68597459
  -OEChem-04232415272D

 46 48  0     0  0  0  0  0  0999 V2000
   10.0997    5.2179    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.2597    5.7967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4590    4.7387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6488    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.6059    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8217    9.0971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3419    7.2655    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9903    0.7880    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.5629    8.1312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5851    9.9458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9619    7.6224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4512   10.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2207    8.5883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7885    8.7860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5129    7.8247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3768    6.2662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5288    5.7362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6016    6.1108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4887    4.4967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9588    5.3448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1141    3.5696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7298    2.7816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1238    3.4304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3551    1.8544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7492    2.5032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3649    1.7152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6457    7.5168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2804   10.4857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0422    9.6463    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7669    7.0338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5558    7.4446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0328   10.6603    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1879   11.0071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8146    8.4105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4156    9.1769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7834    9.4060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1742    8.8698    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9380    8.0570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2218    7.2773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4516    6.7124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3403    5.3880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3437    2.8678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7421    3.9190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7368    1.3658    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1352    2.4169    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0997    5.2179    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 46  1  0  0  0  0
  2 16  2  0  0  0  0
  3 17  1  0  0  0  0
  3 19  1  0  0  0  0
  4  8  1  0  0  0  0
  5  8  2  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 13  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 15  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 20  1  0  0  0  0
 18 40  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 41  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 42  1  0  0  0  0
 23 25  2  0  0  0  0
 23 43  1  0  0  0  0
 24 26  2  0  0  0  0
 24 44  1  0  0  0  0
 25 26  1  0  0  0  0
 25 45  1  0  0  0  0
M  CHG  2   4  -1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
68597459

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
507

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAEAAAAAAAAAAAAAAAAASAAAAA8QAAABYsAAAABwAAAHgAEAAAADCzBmAQwxIMQRECJAqVSUwKCCAAkIgAoiAHObMoOZjKE9b+XOSjkxhGY6YeY3/P+CAAAAAAAAAAQAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1,4-diazabicyclo[3.2.2]nonan-4-yl-[5-(4-nitrophenyl)-2-furyl]methanone;hydrochloride

> <PUBCHEM_IUPAC_CAS_NAME>
1,4-diazabicyclo[3.2.2]nonan-4-yl-[5-(4-nitrophenyl)-2-furanyl]methanone;hydrochloride

> <PUBCHEM_IUPAC_NAME_MARKUP>
1,4-diazabicyclo[3.2.2]nonan-4-yl-[5-(4-nitrophenyl)furan-2-yl]methanone;hydrochloride

> <PUBCHEM_IUPAC_NAME>
1,4-diazabicyclo[3.2.2]nonan-4-yl-[5-(4-nitrophenyl)furan-2-yl]methanone;hydrochloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1,4-diazabicyclo[3.2.2]nonan-4-yl-[5-(4-nitrophenyl)furan-2-yl]methanone;hydrochloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1,4-diazabicyclo[3.2.2]nonan-4-yl-[5-(4-nitrophenyl)-2-furyl]methanone;hydrochloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H19N3O4.ClH/c22-18(20-12-11-19-9-7-14(20)8-10-19)17-6-5-16(25-17)13-1-3-15(4-2-13)21(23)24;/h1-6,14H,7-12H2;1H

> <PUBCHEM_IUPAC_INCHIKEY>
HHXACMWNTUGDQE-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
377.1142338

> <PUBCHEM_MOLECULAR_FORMULA>
C18H20ClN3O4

> <PUBCHEM_MOLECULAR_WEIGHT>
377.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CN2CCC1N(CC2)C(=O)C3=CC=C(O3)C4=CC=C(C=C4)[N+](=O)[O-].Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CN2CCC1N(CC2)C(=O)C3=CC=C(O3)C4=CC=C(C=C4)[N+](=O)[O-].Cl

> <PUBCHEM_CACTVS_TPSA>
82.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
377.1142338

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
17  18  8
18  20  8
19  20  8
21  22  8
21  23  8
22  24  8
23  25  8
24  26  8
25  26  8
3  17  8
3  19  8

$$$$