2843709
  -OEChem-05122419362D

 31 32  0     0  0  0  0  0  0999 V2000
    2.0000   -3.4625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.4625    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.4625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9480    3.7580    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.3657    4.4625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468    1.8739    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.4625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9535    3.6535    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3776    1.1308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5686    2.5320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5468    2.7399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5856    0.1526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    1.6201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    0.9298    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1079    2.9469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9791    0.0237    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7145   -0.4538    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1920    0.2815    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.1525    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.6525    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.6525    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.2725    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 21  1  0  0  0  0
  3 13  2  0  0  0  0
  4  9  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 11  2  0  0  0  0
  7 14  1  0  0  0  0
  8 13  1  0  0  0  0
  8 16  1  0  0  0  0
  8 28  1  0  0  0  0
  9 14  1  0  0  0  0
 10 13  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 15  1  0  0  0  0
 12 14  2  0  0  0  0
 12 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 29  1  0  0  0  0
 18 20  2  0  0  0  0
 18 30  1  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 20 31  1  0  0  0  0
M  CHG  2   4  -1   9   1
M  END
> <PUBCHEM_COMPOUND_CID>
2843709

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
409

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzsQAEAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABwAAAHwIUAAAACArBkyw/8JfcUACpADd3dwCCgC0xF6ApyACYdoqIaCLBm7GUIAholILIyCcQAAAAAAAAAAIAAAAAAAAABAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(3-chloro-4-fluoro-phenyl)-2-(2-methyl-4-nitro-imidazol-1-yl)acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(3-chloro-4-fluorophenyl)-2-(2-methyl-4-nitro-1-imidazolyl)acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(3-chloro-4-fluorophenyl)-2-(2-methyl-4-nitroimidazol-1-yl)acetamide

> <PUBCHEM_IUPAC_NAME>
N-(3-chloro-4-fluorophenyl)-2-(2-methyl-4-nitroimidazol-1-yl)acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(3-chloranyl-4-fluoranyl-phenyl)-2-(2-methyl-4-nitro-imidazol-1-yl)ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(3-chloro-4-fluoro-phenyl)-2-(2-methyl-4-nitro-imidazol-1-yl)acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H10ClFN4O3/c1-7-15-11(18(20)21)5-17(7)6-12(19)16-8-2-3-10(14)9(13)4-8/h2-5H,6H2,1H3,(H,16,19)

> <PUBCHEM_IUPAC_INCHIKEY>
LWGFWMBNDIRCBV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.3

> <PUBCHEM_EXACT_MASS>
312.0425460

> <PUBCHEM_MOLECULAR_FORMULA>
C12H10ClFN4O3

> <PUBCHEM_MOLECULAR_WEIGHT>
312.68

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=NC(=CN1CC(=O)NC2=CC(=C(C=C2)F)Cl)[N+](=O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=NC(=CN1CC(=O)NC2=CC(=C(C=C2)F)Cl)[N+](=O)[O-]

> <PUBCHEM_CACTVS_TPSA>
92.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
312.0425460

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
12  14  8
16  17  8
16  18  8
17  19  8
18  20  8
19  21  8
20  21  8
6  11  8
6  12  8
7  11  8
7  14  8

$$$$