25374006
  -OEChem-05072404272D

 59 61  0     0  0  0  0  0  0999 V2000
    7.8301    1.5180    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8301    3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.1160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.1160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.3840    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.6160    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8301    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8301    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8301    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3301    2.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3301    4.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3301    4.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3301    2.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3301    4.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8301    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3301    4.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067    1.7763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082    2.4666    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    2.4666    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    1.7763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082    0.3014    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067    0.9916    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    0.9916    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    0.3014    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9378    3.8606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2475    3.4620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422   -1.1986    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407   -0.5084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0201    4.6530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9127    4.3281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2225    4.7266    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.4260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6401    1.8470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6401    4.6530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4501    3.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.8060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.2360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3301    4.7360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7101    4.1160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3301    3.4960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -2.3060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -3.5791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.4260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -4.6530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 13  1  0  0  0  0
  2 19  1  0  0  0  0
  3 13  2  0  0  0  0
  4 29  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 14  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  6 56  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 11  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 15  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 14 16  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 20  2  0  0  0  0
 16 21  1  0  0  0  0
 17 22  2  0  0  0  0
 18 23  1  0  0  0  0
 18 43  1  0  0  0  0
 19 27  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 25  1  0  0  0  0
 20 46  1  0  0  0  0
 21 26  2  0  0  0  0
 21 47  1  0  0  0  0
 22 24  1  0  0  0  0
 22 48  1  0  0  0  0
 23 24  2  0  0  0  0
 23 49  1  0  0  0  0
 24 50  1  0  0  0  0
 25 28  2  0  0  0  0
 25 51  1  0  0  0  0
 26 28  1  0  0  0  0
 26 52  1  0  0  0  0
 27 53  1  0  0  0  0
 27 54  1  0  0  0  0
 27 55  1  0  0  0  0
 29 30  1  0  0  0  0
 30 57  1  0  0  0  0
 30 58  1  0  0  0  0
 30 59  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
25374006

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
569

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAEAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAAABQAAAHgIQAAAADgrhmCYyyIPABACIAiXSWACCAAAhBwAIiAEIZogIIDLBk5GGIAhklADIyAe8yOCPCAAAAAABAAAQAAAAAAIAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl 1-[(4-acetamidophenyl)methyl]-4-[(2-chlorophenyl)methyl]piperidine-4-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
1-[(4-acetamidophenyl)methyl]-4-[(2-chlorophenyl)methyl]-4-piperidinecarboxylic acid ethyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
ethyl 1-[(4-acetamidophenyl)methyl]-4-[(2-chlorophenyl)methyl]piperidine-4-carboxylate

> <PUBCHEM_IUPAC_NAME>
ethyl 1-[(4-acetamidophenyl)methyl]-4-[(2-chlorophenyl)methyl]piperidine-4-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl 1-[(4-acetamidophenyl)methyl]-4-[(2-chlorophenyl)methyl]piperidine-4-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(4-acetamidobenzyl)-4-(2-chlorobenzyl)isonipecotic acid ethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H29ClN2O3/c1-3-30-23(29)24(16-20-6-4-5-7-22(20)25)12-14-27(15-13-24)17-19-8-10-21(11-9-19)26-18(2)28/h4-11H,3,12-17H2,1-2H3,(H,26,28)

> <PUBCHEM_IUPAC_INCHIKEY>
FZQLEUZGJHKHTP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.1

> <PUBCHEM_EXACT_MASS>
428.1866705

> <PUBCHEM_MOLECULAR_FORMULA>
C24H29ClN2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
428.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)C1(CCN(CC1)CC2=CC=C(C=C2)NC(=O)C)CC3=CC=CC=C3Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)C1(CCN(CC1)CC2=CC=C(C=C2)NC(=O)C)CC3=CC=CC=C3Cl

> <PUBCHEM_CACTVS_TPSA>
58.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
428.1866705

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
15  17  8
15  18  8
16  20  8
16  21  8
17  22  8
18  23  8
20  25  8
21  26  8
22  24  8
23  24  8
25  28  8
26  28  8

$$$$