3606819
  -OEChem-05132418252D

 55 58  0     0  0  0  0  0  0999 V2000
    2.0000   -3.5942    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.0942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -6.5942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4492    5.6807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.0942    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7891    1.4936    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981    2.4446    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.0942    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.5942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5981   -3.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7320   -3.5942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981    2.4446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.5942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.5942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.5942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6859    3.2536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6804    3.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2791    4.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -6.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2682    3.9581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8669    4.9762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8614    4.8717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -6.5942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0425    6.5942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.2158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -0.7019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -0.0116    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -0.0116    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -0.7019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -2.1768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -1.4866    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -1.4866    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -2.1768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9967    1.3020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1994    1.3020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.2842    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -4.9042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.9042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9326    2.5827    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6625    4.2320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8848    3.8933    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6147    5.5426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541   -7.1312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -6.9042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741   -6.0573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6089    6.8464    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7903    7.1606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4761    6.3421    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  8  2  0  0  0  0
  3 26  2  0  0  0  0
  4 29  1  0  0  0  0
  4 31  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 42  1  0  0  0  0
  7 18  2  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 32  1  0  0  0  0
 10 12  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 13  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 15 19  1  0  0  0  0
 16 18  1  0  0  0  0
 16 41  1  0  0  0  0
 17 20  1  0  0  0  0
 18 22  1  0  0  0  0
 19 21  2  0  0  0  0
 19 43  1  0  0  0  0
 20 23  2  0  0  0  0
 20 44  1  0  0  0  0
 21 23  1  0  0  0  0
 21 45  1  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 27  1  0  0  0  0
 24 46  1  0  0  0  0
 25 28  2  0  0  0  0
 25 47  1  0  0  0  0
 26 30  1  0  0  0  0
 27 29  2  0  0  0  0
 27 48  1  0  0  0  0
 28 29  1  0  0  0  0
 28 49  1  0  0  0  0
 30 50  1  0  0  0  0
 30 51  1  0  0  0  0
 30 52  1  0  0  0  0
 31 53  1  0  0  0  0
 31 54  1  0  0  0  0
 31 55  1  0  0  0  0
M  CHG  2   1  -1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
3606819

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
626

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uAAAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAAAB0AAAHgAcAAAADQzBngYyxpNzRACrA6RyQwCSDAAlIgA4uSE+fNoMZrLE9duUtShk2JHI6Yec2eGeKAAAQAAAACBQAACAAAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[4-[4-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-1-piperidyl]-3-nitro-phenyl]ethanone

> <PUBCHEM_IUPAC_CAS_NAME>
1-[4-[4-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-1-piperidinyl]-3-nitrophenyl]ethanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[4-[4-[3-(4-methoxyphenyl)-1<I>H</I>-pyrazol-5-yl]piperidin-1-yl]-3-nitrophenyl]ethanone

> <PUBCHEM_IUPAC_NAME>
1-[4-[4-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-3-nitrophenyl]ethanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[4-[4-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-3-nitro-phenyl]ethanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[4-[4-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]piperidino]-3-nitro-phenyl]ethanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H24N4O4/c1-15(28)18-5-8-22(23(13-18)27(29)30)26-11-9-17(10-12-26)21-14-20(24-25-21)16-3-6-19(31-2)7-4-16/h3-8,13-14,17H,9-12H2,1-2H3,(H,24,25)

> <PUBCHEM_IUPAC_INCHIKEY>
FLATXKIJZOSKEB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.8

> <PUBCHEM_EXACT_MASS>
420.17975526

> <PUBCHEM_MOLECULAR_FORMULA>
C23H24N4O4

> <PUBCHEM_MOLECULAR_WEIGHT>
420.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1=CC(=C(C=C1)N2CCC(CC2)C3=CC(=NN3)C4=CC=C(C=C4)OC)[N+](=O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)C1=CC(=C(C=C1)N2CCC(CC2)C3=CC(=NN3)C4=CC=C(C=C4)OC)[N+](=O)[O-]

> <PUBCHEM_CACTVS_TPSA>
104

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
420.17975526

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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
15  17  8
15  19  8
16  18  8
17  20  8
19  21  8
20  23  8
21  23  8
22  24  8
22  25  8
24  27  8
25  28  8
27  29  8
28  29  8
6  14  8
6  7  8
7  18  8

$$$$