1254872
  -OEChem-04242418442D

 52 56  0     0  0  0  0  0  0999 V2000
    9.7619    2.0234    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   14.2619    1.1574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2564   -0.6792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    0.3526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    2.0234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619    0.2913    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7619    0.2913    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    0.2913    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2619   -0.5747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2619    1.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -0.5747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    0.2913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8551   -1.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5983   -2.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    1.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    1.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4643   -1.6574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.6574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.6574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    1.9621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.6574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.6574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3695    1.7679    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6793    1.3694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6793   -0.7867    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3695   -1.1853    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8445    1.3694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1542    1.7679    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1542   -1.1853    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8445   -0.7867    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5719   -1.1116    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9519    1.6943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9519   -1.1116    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2487   -1.6171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519   -0.2456    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5335   -2.7740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0307   -1.9095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8709    2.5514    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.7774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.4626    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.9674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.3474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 14  2  0  0  0  0
  3 17  1  0  0  0  0
  3 25  1  0  0  0  0
  4 24  1  0  0  0  0
  4 27  1  0  0  0  0
  5 23  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 13  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
  8 20  1  0  0  0  0
  8 23  1  0  0  0  0
  8 45  1  0  0  0  0
  9 11  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 12  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
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 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
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 16 19  2  0  0  0  0
 16 41  1  0  0  0  0
 17 21  2  0  0  0  0
 18 20  2  0  0  0  0
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 19 20  1  0  0  0  0
 19 43  1  0  0  0  0
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 22 25  2  0  0  0  0
 22 46  1  0  0  0  0
 23 24  1  0  0  0  0
 24 28  2  0  0  0  0
 25 47  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  2  0  0  0  0
 27 30  2  0  0  0  0
 28 48  1  0  0  0  0
 29 31  1  0  0  0  0
 29 49  1  0  0  0  0
 30 32  1  0  0  0  0
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 31 32  2  0  0  0  0
 31 51  1  0  0  0  0
 32 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1254872

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
686

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAEAAAAAAAAAAAAAAAAASJAAAA8YIAAAAAAAEgB/AAAHgIQAAAADA7hmCYwxsPABECIAq1S0AKCCAAlJwAIiAHObsgOZjLFt7/XOSjk1hHY6YeY36LuAACAAAIIABAAAQAABBAAIAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]benzofuran-2-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[3-chloro-4-[4-[2-furanyl(oxo)methyl]-1-piperazinyl]phenyl]-2-benzofurancarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]-1-benzofuran-2-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]-1-benzofuran-2-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[3-chloranyl-4-[4-(furan-2-ylcarbonyl)piperazin-1-yl]phenyl]-1-benzofuran-2-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[3-chloro-4-[4-(2-furoyl)piperazino]phenyl]coumarilamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H20ClN3O4/c25-18-15-17(26-23(29)22-14-16-4-1-2-5-20(16)32-22)7-8-19(18)27-9-11-28(12-10-27)24(30)21-6-3-13-31-21/h1-8,13-15H,9-12H2,(H,26,29)

> <PUBCHEM_IUPAC_INCHIKEY>
LSOHJJMBUWNBFH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.6

> <PUBCHEM_EXACT_MASS>
449.1142338

> <PUBCHEM_MOLECULAR_FORMULA>
C24H20ClN3O4

> <PUBCHEM_MOLECULAR_WEIGHT>
449.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CN(CCN1C2=C(C=C(C=C2)NC(=O)C3=CC4=CC=CC=C4O3)Cl)C(=O)C5=CC=CO5

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CN(CCN1C2=C(C=C(C=C2)NC(=O)C3=CC4=CC=CC=C4O3)Cl)C(=O)C5=CC=CO5

> <PUBCHEM_CACTVS_TPSA>
78.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
449.1142338

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
13  15  8
13  16  8
15  18  8
16  19  8
17  21  8
18  20  8
19  20  8
21  22  8
22  25  8
24  28  8
26  27  8
26  28  8
26  29  8
27  30  8
29  31  8
3  17  8
3  25  8
30  32  8
31  32  8
4  24  8
4  27  8

$$$$