24816638
  -OEChem-04252421372D

 48 51  0     0  0  0  0  0  0999 V2000
    5.5963   -2.9665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3304    3.0220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8747    1.8267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8747    0.2172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0611   -1.3192    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6848    1.6152    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0157    2.3584    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4644    1.5220    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4769    0.6371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2200   -0.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5258    0.3281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0121   -1.0102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3179   -0.6501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5984    2.0220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8532   -2.2973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4938    3.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5157    3.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3304    2.0220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9021   -2.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1964    1.5220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0625    2.0220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1964    0.5220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9285    1.5220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9285    0.5220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0625    0.0220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511   -2.9154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4583    1.0220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0162    1.0520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7949   -0.2643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5486    0.4937    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4396    0.9420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9062    0.3497    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0984   -1.6242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6318   -1.0318    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7431   -0.4178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9894   -1.1759    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9546    3.4314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2635    3.7908    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4644    0.9020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.9192    0.6072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9192    1.4367    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8084   -2.6348    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103   -3.4160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1916   -3.8141    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2 18  2  0  0  0  0
  3 23  1  0  0  0  0
  3 27  1  0  0  0  0
  4 24  1  0  0  0  0
  4 27  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
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  6  7  1  0  0  0  0
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 24 25  1  0  0  0  0
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 26 28  1  0  0  0  0
 27 44  1  0  0  0  0
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 28 47  1  0  0  0  0
 28 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24816638

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
664

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uAAAAAAAAAAAAAAAAAAAAWJAAAA8QAAAAAAAAEgBwAAAHgAYAAAADCzBmgc/vpPIBADqEjN3dACSDAMlogAd2CE+7NidJrLE/VuktSp83xPOqYe63BLOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-(1-but-2-ynoyl-4-piperidyl)pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-[1-(1-oxobut-2-ynyl)-4-piperidinyl]-3-pyrazolyl]-1,3-benzodioxole-5-carboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-(1-but-2-ynoylpiperidin-4-yl)pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-[2-(1-but-2-ynoylpiperidin-4-yl)pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-(1-but-2-ynoylpiperidin-4-yl)pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-(1-but-2-ynoyl-4-piperidyl)pyrazol-3-yl]-piperonylamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H20N4O4/c1-2-3-19(25)23-10-7-15(8-11-23)24-18(6-9-21-24)22-20(26)14-4-5-16-17(12-14)28-13-27-16/h4-6,9,12,15H,7-8,10-11,13H2,1H3,(H,22,26)

> <PUBCHEM_IUPAC_INCHIKEY>
LYWFRGOEKIRDGN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.2

> <PUBCHEM_EXACT_MASS>
380.14845513

> <PUBCHEM_MOLECULAR_FORMULA>
C20H20N4O4

> <PUBCHEM_MOLECULAR_WEIGHT>
380.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC#CC(=O)N1CCC(CC1)N2C(=CC=N2)NC(=O)C3=CC4=C(C=C3)OCO4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC#CC(=O)N1CCC(CC1)N2C(=CC=N2)NC(=O)C3=CC4=C(C=C3)OCO4

> <PUBCHEM_CACTVS_TPSA>
85.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
380.14845513

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
14  16  8
16  17  8
20  21  8
20  22  8
21  23  8
22  25  8
23  24  8
24  25  8
6  14  8
6  7  8
7  17  8

$$$$