4113701
  -OEChem-05241304322D

 42 44  0     1  0  0  0  0  0999 V2000
    6.5267    2.8739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9945    4.3874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1136   -4.3874    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.2476   -2.8874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3457    1.1514    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6547    0.2003    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1136   -3.3874    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.3457    1.1514    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.0366    0.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8457   -0.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7579    1.9604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8457   -1.3874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9334    1.9604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1646    2.8739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7634    1.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9796   -1.8874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7117   -1.8874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5768    3.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1756    2.6649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9280    1.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823    3.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9796   -2.8874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7117   -2.8874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8457   -3.3874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6271    1.7038    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4470    0.0087    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2443    0.0087    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7812    2.9388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5112    1.2895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4427   -1.5774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2486   -1.5774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8290    4.2494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5590    2.6001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8632    1.2393    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5446    1.7911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9928    2.4725    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2486   -3.1974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8457   -4.0075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9352    4.8995    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834    4.2181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0648    3.6663    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 21  1  0  0  0  0
  2 25  1  0  0  0  0
  3  7  1  0  0  0  0
  4  7  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 13  1  0  0  0  0
  6 10  1  0  0  0  0
  6 28  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  2  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 20  1  0  0  0  0
 14 18  1  0  0  0  0
 14 29  1  0  0  0  0
 15 19  2  0  0  0  0
 15 30  1  0  0  0  0
 16 22  1  0  0  0  0
 16 31  1  0  0  0  0
 17 23  2  0  0  0  0
 17 32  1  0  0  0  0
 18 21  2  0  0  0  0
 18 33  1  0  0  0  0
 19 21  1  0  0  0  0
 19 34  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
 23 38  1  0  0  0  0
 24 39  1  0  0  0  0
 25 40  1  0  0  0  0
 25 41  1  0  0  0  0
 25 42  1  0  0  0  0
M  CHG  2   3  -1   7   1
M  END
> <PUBCHEM_COMPOUND_CID>
4113701

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
537

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAAQAAAAAwYAAAAAAAAAABQAAAHgAcAAAADCzBmAYyxoJyRACJAiVSUwCCCAAgIgA6qAAObIoMJiKEsZuEMChkxhGI6AeQ0IMOIAAAQAAAAABAAACAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[3-(4-methoxyphenyl)-5-(3-nitrophenyl)-1,3-dihydropyrazol-2-yl]ethanone

> <PUBCHEM_IUPAC_CAS_NAME>
1-[3-(4-methoxyphenyl)-5-(3-nitrophenyl)-1,3-dihydropyrazol-2-yl]ethanone

> <PUBCHEM_IUPAC_NAME>
1-[3-(4-methoxyphenyl)-5-(3-nitrophenyl)-1,3-dihydropyrazol-2-yl]ethanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[3-(4-methoxyphenyl)-5-(3-nitrophenyl)-1,3-dihydropyrazol-2-yl]ethanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[5-(4-methoxyphenyl)-3-(3-nitrophenyl)-3-pyrazolin-1-yl]ethanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H17N3O4/c1-12(22)20-18(13-6-8-16(25-2)9-7-13)11-17(19-20)14-4-3-5-15(10-14)21(23)24/h3-11,18-19H,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
JZBOPKMSSUWCIR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.2

> <PUBCHEM_EXACT_MASS>
339.121906

> <PUBCHEM_MOLECULAR_FORMULA>
C18H17N3O4

> <PUBCHEM_MOLECULAR_WEIGHT>
339.34528

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)N1C(C=C(N1)C2=CC(=CC=C2)[N+](=O)[O-])C3=CC=C(C=C3)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)N1C(C=C(N1)C2=CC(=CC=C2)[N+](=O)[O-])C3=CC=C(C=C3)OC

> <PUBCHEM_CACTVS_TPSA>
87.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
339.121906

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
11  14  8
11  15  8
12  16  8
12  17  8
14  18  8
15  19  8
16  22  8
17  23  8
18  21  8
19  21  8
22  24  8
23  24  8
8  11  3

$$$$