53535892
  -OEChem-05112401532D

 43 46  0     0  0  0  0  0  0999 V2000
    4.6783   -0.0342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -0.9615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619    0.7705    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8007   -0.4615    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8007   -1.4615    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    0.7705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.2705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    0.7705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    1.5753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    1.6366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -0.0955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    0.7705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.7705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.2295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    1.6366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -0.0955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.2705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2619   -0.9615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -0.0955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8497   -0.1525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619   -0.9615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -0.0955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8497   -1.7705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6097    0.1263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8709    2.1646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519    2.1735    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519   -0.6324    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.3905    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.8495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0719    2.1735    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0719   -0.6324    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.5805    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.0395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5719    1.3075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6581    0.4372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9519   -1.4984    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0719    0.4414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6581   -2.3602    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9742   -0.3753    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1113    0.4907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2453    0.6279    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  2 21  2  0  0  0  0
  3 13  1  0  0  0  0
  3 21  1  0  0  0  0
  3 36  1  0  0  0  0
  4  5  1  0  0  0  0
  4 22  1  0  0  0  0
  4 26  1  0  0  0  0
  5 25  2  0  0  0  0
  6  8  1  0  0  0  0
  6 10  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 14  2  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 15  2  0  0  0  0
 10 27  1  0  0  0  0
 11 16  1  0  0  0  0
 11 28  1  0  0  0  0
 12 17  2  0  0  0  0
 12 29  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 30  1  0  0  0  0
 15 19  1  0  0  0  0
 15 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 19  2  0  0  0  0
 18 34  1  0  0  0  0
 19 35  1  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 20 25  1  0  0  0  0
 21 24  1  0  0  0  0
 22 37  1  0  0  0  0
 23 24  2  0  0  0  0
 23 38  1  0  0  0  0
 24 39  1  0  0  0  0
 25 40  1  0  0  0  0
 26 41  1  0  0  0  0
 26 42  1  0  0  0  0
 26 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53535892

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
515

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAWJAAAAwYAAAAAAAAEgB/AAAHgAYAAAADAzBmgQ+xtLIBECqArV3VACSDAA1ogAY2CEubNgMJrLE9duGvSjk3BHI6YeY2fOeCAAAAAAIAAAQAAAAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(E)-N-[4-(benzofuran-2-yl)phenyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide

> <PUBCHEM_IUPAC_CAS_NAME>
(E)-N-[4-(2-benzofuranyl)phenyl]-3-(1-methyl-4-pyrazolyl)-2-propenamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>E</I>)-<I>N</I>-[4-(1-benzofuran-2-yl)phenyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide

> <PUBCHEM_IUPAC_NAME>
(E)-N-[4-(1-benzofuran-2-yl)phenyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(E)-N-[4-(1-benzofuran-2-yl)phenyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-N-[4-(benzofuran-2-yl)phenyl]-3-(1-methylpyrazol-4-yl)acrylamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H17N3O2/c1-24-14-15(13-22-24)6-11-21(25)23-18-9-7-16(8-10-18)20-12-17-4-2-3-5-19(17)26-20/h2-14H,1H3,(H,23,25)/b11-6+

> <PUBCHEM_IUPAC_INCHIKEY>
PKJYLANOMZSZDA-IZZDOVSWSA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
343.132076794

> <PUBCHEM_MOLECULAR_FORMULA>
C21H17N3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
343.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1C=C(C=N1)C=CC(=O)NC2=CC=C(C=C2)C3=CC4=CC=CC=C4O3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1C=C(C=N1)/C=C/C(=O)NC2=CC=C(C=C2)C3=CC4=CC=CC=C4O3

> <PUBCHEM_CACTVS_TPSA>
60.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
343.132076794

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
1  6  8
1  9  8
11  16  8
12  17  8
13  16  8
13  17  8
14  18  8
15  19  8
18  19  8
20  22  8
20  25  8
4  22  8
4  5  8
5  25  8
6  10  8
7  10  8
7  14  8
7  9  8
8  11  8
8  12  8
9  15  8

$$$$