67034938
  -OEChem-05092407432D

 49 51  0     1  0  0  0  0  0999 V2000
    4.5981    4.6550    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -4.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.3450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.8450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.6550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.3450    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320   -1.8450    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4641   -1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.1550    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4641    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -1.9527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -1.2624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -2.7373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -3.4276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -0.4276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    0.2627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -3.8200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -3.8200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    1.0473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    1.7376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    2.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    2.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1760   -0.8081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5560   -1.8819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    1.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -4.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    4.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    5.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 16  2  0  0  0  0
  3 19  1  0  0  0  0
  3 45  1  0  0  0  0
  4 19  2  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  5 16  1  0  0  0  0
  6 10  1  0  0  0  0
  6 13  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 44  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 18  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 13  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 15  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 36  1  0  0  0  0
 15 17  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 46  1  0  0  0  0
 22 24  2  0  0  0  0
 22 47  1  0  0  0  0
 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
 24 48  1  0  0  0  0
 25 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67034938

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
504

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAEAAAAAAAAAAAAAAAAAAAAAAA8WIAAAAAAAAABAAAAHgIQCAAADSrBkCQyyIPAAgCIACVSWACCAAAhBwAIiIGIZogIYDLBk7GUIAhglgDIyAcYAQAKAAAAAAIAAAAAAAAABAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[3-(3-chloroanilino)-2-oxo-1-piperidyl]-4-methyl-piperidine-1-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
3-[3-(3-chloroanilino)-2-oxo-1-piperidinyl]-4-methyl-1-piperidinecarboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-[3-(3-chloroanilino)-2-oxopiperidin-1-yl]-4-methylpiperidine-1-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
3-[3-(3-chloroanilino)-2-oxopiperidin-1-yl]-4-methylpiperidine-1-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[3-[(3-chlorophenyl)amino]-2-oxidanylidene-piperidin-1-yl]-4-methyl-piperidine-1-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[3-(3-chloroanilino)-2-keto-piperidino]-4-methyl-piperidine-1-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H24ClN3O3/c1-12-7-9-21(18(24)25)11-16(12)22-8-3-6-15(17(22)23)20-14-5-2-4-13(19)10-14/h2,4-5,10,12,15-16,20H,3,6-9,11H2,1H3,(H,24,25)

> <PUBCHEM_IUPAC_INCHIKEY>
HBZMSZRQPLJJFU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.2

> <PUBCHEM_EXACT_MASS>
365.1506193

> <PUBCHEM_MOLECULAR_FORMULA>
C18H24ClN3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
365.9

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

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

> <PUBCHEM_CACTVS_TPSA>
72.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
365.1506193

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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  21  8
20  22  8
21  23  8
22  24  8
23  25  8
24  25  8
8  5  3
14  7  3
9  18  3

$$$$