6874408
  -OEChem-05132415302D

 47 49  0     0  0  0  0  0  0999 V2000
    3.7320   -2.6739    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.6739    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.8261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3871    3.9139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.6739    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.8261    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.8261    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0052    3.9139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6962    4.8649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6962    4.8649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1084    5.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.3639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860   -0.5913    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -1.2816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407   -1.2816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422   -0.5913    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -2.0663    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860   -2.7565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422   -2.7565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407   -2.0663    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -4.2565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -3.5663    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.5161    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -5.4839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -3.8639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -6.2939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.0161    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5948    3.7223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0606    5.3665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6100    6.0384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7439    6.1755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6068    5.3095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 20  1  0  0  0  0
  3 14  2  0  0  0  0
  4 22  1  0  0  0  0
  4 24  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 38  1  0  0  0  0
  7 21  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 27  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  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 15  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 17 39  1  0  0  0  0
 18 20  2  0  0  0  0
 18 40  1  0  0  0  0
 19 20  1  0  0  0  0
 19 41  1  0  0  0  0
 21 22  1  0  0  0  0
 21 42  1  0  0  0  0
 22 23  2  0  0  0  0
 23 25  1  0  0  0  0
 23 43  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 44  1  0  0  0  0
 26 45  1  0  0  0  0
 26 46  1  0  0  0  0
 26 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6874408

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
499

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MQAEAAAAAAAAAAAAAAAAASAAAAA8QAAAAAAAAAABwAAAHwIYAAAADQbBmCwyBINiBECoArFzEASSCAAkJQAaiAEuDtgMJrKFtxuGOSjk2BGIqYecgAAOAAAAAAABAAAAAAAAAAIAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[(2-chloro-4-fluoro-phenyl)methyl]-N-[(E)-(5-methyl-2-furyl)methyleneamino]piperidine-4-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
1-[(2-chloro-4-fluorophenyl)methyl]-N-[(E)-(5-methyl-2-furanyl)methylideneamino]-4-piperidinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[(2-chloro-4-fluorophenyl)methyl]-<I>N</I>-[(<I>E</I>)-(5-methylfuran-2-yl)methylideneamino]piperidine-4-carboxamide

> <PUBCHEM_IUPAC_NAME>
1-[(2-chloro-4-fluorophenyl)methyl]-N-[(E)-(5-methylfuran-2-yl)methylideneamino]piperidine-4-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[(2-chloranyl-4-fluoranyl-phenyl)methyl]-N-[(E)-(5-methylfuran-2-yl)methylideneamino]piperidine-4-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(2-chloro-4-fluoro-benzyl)-N-[(E)-(5-methyl-2-furyl)methyleneamino]isonipecotamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H21ClFN3O2/c1-13-2-5-17(26-13)11-22-23-19(25)14-6-8-24(9-7-14)12-15-3-4-16(21)10-18(15)20/h2-5,10-11,14H,6-9,12H2,1H3,(H,23,25)/b22-11+

> <PUBCHEM_IUPAC_INCHIKEY>
ZDJNLONJNBZNOA-SSDVNMTOSA-N

> <PUBCHEM_XLOGP3_AA>
3.7

> <PUBCHEM_EXACT_MASS>
377.1306328

> <PUBCHEM_MOLECULAR_FORMULA>
C19H21ClFN3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
377.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=C(O1)C=NNC(=O)C2CCN(CC2)CC3=C(C=C(C=C3)F)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(O1)/C=N/NC(=O)C2CCN(CC2)CC3=C(C=C(C=C3)F)Cl

> <PUBCHEM_CACTVS_TPSA>
57.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
377.1306328

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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>
15  16  8
15  17  8
16  18  8
17  19  8
18  20  8
19  20  8
22  23  8
23  25  8
24  25  8
4  22  8
4  24  8

$$$$