20866013
  -OEChem-05082423482D

 53 56  0     0  0  0  0  0  0999 V2000
    4.6660    2.0121    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.5320    0.4712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1923   -2.0121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6718    1.9746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0641   -0.5154    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.9879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8000    0.4779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7961   -0.5221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9359    0.9812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9282   -1.0188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0680    0.4846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962   -1.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    1.0467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6679    0.9746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -1.0226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3321   -0.5087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4260   -1.0226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3321    0.5329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4260    1.0467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4000    0.9679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2641    0.4645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3357    0.1658    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0059   -1.1055    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4071   -0.4168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3363    1.4546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5392    1.4577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5278   -1.4922    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3249   -1.4952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8582    1.0680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4570    0.3793    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7909    1.1166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3891    0.4268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3107    1.5165    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5124    1.5258    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3891   -0.4027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7909   -1.0924    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5124   -1.5016    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3107   -1.4924    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4188   -1.6426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8678    0.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4188    1.6667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8003    1.4413    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0033    1.4444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9520   -0.0712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7998    0.1525    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5761    1.0003    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 15  1  0  0  0  0
  2 27  1  0  0  0  0
  3 13  2  0  0  0  0
  4 15  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 13  1  0  0  0  0
  6 19  2  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  7 29  1  0  0  0  0
  8 10  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 11  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 14  1  0  0  0  0
 12 16  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 20  1  0  0  0  0
 14 17  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 16 18  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 19  1  0  0  0  0
 17 23  2  0  0  0  0
 18 19  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 20 24  2  0  0  0  0
 20 25  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 21 26  1  0  0  0  0
 22 24  1  0  0  0  0
 24 46  1  0  0  0  0
 25 26  2  0  0  0  0
 25 47  1  0  0  0  0
 26 48  1  0  0  0  0
 27 28  1  0  0  0  0
 27 49  1  0  0  0  0
 27 50  1  0  0  0  0
 28 51  1  0  0  0  0
 28 52  1  0  0  0  0
 28 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
20866013

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
578

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAEAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAACx8AAAHgIAAAAADQrhniYyyPMIFACoAyXyXACCgCAlBiAImCE4ZtgIIPLBl5GGIQhkhgDIyYc8iMCOQAAAQAACAACAAACAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl 1-(9-chloro-5,6,7,8-tetrahydroacridine-3-carbonyl)piperidine-4-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
1-[(9-chloro-5,6,7,8-tetrahydroacridin-3-yl)-oxomethyl]-4-piperidinecarboxylic acid ethyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
ethyl 1-(9-chloro-5,6,7,8-tetrahydroacridine-3-carbonyl)piperidine-4-carboxylate

> <PUBCHEM_IUPAC_NAME>
ethyl 1-(9-chloro-5,6,7,8-tetrahydroacridine-3-carbonyl)piperidine-4-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl 1-[(9-chloranyl-5,6,7,8-tetrahydroacridin-3-yl)carbonyl]piperidine-4-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(9-chloro-5,6,7,8-tetrahydroacridine-3-carbonyl)isonipecotic acid ethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H25ClN2O3/c1-2-28-22(27)14-9-11-25(12-10-14)21(26)15-7-8-17-19(13-15)24-18-6-4-3-5-16(18)20(17)23/h7-8,13-14H,2-6,9-12H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
QRNHTKUTCDHEHP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.2

> <PUBCHEM_EXACT_MASS>
400.1553704

> <PUBCHEM_MOLECULAR_FORMULA>
C22H25ClN2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
400.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)C1CCN(CC1)C(=O)C2=CC3=C(C=C2)C(=C4CCCCC4=N3)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)C1CCN(CC1)C(=O)C2=CC3=C(C=C2)C(=C4CCCCC4=N3)Cl

> <PUBCHEM_CACTVS_TPSA>
59.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
400.1553704

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
17  19  8
17  23  8
20  24  8
20  25  8
21  22  8
21  23  8
21  26  8
22  24  8
25  26  8
6  19  8
6  22  8

$$$$