67986288
  -OEChem-05102406102D

 61 63  0     1  0  0  0  0  0999 V2000
    4.5981    5.1830    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.1830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.8170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.3170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.1830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.3170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.1830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.8170    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7320   -1.3170    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4641   -1.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.6830    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4641    1.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -4.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -4.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6962   -5.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6962   -3.4510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    5.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.5070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.6970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -1.4246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -0.7344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -2.2093    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -2.8996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -3.2919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -3.2919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    0.1004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    0.7907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.3030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    1.5754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    2.2656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1760   -0.2801    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.5070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5560   -1.3539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    2.6580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    2.6580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    1.8730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7522   -5.3539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -5.1270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3722   -4.2800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1592   -4.8730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3862   -5.7200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2331   -5.4930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2331   -3.7610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0062   -2.9140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1592   -3.1410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.3730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    3.3730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    4.9930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    5.8030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2 16  2  0  0  0  0
  3 19  1  0  0  0  0
  3 21  1  0  0  0  0
  4 19  2  0  0  0  0
  8  5  1  1  0  0  0
  5 13  1  0  0  0  0
  5 16  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  6 19  1  0  0  0  0
  7 14  1  0  0  0  0
  7 20  1  0  0  0  0
  7 48  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 30  1  0  0  0  0
  9 11  1  0  0  0  0
  9 17  1  6  0  0  0
  9 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 12  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 15  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 16  1  0  0  0  0
 14 18  1  0  0  0  0
 14 40  1  0  0  0  0
 15 18  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 20 25  2  0  0  0  0
 20 26  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 49  1  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
 23 52  1  0  0  0  0
 23 53  1  0  0  0  0
 23 54  1  0  0  0  0
 24 55  1  0  0  0  0
 24 56  1  0  0  0  0
 24 57  1  0  0  0  0
 25 27  1  0  0  0  0
 25 58  1  0  0  0  0
 26 28  2  0  0  0  0
 26 59  1  0  0  0  0
 27 29  2  0  0  0  0
 28 29  1  0  0  0  0
 28 60  1  0  0  0  0
 29 61  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67986288

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
594

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7MAAEAAAAAAAAAAAAAAAAAAAAAAA8WIAAAAAAAAABAAAAHgIQAAAADW7BkCQyyIPABACIACVSWACCAAAhBwAIiIGIZogIYDLBk7GcIAhglgDIyAcYAQAKAAAAAAIAAAAAAAAABAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
tert-butyl (3R,4S)-3-[3-(3-chloroanilino)-2-oxo-1-piperidyl]-4-methyl-piperidine-1-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
(3R,4S)-3-[3-(3-chloroanilino)-2-oxo-1-piperidinyl]-4-methyl-1-piperidinecarboxylic acid tert-butyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>tert</I>-butyl (3<I>R</I>,4<I>S</I>)-3-[3-(3-chloroanilino)-2-oxopiperidin-1-yl]-4-methylpiperidine-1-carboxylate

> <PUBCHEM_IUPAC_NAME>
tert-butyl (3R,4S)-3-[3-(3-chloroanilino)-2-oxopiperidin-1-yl]-4-methylpiperidine-1-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
tert-butyl (3R,4S)-3-[3-[(3-chlorophenyl)amino]-2-oxidanylidene-piperidin-1-yl]-4-methyl-piperidine-1-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3R,4S)-3-[3-(3-chloroanilino)-2-keto-piperidino]-4-methyl-piperidine-1-carboxylic acid tert-butyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H32ClN3O3/c1-15-10-12-25(21(28)29-22(2,3)4)14-19(15)26-11-6-9-18(20(26)27)24-17-8-5-7-16(23)13-17/h5,7-8,13,15,18-19,24H,6,9-12,14H2,1-4H3/t15-,18?,19-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
ATQJEGZFNIMOEB-GZMMRYBBSA-N

> <PUBCHEM_XLOGP3_AA>
4.5

> <PUBCHEM_EXACT_MASS>
421.2132196

> <PUBCHEM_MOLECULAR_FORMULA>
C22H32ClN3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
422.0

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CCN(CC1N2CCCC(C2=O)NC3=CC(=CC=C3)Cl)C(=O)OC(C)(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H]1CCN(C[C@@H]1N2CCCC(C2=O)NC3=CC(=CC=C3)Cl)C(=O)OC(C)(C)C

> <PUBCHEM_CACTVS_TPSA>
61.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
421.2132196

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
20  25  8
20  26  8
25  27  8
26  28  8
27  29  8
28  29  8
8  5  5
14  7  3
9  17  6

$$$$