3238952
  -OEChem-05052419312D

 45 47  0     0  0  0  0  0  0999 V2000
    8.9282   -2.0864    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.5864    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.9641   -4.9524    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9641   -3.2204    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.9136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0570    4.0014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.9136    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.9136    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.0864    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.4136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.4136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.4136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.4136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.5864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.4136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.0864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750    4.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.5864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.5864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660    4.9524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.5864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660    4.9524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -3.5864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -4.0864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.0864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    1.8059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    2.4962    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -0.0614    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -0.0614    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    2.8885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    2.8885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    1.0212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    0.3310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    0.3059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    0.9962    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.7764    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2647    3.8098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -2.2764    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7304    5.4540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0016    5.4540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -3.8964    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -4.7064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 28  1  0  0  0  0
  3 28  1  0  0  0  0
  4 28  1  0  0  0  0
  5 16  2  0  0  0  0
  6 18  1  0  0  0  0
  6 25  1  0  0  0  0
  7 17  2  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 15  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 19  1  0  0  0  0
 10 39  1  0  0  0  0
 11 13  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 14  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  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
 16 18  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 23  1  0  0  0  0
 20 40  1  0  0  0  0
 21 24  2  0  0  0  0
 21 41  1  0  0  0  0
 22 26  1  0  0  0  0
 23 25  2  0  0  0  0
 23 42  1  0  0  0  0
 24 27  1  0  0  0  0
 24 28  1  0  0  0  0
 25 43  1  0  0  0  0
 26 27  2  0  0  0  0
 26 44  1  0  0  0  0
 27 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3238952

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
570

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MYAEAAAAAAAAAAAAAAAAASAAAAA8QAAAAAAAAAABwAAAHwIQAAAADA7hmDYwxIPABECIAq1S0AKCCAAlJwAIiAHObsgOZjLFt7/XOSjk1hHY6YeYlwIOBAAAQAAAABAIAACAAAAAIAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[4-(furan-2-carbonyl)piperazin-1-yl]acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[4-[2-furanyl(oxo)methyl]-1-piperazinyl]acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-chloro-5-(trifluoromethyl)phenyl]-2-[4-(furan-2-carbonyl)piperazin-1-yl]acetamide

> <PUBCHEM_IUPAC_NAME>
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[4-(furan-2-carbonyl)piperazin-1-yl]acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-chloranyl-5-(trifluoromethyl)phenyl]-2-[4-(furan-2-ylcarbonyl)piperazin-1-yl]ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[4-(2-furoyl)piperazino]acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H17ClF3N3O3/c19-13-4-3-12(18(20,21)22)10-14(13)23-16(26)11-24-5-7-25(8-6-24)17(27)15-2-1-9-28-15/h1-4,9-10H,5-8,11H2,(H,23,26)

> <PUBCHEM_IUPAC_INCHIKEY>
OXKNHBBDOIMFFQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3

> <PUBCHEM_EXACT_MASS>
415.0910536

> <PUBCHEM_MOLECULAR_FORMULA>
C18H17ClF3N3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
415.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CN(CCN1CC(=O)NC2=C(C=CC(=C2)C(F)(F)F)Cl)C(=O)C3=CC=CO3

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CN(CCN1CC(=O)NC2=C(C=CC(=C2)C(F)(F)F)Cl)C(=O)C3=CC=CO3

> <PUBCHEM_CACTVS_TPSA>
65.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
415.0910536

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
18  20  8
19  21  8
19  22  8
20  23  8
21  24  8
22  26  8
23  25  8
24  27  8
26  27  8
6  18  8
6  25  8

$$$$