3154698
  -OEChem-05112414102D

 37 39  0     0  0  0  0  0  0999 V2000
    2.0000    2.6113    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.4071   -2.4765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.3887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2791   -5.1501    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.6804   -4.1320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.6113    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.3887    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6859   -4.2366    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.2320    5.1501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320    5.1501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411    4.1991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9230    4.1991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.6113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.1113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.1113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.1113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.1113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.6113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.8887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.8887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7891   -2.4765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981   -3.4276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981   -3.4276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8385    5.2790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1672    5.7667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2969    5.7667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6256    5.2790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8511    3.6621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1075    4.4512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3566    4.4512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6130    3.6621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.4213    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.8013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.8013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.6987    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1994   -2.2849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7336   -3.9292    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 20  1  0  0  0  0
  2 22  1  0  0  0  0
  3 19  2  0  0  0  0
  4  8  1  0  0  0  0
  5  8  2  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 35  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 12  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 15 32  1  0  0  0  0
 16 18  2  0  0  0  0
 16 33  1  0  0  0  0
 17 18  1  0  0  0  0
 17 34  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 23  1  0  0  0  0
 21 36  1  0  0  0  0
 22 23  2  0  0  0  0
 23 37  1  0  0  0  0
M  CHG  2   4  -1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
3154698

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
453

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzOAAEAAAAAAAAAAAAAAAAAWJAAAAwAAAAAAAAAAABwAAAHgIUAAAACA7BkCQwxIPQRECJAKVSUwKCCAAtJwAoiAHObsoOJjLFt7/POSjk1BHY6Ye8FwIAAACAAAIAABAAAQAABAAAIAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(3-chloro-4-pyrrolidin-1-yl-phenyl)-5-nitro-furan-2-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[3-chloro-4-(1-pyrrolidinyl)phenyl]-5-nitro-2-furancarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(3-chloro-4-pyrrolidin-1-ylphenyl)-5-nitrofuran-2-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-(3-chloro-4-pyrrolidin-1-ylphenyl)-5-nitrofuran-2-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(3-chloranyl-4-pyrrolidin-1-yl-phenyl)-5-nitro-furan-2-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(3-chloro-4-pyrrolidino-phenyl)-5-nitro-2-furamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H14ClN3O4/c16-11-9-10(3-4-12(11)18-7-1-2-8-18)17-15(20)13-5-6-14(23-13)19(21)22/h3-6,9H,1-2,7-8H2,(H,17,20)

> <PUBCHEM_IUPAC_INCHIKEY>
ZOKXEXIAJFDXMA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
335.0672836

> <PUBCHEM_MOLECULAR_FORMULA>
C15H14ClN3O4

> <PUBCHEM_MOLECULAR_WEIGHT>
335.74

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCN(C1)C2=C(C=C(C=C2)NC(=O)C3=CC=C(O3)[N+](=O)[O-])Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCN(C1)C2=C(C=C(C=C2)NC(=O)C3=CC=C(O3)[N+](=O)[O-])Cl

> <PUBCHEM_CACTVS_TPSA>
91.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
335.0672836

> <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>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
13  14  8
13  15  8
14  16  8
15  17  8
16  18  8
17  18  8
2  20  8
2  22  8
20  21  8
21  23  8
22  23  8

$$$$