66591390
  -OEChem-05112414252D

 51 52  0     0  0  0  0  0  0999 V2000
    7.1962    2.1830    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.3170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.8170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.3170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.1830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.1830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.3170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    5.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -5.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660   -3.4510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    4.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.4930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    2.2656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    1.5754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    1.5754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    2.2656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    0.7907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    0.1004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    0.1004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    0.7907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    3.4930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860   -0.7344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -1.4246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    4.9930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.6270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    3.3730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    5.8030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -4.2800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -5.1270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -5.3539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8291   -5.4930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6760   -5.7200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030   -4.8730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030   -3.1410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0560   -2.9140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8291   -3.7610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    4.9930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 13  2  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4 19  2  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  6 35  1  0  0  0  0
  7 15  1  0  0  0  0
  7 19  1  0  0  0  0
  7 39  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 12  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 20  2  0  0  0  0
 17 21  1  0  0  0  0
 17 38  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 18 24  1  0  0  0  0
 20 25  1  0  0  0  0
 20 40  1  0  0  0  0
 21 25  2  0  0  0  0
 21 41  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
 23 45  1  0  0  0  0
 23 46  1  0  0  0  0
 23 47  1  0  0  0  0
 24 48  1  0  0  0  0
 24 49  1  0  0  0  0
 24 50  1  0  0  0  0
 25 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
66591390

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
459

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAEAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABAAAAHgIQAAAADG7BkCQyyIPABACIACVSWACCAAAhBwAIiICIZokIYCLB07HcIAhglgDIyAcQAAAAAAAAAAAAABAAAAAAAAAAIAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
tert-butyl N-[2-[4-(2-chloroanilino)-1-piperidyl]-2-oxo-ethyl]carbamate

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-[4-(2-chloroanilino)-1-piperidinyl]-2-oxoethyl]carbamic acid tert-butyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>tert</I>-butyl <I>N</I>-[2-[4-(2-chloroanilino)piperidin-1-yl]-2-oxoethyl]carbamate

> <PUBCHEM_IUPAC_NAME>
tert-butyl N-[2-[4-(2-chloroanilino)piperidin-1-yl]-2-oxoethyl]carbamate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
tert-butyl N-[2-[4-[(2-chlorophenyl)amino]piperidin-1-yl]-2-oxidanylidene-ethyl]carbamate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-[4-(2-chloroanilino)piperidino]-2-keto-ethyl]carbamic acid tert-butyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H26ClN3O3/c1-18(2,3)25-17(24)20-12-16(23)22-10-8-13(9-11-22)21-15-7-5-4-6-14(15)19/h4-7,13,21H,8-12H2,1-3H3,(H,20,24)

> <PUBCHEM_IUPAC_INCHIKEY>
DQJKQFTYUJHQPY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.3

> <PUBCHEM_EXACT_MASS>
367.1662694

> <PUBCHEM_MOLECULAR_FORMULA>
C18H26ClN3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
367.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(C)OC(=O)NCC(=O)N1CCC(CC1)NC2=CC=CC=C2Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(C)OC(=O)NCC(=O)N1CCC(CC1)NC2=CC=CC=C2Cl

> <PUBCHEM_CACTVS_TPSA>
70.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
367.1662694

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
14  16  8
14  17  8
16  20  8
17  21  8
20  25  8
21  25  8

$$$$