71721505
  -OEChem-05072406082D

 35 36  0     1  0  0  0  0  0999 V2000
    4.5981    4.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.7500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.2500    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.0000    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741    4.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541    5.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  2  4  1  0  0  0  0
  3  4  2  0  0  0  0
  4 17  1  0  0  0  0
  5 16  3  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 25  1  0  0  0  0
 11 15  2  0  0  0  0
 11 26  1  0  0  0  0
 12 18  1  0  0  0  0
 12 27  1  0  0  0  0
 13 19  2  0  0  0  0
 13 28  1  0  0  0  0
 14 17  2  0  0  0  0
 14 29  1  0  0  0  0
 15 17  1  0  0  0  0
 15 30  1  0  0  0  0
 18 20  2  0  0  0  0
 18 31  1  0  0  0  0
 19 20  1  0  0  0  0
 19 32  1  0  0  0  0
 21 33  1  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
M  CHG  2   2  -1   4   1
M  END
> <PUBCHEM_COMPOUND_CID>
71721505

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
382

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7MAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgAEAAAADQyBmAIyxoAQRACRBiRCQwCCCAAgIgAoiAAGbIoMpiKEsZuAMCBkwBEI6A+QwOAOqAAAAAAAAABQAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(4-methoxyphenyl)-2-(4-nitrophenyl)propanenitrile

> <PUBCHEM_IUPAC_CAS_NAME>
3-(4-methoxyphenyl)-2-(4-nitrophenyl)propanenitrile

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(4-methoxyphenyl)-2-(4-nitrophenyl)propanenitrile

> <PUBCHEM_IUPAC_NAME>
3-(4-methoxyphenyl)-2-(4-nitrophenyl)propanenitrile

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(4-methoxyphenyl)-2-(4-nitrophenyl)propanenitrile

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(4-methoxyphenyl)-2-(4-nitrophenyl)propionitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H14N2O3/c1-21-16-8-2-12(3-9-16)10-14(11-17)13-4-6-15(7-5-13)18(19)20/h2-9,14H,10H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
SENVQYOKXAKQPG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
282.10044231

> <PUBCHEM_MOLECULAR_FORMULA>
C16H14N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
282.29

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=C(C=C1)CC(C#N)C2=CC=C(C=C2)[N+](=O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=C(C=C1)CC(C#N)C2=CC=C(C=C2)[N+](=O)[O-]

> <PUBCHEM_CACTVS_TPSA>
78.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
282.10044231

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
10  14  8
11  15  8
12  18  8
13  19  8
14  17  8
15  17  8
18  20  8
19  20  8
6  7  3
8  10  8
8  11  8
9  12  8
9  13  8

$$$$