5291130
  -OEChem-04202412112D

 36 38  0     0  0  0  0  0  0999 V2000
    5.4071   -0.8718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.4596    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.9596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8669    2.6108    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1759    3.5618    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.4596    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.3669    5.1496    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2901    2.0108    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6558    4.1799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.4596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.4596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981    0.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7891   -0.8718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981    0.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.9596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8669    2.6108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6859    0.8882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.9596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2791    1.8018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.9596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5579    3.5618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.9596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.4596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3669    4.1496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2846    1.9063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6068    3.8709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1994   -1.0634    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7336    0.5808    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -2.6496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3025    0.8234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.6496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.2696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.0796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2313    2.1092    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9038    5.4596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8300    5.4596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 12  1  0  0  0  0
  2  6  1  0  0  0  0
  3  6  2  0  0  0  0
  4  5  1  0  0  0  0
  4 16  1  0  0  0  0
  4 34  1  0  0  0  0
  5 24  2  0  0  0  0
  6 20  1  0  0  0  0
  7 24  1  0  0  0  0
  7 35  1  0  0  0  0
  7 36  1  0  0  0  0
  8 25  3  0  0  0  0
  9 26  3  0  0  0  0
 10 11  1  0  0  0  0
 10 13  2  0  0  0  0
 11 15  2  0  0  0  0
 11 18  1  0  0  0  0
 12 14  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 20  1  0  0  0  0
 15 29  1  0  0  0  0
 16 19  1  0  0  0  0
 16 21  2  0  0  0  0
 17 19  2  0  0  0  0
 17 30  1  0  0  0  0
 18 22  2  0  0  0  0
 18 31  1  0  0  0  0
 19 25  1  0  0  0  0
 20 23  2  0  0  0  0
 21 24  1  0  0  0  0
 21 26  1  0  0  0  0
 22 23  1  0  0  0  0
 22 32  1  0  0  0  0
 23 33  1  0  0  0  0
M  CHG  2   2  -1   6   1
M  END
> <PUBCHEM_COMPOUND_CID>
5291130

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
671

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7sAAAAAAAAAAAAAAAAAAAAWJAAAAwAAAAAAAAAAAB8AAAHgAcAAAADAyBngAx9JBzREC7B6ZyYwCyDAIkIgA8uSEmbNoMpjKE9duCvSD0yBEI6Y+8yPCOAAAAQAAAAAAAAACAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-amino-5-[(Z)-1-cyano-2-[5-(3-nitrophenyl)-2-furyl]vinyl]-1H-pyrazole-4-carbonitrile

> <PUBCHEM_IUPAC_CAS_NAME>
3-amino-5-[(Z)-1-cyano-2-[5-(3-nitrophenyl)-2-furanyl]ethenyl]-1H-pyrazole-4-carbonitrile

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-amino-5-[(<I>Z</I>)-1-cyano-2-[5-(3-nitrophenyl)furan-2-yl]ethenyl]-1<I>H</I>-pyrazole-4-carbonitrile

> <PUBCHEM_IUPAC_NAME>
3-amino-5-[(Z)-1-cyano-2-[5-(3-nitrophenyl)furan-2-yl]ethenyl]-1H-pyrazole-4-carbonitrile

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-azanyl-5-[(Z)-1-cyano-2-[5-(3-nitrophenyl)furan-2-yl]ethenyl]-1H-pyrazole-4-carbonitrile

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-amino-5-[(Z)-1-cyano-2-[5-(3-nitrophenyl)-2-furyl]vinyl]-1H-pyrazole-4-carbonitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H10N6O3/c18-8-11(16-14(9-19)17(20)22-21-16)7-13-4-5-15(26-13)10-2-1-3-12(6-10)23(24)25/h1-7H,(H3,20,21,22)/b11-7+

> <PUBCHEM_IUPAC_INCHIKEY>
WDLQTOOHRAJTSJ-YRNVUSSQSA-N

> <PUBCHEM_XLOGP3_AA>
2.5

> <PUBCHEM_EXACT_MASS>
346.08143820

> <PUBCHEM_MOLECULAR_FORMULA>
C17H10N6O3

> <PUBCHEM_MOLECULAR_WEIGHT>
346.30

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC(=C1)[N+](=O)[O-])C2=CC=C(O2)C=C(C#N)C3=C(C(=NN3)N)C#N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC(=C1)[N+](=O)[O-])C2=CC=C(O2)/C=C(\C#N)/C3=C(C(=NN3)N)C#N

> <PUBCHEM_CACTVS_TPSA>
161

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
346.08143820

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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>
1  10  8
1  12  8
10  13  8
11  15  8
11  18  8
12  14  8
13  14  8
15  20  8
16  21  8
18  22  8
20  23  8
21  24  8
22  23  8
4  16  8
4  5  8
5  24  8

$$$$