60476292
  -OEChem-05132422552D

 58 61  0     0  0  0  0  0  0999 V2000
    4.5981   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -5.2500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.0622   -3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -4.2500    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.5981    3.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.2500    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
    2.8660   -2.7500    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
    5.4641   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.7500    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
    5.4641    0.7500    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
    7.1962    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
    6.3301    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.7500    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
    2.8660    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -0.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -1.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -0.2751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -0.2751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -2.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -2.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -1.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -0.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -3.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -3.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    4.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    5.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1760    5.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    5.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5560    4.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  2  0  0  0  0
  2  7  1  0  0  0  0
  3  7  2  0  0  0  0
  4 32  2  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 20  1  0  0  0  0
  6 22  1  0  0  0  0
  6 47  1  0  0  0  0
  7 21  1  0  0  0  0
  8 26  1  0  0  0  0
  8 28  1  0  0  0  0
  8 52  1  0  0  0  0
  9 26  2  0  0  0  0
  9 32  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 13  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 14  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  1  0  0  0  0
 17 19  2  0  0  0  0
 17 44  1  0  0  0  0
 18 21  2  0  0  0  0
 18 45  1  0  0  0  0
 19 21  1  0  0  0  0
 19 46  1  0  0  0  0
 22 23  1  0  0  0  0
 22 25  2  0  0  0  0
 23 24  2  0  0  0  0
 23 48  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 25 29  1  0  0  0  0
 25 49  1  0  0  0  0
 27 29  2  0  0  0  0
 27 50  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  2  0  0  0  0
 29 51  1  0  0  0  0
 30 33  1  0  0  0  0
 30 53  1  0  0  0  0
 30 54  1  0  0  0  0
 31 32  1  0  0  0  0
 31 55  1  0  0  0  0
 33 56  1  0  0  0  0
 33 57  1  0  0  0  0
 33 58  1  0  0  0  0
M  CHG  2   2  -1   7   1
M  END
> <PUBCHEM_COMPOUND_CID>
60476292

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
814

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uAAAAAAAAAAAAAAAAAAAAAAAAAA8YIEAAAAAAAABQAAAHgAUAAAADAjBmAQzwIPQQACpAidydwCCAAElAgApiAEoZNoIILrA3ZGEIYhglADIyccciACOAACAQAACAAAAAQCAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[3-(6-ethyl-4-oxo-1H-pyrimidin-2-yl)phenyl]-5-nitro-2-(1-piperidyl)benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[3-(6-ethyl-4-oxo-1H-pyrimidin-2-yl)phenyl]-5-nitro-2-(1-piperidinyl)benzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[3-(6-ethyl-4-oxo-1<I>H</I>-pyrimidin-2-yl)phenyl]-5-nitro-2-piperidin-1-ylbenzamide

> <PUBCHEM_IUPAC_NAME>
N-[3-(6-ethyl-4-oxo-1H-pyrimidin-2-yl)phenyl]-5-nitro-2-piperidin-1-ylbenzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[3-(6-ethyl-4-oxidanylidene-1H-pyrimidin-2-yl)phenyl]-5-nitro-2-piperidin-1-yl-benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[3-(6-ethyl-4-keto-1H-pyrimidin-2-yl)phenyl]-5-nitro-2-piperidino-benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H25N5O4/c1-2-17-14-22(30)27-23(25-17)16-7-6-8-18(13-16)26-24(31)20-15-19(29(32)33)9-10-21(20)28-11-4-3-5-12-28/h6-10,13-15H,2-5,11-12H2,1H3,(H,26,31)(H,25,27,30)

> <PUBCHEM_IUPAC_INCHIKEY>
MOVACUFSGYEBSK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
447.19065430

> <PUBCHEM_MOLECULAR_FORMULA>
C24H25N5O4

> <PUBCHEM_MOLECULAR_WEIGHT>
447.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1=CC(=O)N=C(N1)C2=CC(=CC=C2)NC(=O)C3=C(C=CC(=C3)[N+](=O)[O-])N4CCCCC4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1=CC(=O)N=C(N1)C2=CC(=CC=C2)NC(=O)C3=C(C=CC(=C3)[N+](=O)[O-])N4CCCCC4

> <PUBCHEM_CACTVS_TPSA>
120

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
447.19065430

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
15  16  8
15  17  8
16  18  8
17  19  8
18  21  8
19  21  8
22  23  8
22  25  8
23  24  8
24  27  8
25  29  8
27  29  8
28  31  8
31  32  8
8  26  8
8  28  8
9  26  8
9  32  8

$$$$