60336243
  -OEChem-05072410362D

 50 52  0     1  0  0  0  0  0999 V2000
    4.1701    0.7161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9420    0.4047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5401   -4.0953    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.8080   -4.0953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8080    1.9047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6741   -3.5953    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.9071    2.3386    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.6846    3.3135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3080    4.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3080    4.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7090    2.3386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9315    3.3135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1252    1.7151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8080    0.9047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1613    1.9811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6741    0.4047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2339    0.3647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6104    1.1465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6741   -0.5953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9678   -0.5993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5401   -1.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8080   -1.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5401   -2.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8080   -2.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6741   -2.5953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3219    2.5433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2980    3.7982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1259    3.0445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4460    4.6998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7494    4.3643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8666    4.3643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1701    4.6998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8470    1.7341    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3290    2.3386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4901    3.0445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3181    3.7982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9434    2.5616    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2846    0.2970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8861    0.9873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9910    1.1187    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0173   -1.2173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5850   -0.6579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0770   -0.7853    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2711   -0.7853    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8440   -0.2508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3999   -1.0068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1560   -1.4509    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0770   -2.4053    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2711   -2.4053    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 17  1  0  0  0  0
  2 14  2  0  0  0  0
  3  6  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 14  1  0  0  0  0
  6 26  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 10  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 12  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 12  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 18  1  0  0  0  0
 15 38  1  0  0  0  0
 16 19  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 18  2  0  0  0  0
 17 20  1  0  0  0  0
 18 41  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 21 24  1  0  0  0  0
 21 44  1  0  0  0  0
 22 25  2  0  0  0  0
 22 45  1  0  0  0  0
 23 46  1  0  0  0  0
 23 47  1  0  0  0  0
 23 48  1  0  0  0  0
 24 26  2  0  0  0  0
 24 49  1  0  0  0  0
 25 26  1  0  0  0  0
 25 50  1  0  0  0  0
M  CHG  2   3  -1   6   1
M  END
> <PUBCHEM_COMPOUND_CID>
60336243

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
485

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAASAAAAAwAAAABYAAAAABwAAAHgAEAAAADCzBmAQyxIMQRECJAqVSUwCCCAAkIgAoiAGObMoOJjKEtbuHOSjkxhGY6YeY2aOeCAAAAAAAAAAQAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[2-(5-ethyl-2-furyl)azepan-1-yl]-2-(4-nitrophenyl)ethanone

> <PUBCHEM_IUPAC_CAS_NAME>
1-[2-(5-ethyl-2-furanyl)-1-azepanyl]-2-(4-nitrophenyl)ethanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[2-(5-ethylfuran-2-yl)azepan-1-yl]-2-(4-nitrophenyl)ethanone

> <PUBCHEM_IUPAC_NAME>
1-[2-(5-ethylfuran-2-yl)azepan-1-yl]-2-(4-nitrophenyl)ethanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[2-(5-ethylfuran-2-yl)azepan-1-yl]-2-(4-nitrophenyl)ethanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[2-(5-ethyl-2-furyl)azepan-1-yl]-2-(4-nitrophenyl)ethanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H24N2O4/c1-2-17-11-12-19(26-17)18-6-4-3-5-13-21(18)20(23)14-15-7-9-16(10-8-15)22(24)25/h7-12,18H,2-6,13-14H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
LPZFWUYQLWJNEP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.8

> <PUBCHEM_EXACT_MASS>
356.17360725

> <PUBCHEM_MOLECULAR_FORMULA>
C20H24N2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
356.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1=CC=C(O1)C2CCCCCN2C(=O)CC3=CC=C(C=C3)[N+](=O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1=CC=C(O1)C2CCCCCN2C(=O)CC3=CC=C(C=C3)[N+](=O)[O-]

> <PUBCHEM_CACTVS_TPSA>
79.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
356.17360725

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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  13  8
1  17  8
13  15  8
15  18  8
17  18  8
19  21  8
19  22  8
21  24  8
22  25  8
24  26  8
25  26  8
7  13  3

$$$$