70306189
  -OEChem-05092420382D

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    5.5665    3.6130    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5171    3.3024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
70306189

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
631

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAWJAAAA8YIAAAAAAAEgB/AAAHgAYAAAADCzhmgY+htLIBECqArl31ACSDAA1oAAY2KEuTNgMZr7M9VuWvWjm/hHI6Ye/yOCOgAACAAAIAAAAAAQAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[(S)-[3-(1-ethylpyrazol-4-yl)phenyl]-[(2S)-2-piperidyl]methyl]benzofuran-3-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[(S)-[3-(1-ethyl-4-pyrazolyl)phenyl]-[(2S)-2-piperidinyl]methyl]-3-benzofurancarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[(<I>S</I>)-[3-(1-ethylpyrazol-4-yl)phenyl]-[(2<I>S</I>)-piperidin-2-yl]methyl]-1-benzofuran-3-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-[(S)-[3-(1-ethylpyrazol-4-yl)phenyl]-[(2S)-piperidin-2-yl]methyl]-1-benzofuran-3-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[(S)-[3-(1-ethylpyrazol-4-yl)phenyl]-[(2S)-piperidin-2-yl]methyl]-1-benzofuran-3-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[(S)-[3-(1-ethylpyrazol-4-yl)phenyl]-[(2S)-2-piperidyl]methyl]benzofuran-3-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H28N4O2/c1-2-30-16-20(15-28-30)18-8-7-9-19(14-18)25(23-11-5-6-13-27-23)29-26(31)22-17-32-24-12-4-3-10-21(22)24/h3-4,7-10,12,14-17,23,25,27H,2,5-6,11,13H2,1H3,(H,29,31)/t23-,25-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
HNLDDTFSELTRJB-ZCYQVOJMSA-N

> <PUBCHEM_XLOGP3_AA>
3.9

> <PUBCHEM_EXACT_MASS>
428.22122615

> <PUBCHEM_MOLECULAR_FORMULA>
C26H28N4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
428.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN1C=C(C=N1)C2=CC(=CC=C2)C(C3CCCCN3)NC(=O)C4=COC5=CC=CC=C54

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN1C=C(C=N1)C2=CC(=CC=C2)[C@@H]([C@@H]3CCCCN3)NC(=O)C4=COC5=CC=CC=C54

> <PUBCHEM_CACTVS_TPSA>
72.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
428.22122615

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
13  14  8
13  15  8
14  17  8
15  18  8
17  19  8
18  19  8
2  23  8
2  25  8
20  22  8
20  23  8
21  24  8
21  26  8
22  25  8
22  27  8
25  29  8
27  30  8
29  31  8
30  31  8
9  4  5
5  24  8
5  6  8
6  26  8
7  33  5

$$$$