68647616
  -OEChem-05132412552D

 49 51  0     1  0  0  0  0  0999 V2000
    9.4683    5.2235    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8538    7.6541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1409    5.3072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8657    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.4225    0.7593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1318    9.6083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5596    7.3533    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4249    0.8290    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.6096    7.6598    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8684    8.6257    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.8813    6.8652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3001    8.4281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3886    6.7941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8352    8.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6584    7.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6318   10.4744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6199    7.0113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4462    6.0265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5474    5.5881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6714    4.4242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6866    4.5979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1098    3.5254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1073    3.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5506    2.6964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5457    2.5569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9890    1.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9865    1.7278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6277    7.0401    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8730    8.0057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4968    6.3788    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3223    6.4293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9079    8.5504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2810    9.0478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9828    6.3254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8053    6.3350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8302    8.9346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2209    8.3984    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9961    6.9745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2109    7.7760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1688   10.7844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3218   11.0113    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0949   10.1644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.8792    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2406    4.1672    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4540    3.9697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9321    2.7396    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1642    2.5136    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6423    1.2836    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4683    5.2235    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 49  1  0  0  0  0
  2 17  2  0  0  0  0
  3 18  1  0  0  0  0
  3 20  1  0  0  0  0
  4  8  1  0  0  0  0
  5  8  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 16  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 17  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
  9 28  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 10 29  1  0  0  0  0
 11 15  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 15  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 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 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 21  1  0  0  0  0
 19 43  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 44  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 45  1  0  0  0  0
 24 26  2  0  0  0  0
 24 46  1  0  0  0  0
 25 27  2  0  0  0  0
 25 47  1  0  0  0  0
 26 27  1  0  0  0  0
 26 48  1  0  0  0  0
M  CHG  2   4  -1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
68647616

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
529

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAEAAAAAAAAAAAAAAAAASAAAAA8WIAAAAAWAAABwAAAHgAEAAAADCzBmAQyxIMQRECJAqVSUwKCCAAkIgAoiAHObMoOZjKEtb+XOSjkxhGY6YeY3/P+CAAAAAAAAAAQAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(9-methyl-3,9-diazabicyclo[3.3.1]nonan-3-yl)-[5-(4-nitrophenyl)-2-furyl]methanone;hydrochloride

> <PUBCHEM_IUPAC_CAS_NAME>
(9-methyl-3,9-diazabicyclo[3.3.1]nonan-3-yl)-[5-(4-nitrophenyl)-2-furanyl]methanone;hydrochloride

> <PUBCHEM_IUPAC_NAME_MARKUP>
(9-methyl-3,9-diazabicyclo[3.3.1]nonan-3-yl)-[5-(4-nitrophenyl)furan-2-yl]methanone;hydrochloride

> <PUBCHEM_IUPAC_NAME>
(9-methyl-3,9-diazabicyclo[3.3.1]nonan-3-yl)-[5-(4-nitrophenyl)furan-2-yl]methanone;hydrochloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(9-methyl-3,9-diazabicyclo[3.3.1]nonan-3-yl)-[5-(4-nitrophenyl)furan-2-yl]methanone;hydrochloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(9-methyl-3,9-diazabicyclo[3.3.1]nonan-3-yl)-[5-(4-nitrophenyl)-2-furyl]methanone;hydrochloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H21N3O4.ClH/c1-20-15-3-2-4-16(20)12-21(11-15)19(23)18-10-9-17(26-18)13-5-7-14(8-6-13)22(24)25;/h5-10,15-16H,2-4,11-12H2,1H3;1H

> <PUBCHEM_IUPAC_INCHIKEY>
CGZQJKCLSQIUNY-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
391.1298839

> <PUBCHEM_MOLECULAR_FORMULA>
C19H22ClN3O4

> <PUBCHEM_MOLECULAR_WEIGHT>
391.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1C2CCCC1CN(C2)C(=O)C3=CC=C(O3)C4=CC=C(C=C4)[N+](=O)[O-].Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1C2CCCC1CN(C2)C(=O)C3=CC=C(O3)C4=CC=C(C=C4)[N+](=O)[O-].Cl

> <PUBCHEM_CACTVS_TPSA>
82.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
391.1298839

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
10  12  3
18  19  8
19  21  8
20  21  8
22  23  8
22  24  8
23  25  8
24  26  8
25  27  8
26  27  8
3  18  8
3  20  8
9  11  3

$$$$