6602529
  -OEChem-05112415522D

 61 63  0     1  0  0  0  0  0999 V2000
   12.9247    5.5189    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.6194    7.5933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6998    1.6366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5223    2.8810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6194    5.8613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1074    3.2642    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1194    8.4593    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3560    4.8787    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.0972    3.9127    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3228    4.5675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8762    3.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0471    3.6063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7876    4.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3689    3.1181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1460    3.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1194    6.7273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6194    7.5933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9338    2.2794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9941    1.9374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6194    9.3254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2280    2.5802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8204    0.9526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1194   10.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6194    9.3254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2884    2.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8807    0.6106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1147    1.2534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6194   11.0574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1194   10.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6194   11.0574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5826    2.5389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3605    4.2587    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1152    3.2930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3177    5.1875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7084    4.6513    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4703    2.5784    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2928    2.5879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5937    4.0291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3955    4.8033    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7686    5.3007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9843    2.6317    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8098    2.6822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4837    3.2274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6984    4.0289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6444    7.1258    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6444    6.3288    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6325    3.6628    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4994    8.4593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3357    3.1908    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2954    0.5541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4994   10.1914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9294    8.7884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7731    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5321    1.0413    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3094   11.5944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7394   10.1914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9294   11.5944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3706    3.1216    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7947    1.9563    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9247    5.5189    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 61  1  0  0  0  0
  2 17  2  0  0  0  0
  3 18  2  0  0  0  0
  4 25  1  0  0  0  0
  4 31  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 16  1  0  0  0  0
  6 12  1  0  0  0  0
  6 18  1  0  0  0  0
  6 47  1  0  0  0  0
  7 17  1  0  0  0  0
  7 20  1  0  0  0  0
  7 48  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 32  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 33  1  0  0  0  0
 10 12  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 12  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 15  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 15  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 17  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 18 19  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 23  2  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 49  1  0  0  0  0
 22 26  2  0  0  0  0
 22 50  1  0  0  0  0
 23 28  1  0  0  0  0
 23 51  1  0  0  0  0
 24 29  2  0  0  0  0
 24 52  1  0  0  0  0
 25 27  2  0  0  0  0
 26 27  1  0  0  0  0
 26 53  1  0  0  0  0
 27 54  1  0  0  0  0
 28 30  2  0  0  0  0
 28 55  1  0  0  0  0
 29 30  1  0  0  0  0
 29 56  1  0  0  0  0
 30 57  1  0  0  0  0
 31 58  1  0  0  0  0
 31 59  1  0  0  0  0
 31 60  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6602529

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
578

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAEAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAYAAABQAAAHgAQAAAADCzBmAYyxoPABACIAiVSUACCCAAlIgAIiIGObMgMZjLE9buUMShk1hHI6Ye6yJCOAAABAAAAAAAAAAIAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[9-(2-anilino-2-oxo-ethyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-methoxy-benzamide;hydrochloride

> <PUBCHEM_IUPAC_CAS_NAME>
N-[9-(2-anilino-2-oxoethyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-methoxybenzamide;hydrochloride

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[9-(2-anilino-2-oxoethyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-methoxybenzamide;hydrochloride

> <PUBCHEM_IUPAC_NAME>
N-[9-(2-anilino-2-oxoethyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-methoxybenzamide;hydrochloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-methoxy-N-[9-(2-oxidanylidene-2-phenylazanyl-ethyl)-9-azabicyclo[3.3.1]nonan-3-yl]benzamide;hydrochloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[9-(2-anilino-2-keto-ethyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-methoxy-benzamide;hydrochloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H29N3O3.ClH/c1-30-22-12-5-7-17(13-22)24(29)26-19-14-20-10-6-11-21(15-19)27(20)16-23(28)25-18-8-3-2-4-9-18;/h2-5,7-9,12-13,19-21H,6,10-11,14-16H2,1H3,(H,25,28)(H,26,29);1H

> <PUBCHEM_IUPAC_INCHIKEY>
GKXDMFIXVDWJCS-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
443.1975695

> <PUBCHEM_MOLECULAR_FORMULA>
C24H30ClN3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
444.0

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=CC(=C1)C(=O)NC2CC3CCCC(C2)N3CC(=O)NC4=CC=CC=C4.Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=CC(=C1)C(=O)NC2CC3CCCC(C2)N3CC(=O)NC4=CC=CC=C4.Cl

> <PUBCHEM_CACTVS_TPSA>
70.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
443.1975695

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
19  21  8
19  22  8
20  23  8
20  24  8
21  25  8
22  26  8
23  28  8
24  29  8
25  27  8
26  27  8
28  30  8
29  30  8
8  13  3
9  14  3

$$$$