51361189
  -OEChem-05082405112D

 40 44  0     0  0  0  0  0  0999 V2000
    9.8433    1.6880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8433    0.0786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1961   -3.6521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7218    2.1152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4833    0.8585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1945    2.8778    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1775    0.4984    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2163    3.0857    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2990    1.8833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1650    1.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3854    1.4766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0310    1.8833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8971    1.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8971    0.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1650    0.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7163    2.2197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0186   -0.7888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0310   -0.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2265    0.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8596   -2.0759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6028   -2.7450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0675   -1.0978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4269    0.8833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7617   -1.4579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5538   -2.4360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2075   -3.5474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0310    2.5033    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6552    3.2927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6281    0.0733    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6383    0.0836    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0310   -0.7367    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9642    3.6521    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6068   -0.6829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8878    0.4686    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8878    1.2980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3514   -1.2663    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0146   -2.8509    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5909   -3.6124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2073   -4.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 24  1  0  0  0  0
  2 15  1  0  0  0  0
  2 24  1  0  0  0  0
  3 21  1  0  0  0  0
  3 27  1  0  0  0  0
  4 22  1  0  0  0  0
  4 27  1  0  0  0  0
  5 17  2  0  0  0  0
  6 20  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 29  1  0  0  0  0
  8 12  1  0  0  0  0
  8 20  1  0  0  0  0
  8 31  1  0  0  0  0
  9 17  1  0  0  0  0
  9 33  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 13 28  1  0  0  0  0
 14 15  2  0  0  0  0
 15 19  1  0  0  0  0
 16 19  2  0  0  0  0
 16 30  1  0  0  0  0
 18 20  1  0  0  0  0
 18 23  2  0  0  0  0
 18 25  1  0  0  0  0
 19 32  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 26  1  0  0  0  0
 23 34  1  0  0  0  0
 24 35  1  0  0  0  0
 24 36  1  0  0  0  0
 25 26  2  0  0  0  0
 25 37  1  0  0  0  0
 26 38  1  0  0  0  0
 27 39  1  0  0  0  0
 27 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
51361189

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
668

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7OAAAAAAAAAAAAAAAAAAAASJEAAAwYAAAAAAAAEgBQAAAHgAYAAAADAyBmAMwDoLiBACIAiVSUACCCAAkIAIaqAGGjMgdZjKEtTu0MSpkxBGOqce63BLOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[3-(1,3-benzodioxol-5-yl)-5-oxo-1,2-dihydropyrazol-4-yl]-1,3-benzodioxole-5-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[3-(1,3-benzodioxol-5-yl)-5-oxo-1,2-dihydropyrazol-4-yl]-1,3-benzodioxole-5-carboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[3-(1,3-benzodioxol-5-yl)-5-oxo-1,2-dihydropyrazol-4-yl]-1,3-benzodioxole-5-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-[3-(1,3-benzodioxol-5-yl)-5-oxo-1,2-dihydropyrazol-4-yl]-1,3-benzodioxole-5-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[3-(1,3-benzodioxol-5-yl)-5-oxidanylidene-1,2-dihydropyrazol-4-yl]-1,3-benzodioxole-5-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[3-(1,3-benzodioxol-5-yl)-5-keto-3-pyrazolin-4-yl]-piperonylamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H13N3O6/c22-17(10-2-4-12-14(6-10)27-8-25-12)19-16-15(20-21-18(16)23)9-1-3-11-13(5-9)26-7-24-11/h1-6H,7-8H2,(H,19,22)(H2,20,21,23)

> <PUBCHEM_IUPAC_INCHIKEY>
WPLAEDCQYSMTOM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2

> <PUBCHEM_EXACT_MASS>
367.08043514

> <PUBCHEM_MOLECULAR_FORMULA>
C18H13N3O6

> <PUBCHEM_MOLECULAR_WEIGHT>
367.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1OC2=C(O1)C=C(C=C2)C3=C(C(=O)NN3)NC(=O)C4=CC5=C(C=C4)OCO5

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1OC2=C(O1)C=C(C=C2)C3=C(C(=O)NN3)NC(=O)C4=CC5=C(C=C4)OCO5

> <PUBCHEM_CACTVS_TPSA>
107

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
367.08043514

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
10  12  8
11  13  8
11  16  8
12  17  8
13  14  8
14  15  8
15  19  8
16  19  8
18  23  8
18  25  8
21  22  8
21  23  8
22  26  8
25  26  8
7  10  8
7  9  8
9  17  8

$$$$