46947860
  -OEChem-05112423032D

 53 54  0     0  0  0  0  0  0999 V2000
    2.0000   -3.7500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9641   -1.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9641    0.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    5.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    2.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    2.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067    2.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082    2.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    1.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    0.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082    0.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067    1.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4272   -1.9260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2741   -2.1530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5010   -1.3060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5010    0.4260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6541    0.6530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4272   -0.1940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9841    5.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5856    5.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3722    5.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    6.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7522    6.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -5.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -5.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -6.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 16  1  0  0  0  0
  2 20  1  0  0  0  0
  3 15  2  0  0  0  0
  4 16  2  0  0  0  0
  5 19  2  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 15  1  0  0  0  0
  7 14  1  0  0  0  0
  7 19  1  0  0  0  0
  7 43  1  0  0  0  0
  8 19  1  0  0  0  0
  8 22  1  0  0  0  0
  8 46  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 16  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 13  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 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 20 21  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 24 26  1  0  0  0  0
 24 50  1  0  0  0  0
 25 27  1  0  0  0  0
 25 51  1  0  0  0  0
 26 27  2  0  0  0  0
 26 52  1  0  0  0  0
 27 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46947860

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
547

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAEAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABAAAAHgIQAAAADYrhkCYzyIPABACIACXSWACCAAAhBwAIiAGIZoiIYDLBk7HWIAhslgLIyCc0AAAKAAAAAAAAABAAAAAAAAAAIAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
1-[2-[[(2-chloroanilino)-oxomethyl]amino]-2-methyl-1-oxopropyl]-4-piperidinecarboxylic acid ethyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
ethyl 1-[2-[(2-chlorophenyl)carbamoylamino]-2-methylpropanoyl]piperidine-4-carboxylate

> <PUBCHEM_IUPAC_NAME>
ethyl 1-[2-[(2-chlorophenyl)carbamoylamino]-2-methylpropanoyl]piperidine-4-carboxylate

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[2-[(2-chlorophenyl)carbamoylamino]-2-methyl-propanoyl]isonipecotic acid ethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H26ClN3O4/c1-4-27-16(24)13-9-11-23(12-10-13)17(25)19(2,3)22-18(26)21-15-8-6-5-7-14(15)20/h5-8,13H,4,9-12H2,1-3H3,(H2,21,22,26)

> <PUBCHEM_IUPAC_INCHIKEY>
OYUKTDHJKYJEGC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.4

> <PUBCHEM_EXACT_MASS>
395.1611840

> <PUBCHEM_MOLECULAR_FORMULA>
C19H26ClN3O4

> <PUBCHEM_MOLECULAR_WEIGHT>
395.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)C1CCN(CC1)C(=O)C(C)(C)NC(=O)NC2=CC=CC=C2Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)C1CCN(CC1)C(=O)C(C)(C)NC(=O)NC2=CC=CC=C2Cl

> <PUBCHEM_CACTVS_TPSA>
87.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
395.1611840

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
22  23  8
22  24  8
23  25  8
24  26  8
25  27  8
26  27  8

$$$$