46942483
  -OEChem-05102420552D

 59 63  0     0  0  0  0  0  0999 V2000
   10.7404    0.5213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.1739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.1739    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.1739    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.1739    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4282    4.8649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4282    4.8649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4641   -3.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -4.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1962   -3.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    1.8261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.8261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    3.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.8261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.8261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7404    2.1308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3241    1.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7372    3.9139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1192    3.9139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0160    5.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -3.1990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -3.1990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -5.7565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -5.0663    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -3.5913    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -4.2816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -6.1489    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -6.1489    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -5.1370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -5.9839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -6.2109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -2.3639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -4.7939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.5539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -3.9839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2742   -2.7565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6728   -2.0663    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252   -0.8639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252    2.1361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252    0.5161    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9331    2.7201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9441    1.3261    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5144    6.0384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 29  1  0  0  0  0
  2 24  2  0  0  0  0
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  3  9  1  0  0  0  0
  3 12  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 13  1  0  0  0  0
  5 19  1  0  0  0  0
  5 24  1  0  0  0  0
  5 50  1  0  0  0  0
  6  7  1  0  0  0  0
  6 30  1  0  0  0  0
  6 32  1  0  0  0  0
  7 31  2  0  0  0  0
  8 10  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
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  9 36  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
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 13 42  1  0  0  0  0
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 30 55  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
46942483

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
632

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAWJAAAA8YIAAAAAAAEgB/AAAHgAYAAAADAzhmgY+xtPIBECqAr131ACSDAA1ogAY2KEubNgMZr7M9duWvWjm7hHI6YeY2fKOyAADAAAYAACQAAYAADAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-4-(1-methylpyrazol-4-yl)benzofuran-7-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[[4-(4-methyl-1-piperazinyl)phenyl]methyl]-4-(1-methyl-4-pyrazolyl)-7-benzofurancarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-4-(1-methylpyrazol-4-yl)-1-benzofuran-7-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-4-(1-methylpyrazol-4-yl)-1-benzofuran-7-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-4-(1-methylpyrazol-4-yl)-1-benzofuran-7-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[4-(4-methylpiperazino)benzyl]-4-(1-methylpyrazol-4-yl)benzofuran-7-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H27N5O2/c1-28-10-12-30(13-11-28)20-5-3-18(4-6-20)15-26-25(31)23-8-7-21(19-16-27-29(2)17-19)22-9-14-32-24(22)23/h3-9,14,16-17H,10-13,15H2,1-2H3,(H,26,31)

> <PUBCHEM_IUPAC_INCHIKEY>
APQBEOIYFVLRJI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3

> <PUBCHEM_EXACT_MASS>
429.21647512

> <PUBCHEM_MOLECULAR_FORMULA>
C25H27N5O2

> <PUBCHEM_MOLECULAR_WEIGHT>
429.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1CCN(CC1)C2=CC=C(C=C2)CNC(=O)C3=C4C(=C(C=C3)C5=CN(N=C5)C)C=CO4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1CCN(CC1)C2=CC=C(C=C2)CNC(=O)C3=C4C(=C(C=C3)C5=CN(N=C5)C)C=CO4

> <PUBCHEM_CACTVS_TPSA>
66.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
429.21647512

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  23  8
1  29  8
12  14  8
12  15  8
14  17  8
15  18  8
16  17  8
16  18  8
20  22  8
20  23  8
20  28  8
21  23  8
21  26  8
22  27  8
25  30  8
25  31  8
26  27  8
28  29  8
6  30  8
6  7  8
7  31  8

$$$$