56377729
  -OEChem-04262413362D

 53 54  0     1  0  0  0  0  0999 V2000
    2.0000   -0.7500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.7500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.2500    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    8.9282    2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3301    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.2500    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
    5.4641    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.7500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.2500    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
    3.7320   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316    1.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287    1.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067    3.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082    3.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287    4.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316    4.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    3.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    3.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636    1.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607    1.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420    2.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220    1.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0588    2.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2617    2.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1278    1.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9248    1.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7023    1.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0823    2.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 26  1  0  0  0  0
  3 16  2  0  0  0  0
  4 17  2  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  5 14  1  0  0  0  0
  6 13  1  0  0  0  0
  6 17  1  0  0  0  0
  6 42  1  0  0  0  0
  7 16  1  0  0  0  0
  7 19  1  0  0  0  0
  7 43  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 11  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 12  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 17 18  1  0  0  0  0
 18 20  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 22  2  0  0  0  0
 19 23  1  0  0  0  0
 20 21  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  2  0  0  0  0
 23 51  1  0  0  0  0
 24 26  2  0  0  0  0
 24 52  1  0  0  0  0
 25 26  1  0  0  0  0
 25 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56377729

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
480

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MQAEAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABAAAAHwIQAAAADSrBkCwywIPAAACIACVSUACCAAAhBwAIiIGIZogIYDLB07HUIAhglgDIyAcQAAAMAAAAAAAAABAAAAAAAAAAIAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[[1-[2-(2-chloro-4-fluoro-anilino)-1-methyl-2-oxo-ethyl]-3-piperidyl]methyl]butanamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[[1-[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl]-3-piperidinyl]methyl]butanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[[1-[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl]piperidin-3-yl]methyl]butanamide

> <PUBCHEM_IUPAC_NAME>
N-[[1-[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl]piperidin-3-yl]methyl]butanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[[1-[1-[(2-chloranyl-4-fluoranyl-phenyl)amino]-1-oxidanylidene-propan-2-yl]piperidin-3-yl]methyl]butanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[[1-[2-(2-chloro-4-fluoro-anilino)-2-keto-1-methyl-ethyl]-3-piperidyl]methyl]butyramide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H27ClFN3O2/c1-3-5-18(25)22-11-14-6-4-9-24(12-14)13(2)19(26)23-17-8-7-15(21)10-16(17)20/h7-8,10,13-14H,3-6,9,11-12H2,1-2H3,(H,22,25)(H,23,26)

> <PUBCHEM_IUPAC_INCHIKEY>
JAWWJPMOOVILBM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.2

> <PUBCHEM_EXACT_MASS>
383.1775830

> <PUBCHEM_MOLECULAR_FORMULA>
C19H27ClFN3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
383.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCC(=O)NCC1CCCN(C1)C(C)C(=O)NC2=C(C=C(C=C2)F)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCC(=O)NCC1CCCN(C1)C(C)C(=O)NC2=C(C=C(C=C2)F)Cl

> <PUBCHEM_CACTVS_TPSA>
61.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
383.1775830

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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  15  3
19  22  8
19  23  8
22  24  8
23  25  8
24  26  8
25  26  8
8  13  3

$$$$