5739868
  -OEChem-05042413332D

 35 36  0     0  0  0  0  0  0999 V2000
    8.0622    3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.7500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.4641    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.7500    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.1962    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.2500    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
    4.5981   -0.2500    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
    8.0622    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -3.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -4.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  2  0  0  0  0
  2 21  2  0  0  0  0
  3  9  1  0  0  0  0
  4  9  2  0  0  0  0
  5 22  2  0  0  0  0
  6 10  1  0  0  0  0
  6 21  1  0  0  0  0
  6 26  1  0  0  0  0
  7 18  1  0  0  0  0
  7 21  1  0  0  0  0
  7 31  1  0  0  0  0
  8 15  1  0  0  0  0
  8 22  1  0  0  0  0
  8 32  1  0  0  0  0
  9 12  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 14  2  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 16 19  1  0  0  0  0
 16 27  1  0  0  0  0
 17 20  2  0  0  0  0
 17 28  1  0  0  0  0
 19 29  1  0  0  0  0
 20 30  1  0  0  0  0
 22 23  1  0  0  0  0
 23 33  1  0  0  0  0
 23 34  1  0  0  0  0
 23 35  1  0  0  0  0
M  CHG  2   3  -1   9   1
M  END
> <PUBCHEM_COMPOUND_CID>
5739868

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
597

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzuAAAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAAABAAAAHgAUAAAADAiBmAAzwILQQACJAiVSUwCCAAAhAgAoiACAZMiIYCLAkZGUIAholSLIyUcQgAAOCAAAAAAAAAAQAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[4-[(E)-2-(5-nitro-2,4-dioxo-1H-pyrimidin-6-yl)vinyl]phenyl]acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[4-[(E)-2-(5-nitro-2,4-dioxo-1H-pyrimidin-6-yl)ethenyl]phenyl]acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[4-[(<I>E</I>)-2-(5-nitro-2,4-dioxo-1<I>H</I>-pyrimidin-6-yl)ethenyl]phenyl]acetamide

> <PUBCHEM_IUPAC_NAME>
N-[4-[(E)-2-(5-nitro-2,4-dioxo-1H-pyrimidin-6-yl)ethenyl]phenyl]acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[4-[(E)-2-[5-nitro-2,4-bis(oxidanylidene)-1H-pyrimidin-6-yl]ethenyl]phenyl]ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[4-[(E)-2-(2,4-diketo-5-nitro-1H-pyrimidin-6-yl)vinyl]phenyl]acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H12N4O5/c1-8(19)15-10-5-2-9(3-6-10)4-7-11-12(18(22)23)13(20)17-14(21)16-11/h2-7H,1H3,(H,15,19)(H2,16,17,20,21)/b7-4+

> <PUBCHEM_IUPAC_INCHIKEY>
ZMUVFOJMPJAQCL-QPJJXVBHSA-N

> <PUBCHEM_XLOGP3_AA>
0.5

> <PUBCHEM_EXACT_MASS>
316.08076950

> <PUBCHEM_MOLECULAR_FORMULA>
C14H12N4O5

> <PUBCHEM_MOLECULAR_WEIGHT>
316.27

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)NC1=CC=C(C=C1)C=CC2=C(C(=O)NC(=O)N2)[N+](=O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)NC1=CC=C(C=C1)/C=C/C2=C(C(=O)NC(=O)N2)[N+](=O)[O-]

> <PUBCHEM_CACTVS_TPSA>
133

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
316.08076950

> <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>
10  12  8
11  16  8
11  17  8
12  18  8
15  19  8
15  20  8
16  19  8
17  20  8
6  10  8
6  21  8
7  18  8
7  21  8

$$$$