9566157
  -OEChem-05132423192D

 36 38  0     0  0  0  0  0  0999 V2000
    3.0764   -0.5677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7515   -5.6555    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.0194   -5.6555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6166    2.9149    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8854   -5.1555    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.2044    2.1059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8854   -2.1555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8854   -1.1555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6944   -0.5677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0194   -2.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7515   -2.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3854    0.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3854    0.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8854   -4.1555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0194   -3.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7515   -3.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7976    1.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0233    3.8284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0179    3.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4356    4.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4246    4.8465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8423    5.5510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8368    5.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2841   -0.7593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4825   -2.3455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2884   -2.3455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7499    0.8849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4825   -3.9655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2884   -3.9655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1810    1.1275    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.8501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3823    3.4314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8190    4.5726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0412    4.9113    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4779    6.0526    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0890    6.2219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 12  1  0  0  0  0
  2  5  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4 18  1  0  0  0  0
  4 31  1  0  0  0  0
  5 14  1  0  0  0  0
  6 17  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8  9  2  0  0  0  0
  9 13  1  0  0  0  0
  9 24  1  0  0  0  0
 10 15  1  0  0  0  0
 10 25  1  0  0  0  0
 11 16  2  0  0  0  0
 11 26  1  0  0  0  0
 12 13  2  0  0  0  0
 12 17  1  0  0  0  0
 13 27  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 28  1  0  0  0  0
 16 29  1  0  0  0  0
 17 30  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 32  1  0  0  0  0
 20 22  2  0  0  0  0
 20 33  1  0  0  0  0
 21 23  2  0  0  0  0
 21 34  1  0  0  0  0
 22 23  1  0  0  0  0
 22 35  1  0  0  0  0
 23 36  1  0  0  0  0
M  CHG  2   2  -1   5   1
M  END
> <PUBCHEM_COMPOUND_CID>
9566157

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
410

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7MAAAAAAAAAAAAAAAAAAAASAAAAAwYAAAAAAAAAAB0AAAHgAcAAAADAzBmAQwxIByRECpArRzQwSSDAAkIgA4iAEmbNoMJrKEtZuCOSDk2BEI6YeY2fGeCAAAAAAAAAAQAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[(E)-[5-(4-nitrophenyl)-2-furyl]methyleneamino]aniline

> <PUBCHEM_IUPAC_CAS_NAME>
N-[(E)-[5-(4-nitrophenyl)-2-furanyl]methylideneamino]aniline

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[(<I>E</I>)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]aniline

> <PUBCHEM_IUPAC_NAME>
N-[(E)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]aniline

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[(E)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]aniline

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[(E)-[5-(4-nitrophenyl)-2-furyl]methyleneamino]-phenyl-amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H13N3O3/c21-20(22)15-8-6-13(7-9-15)17-11-10-16(23-17)12-18-19-14-4-2-1-3-5-14/h1-12,19H/b18-12+

> <PUBCHEM_IUPAC_INCHIKEY>
BAVRWDCSJSFVNJ-LDADJPATSA-N

> <PUBCHEM_XLOGP3_AA>
4.4

> <PUBCHEM_EXACT_MASS>
307.09569129

> <PUBCHEM_MOLECULAR_FORMULA>
C17H13N3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
307.30

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)NN=CC2=CC=C(O2)C3=CC=C(C=C3)[N+](=O)[O-]

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

> <PUBCHEM_CACTVS_TPSA>
83.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
307.09569129

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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  12  8
1  8  8
10  15  8
11  16  8
12  13  8
14  15  8
14  16  8
18  19  8
18  20  8
19  21  8
20  22  8
21  23  8
22  23  8
7  10  8
7  11  8
8  9  8
9  13  8

$$$$