N-[(1S)-1-(1H-benzimidazol-2-yl)-2-phenyl-ethyl]-3-(2-furyl)acrylamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H19N3O2/c26-21(13-12-17-9-6-14-27-17)23-20(15-16-7-2-1-3-8-16)22-24-18-10-4-5-11-19(18)25-22/h1-14,20H,15H2,(H,23,26)(H,24,25)/b13-12+/t20-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
OTGQQXJNOZHSDF-SJFMBGHLSA-N

> <PUBCHEM_XLOGP3_AA>
3.8

> <PUBCHEM_EXACT_MASS>
357.147726857

> <PUBCHEM_MOLECULAR_FORMULA>
C22H19N3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
357.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)CC(C2=NC3=CC=CC=C3N2)NC(=O)C=CC4=CC=CO4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)C[C@@H](C2=NC3=CC=CC=C3N2)NC(=O)/C=C/C4=CC=CO4

> <PUBCHEM_CACTVS_TPSA>
70.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
357.147726857

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
10  11  8
10  14  8
11  15  8
12  19  8
13  20  8
14  17  8
15  18  8
17  18  8
19  21  8
2  24  8
2  27  8
20  21  8
24  25  8
25  26  8
26  27  8
3  10  8
3  8  8
6  4  6
5  11  8
5  8  8
9  12  8
9  13  8

$$$$