43840729
  -OEChem-05112422032D

 41 43  0     0  0  0  0  0  0999 V2000
    4.7861   -0.8683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6227    0.1262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5714   -3.5033    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.3903   -1.7807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7567    1.6262    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9836   -2.6942    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.2567    3.8169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2567    3.8169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6332    3.0350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8802    3.0350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8557    2.0601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6577    2.0601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7567    0.6262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8907    0.1262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9771    0.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8080   -1.0762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3080   -0.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013   -1.9898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9890   -2.7988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4067   -2.0943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823   -3.7123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.0078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878   -3.8169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3947    4.4213    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6981    4.0859    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8153    4.0859    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1187    4.4213    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2466    3.5198    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0746    2.7660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4388    2.7660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2668    3.5198    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2357    2.0601    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7178    1.4556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7956    1.4556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2777    2.0601    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8482    1.1394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6914   -0.1454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0423   -1.5927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9467   -4.2139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834   -3.0726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3356   -4.3833    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 16  1  0  0  0  0
  2 13  2  0  0  0  0
  3  6  1  0  0  0  0
  4  6  2  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 10  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 17  1  0  0  0  0
 15 36  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 37  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 38  1  0  0  0  0
 21 23  1  0  0  0  0
 21 39  1  0  0  0  0
 22 23  2  0  0  0  0
 22 40  1  0  0  0  0
 23 41  1  0  0  0  0
M  CHG  2   3  -1   6   1
M  END
> <PUBCHEM_COMPOUND_CID>
43840729

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
429

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAASAAAAAwAAAABYAAAAABwAAAHgAEAAAADAzBmAQwxIMQRECJAqVSUwKCCAAkIgAoiAHObMoOJjqEtb+HOajmxhGY6ceY3/LuAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
azepan-1-yl-[5-(2-nitrophenyl)-2-furyl]methanone

> <PUBCHEM_IUPAC_CAS_NAME>
1-azepanyl-[5-(2-nitrophenyl)-2-furanyl]methanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
azepan-1-yl-[5-(2-nitrophenyl)furan-2-yl]methanone

> <PUBCHEM_IUPAC_NAME>
azepan-1-yl-[5-(2-nitrophenyl)furan-2-yl]methanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
azepan-1-yl-[5-(2-nitrophenyl)furan-2-yl]methanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
azepan-1-yl-[5-(2-nitrophenyl)-2-furyl]methanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H18N2O4/c20-17(18-11-5-1-2-6-12-18)16-10-9-15(23-16)13-7-3-4-8-14(13)19(21)22/h3-4,7-10H,1-2,5-6,11-12H2

> <PUBCHEM_IUPAC_INCHIKEY>
YPRCBKMGZAPJKL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
314.12665706

> <PUBCHEM_MOLECULAR_FORMULA>
C17H18N2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
314.34

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCCN(CC1)C(=O)C2=CC=C(O2)C3=CC=CC=C3[N+](=O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCCN(CC1)C(=O)C2=CC=C(O2)C3=CC=CC=C3[N+](=O)[O-]

> <PUBCHEM_CACTVS_TPSA>
79.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
314.12665706

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  14  8
1  16  8
14  15  8
15  17  8
16  17  8
18  19  8
18  20  8
19  21  8
20  22  8
21  23  8
22  23  8

$$$$