25162540
  -OEChem-05092422542D

 43 44  0     1  0  0  0  0  0999 V2000
    5.4641    4.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320   -2.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8660   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -3.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -4.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -2.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -1.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -4.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -4.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -4.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -3.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -2.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420    1.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220    0.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 22  1  0  0  0  0
  3 15  2  0  0  0  0
  4 16  1  0  0  0  0
  4 18  1  0  0  0  0
  5 18  2  0  0  0  0
  6  9  1  0  0  0  0
  6 15  1  0  0  0  0
  6 37  1  0  0  0  0
  7 19  1  0  0  0  0
  7 22  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8 24  1  0  0  0  0
  9 11  1  0  0  0  0
  9 25  1  0  0  0  0
 10 12  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 13  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 13  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 23  2  0  0  0  0
 21 42  1  0  0  0  0
 22 23  1  0  0  0  0
 23 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
25162540

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
436

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAGAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABgAAAHgIQAAAADT7hliYyiJLIFACoASXyXAaCgCAnByAImKH4btgKJvLBtr3HMQhk1gHY7QeYyAAOAAAAAAAAAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[1-methyl-2-[(2-methylcyclohexyl)amino]-2-oxo-ethyl] 3,6-dichloropyridine-2-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
3,6-dichloro-2-pyridinecarboxylic acid [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 3,6-dichloropyridine-2-carboxylate

> <PUBCHEM_IUPAC_NAME>
[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 3,6-dichloropyridine-2-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[1-[(2-methylcyclohexyl)amino]-1-oxidanylidene-propan-2-yl] 3,6-bis(chloranyl)pyridine-2-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3,6-dichloropicolinic acid [2-keto-1-methyl-2-[(2-methylcyclohexyl)amino]ethyl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H20Cl2N2O3/c1-9-5-3-4-6-12(9)19-15(21)10(2)23-16(22)14-11(17)7-8-13(18)20-14/h7-10,12H,3-6H2,1-2H3,(H,19,21)

> <PUBCHEM_IUPAC_INCHIKEY>
FKHDQJUUJLDAQN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.6

> <PUBCHEM_EXACT_MASS>
358.0850979

> <PUBCHEM_MOLECULAR_FORMULA>
C16H20Cl2N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
359.2

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CCCCC1NC(=O)C(C)OC(=O)C2=C(C=CC(=N2)Cl)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1CCCCC1NC(=O)C(C)OC(=O)C2=C(C=CC(=N2)Cl)Cl

> <PUBCHEM_CACTVS_TPSA>
68.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
358.0850979

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
16  17  3
19  20  8
20  21  8
21  23  8
22  23  8
9  6  3
7  19  8
7  22  8
8  14  3

$$$$