24980627
  -OEChem-05072422262D

 56 58  0     0  0  0  0  0  0999 V2000
    7.1962    6.7500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    8.2500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -7.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    6.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.2500    0.0000 C   0  0  0  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
    2.0000   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -6.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -6.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -6.7500    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
    2.0000   -8.2500    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
    5.4641    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    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
    5.4641    5.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    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
    6.3301    7.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -3.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -3.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -3.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -3.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -2.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -1.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -1.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -2.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -0.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -0.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -6.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -6.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -7.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -8.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -8.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    3.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    5.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    5.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    7.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 32  1  0  0  0  0
  2 32  1  0  0  0  0
  3 15  2  0  0  0  0
  4 18  1  0  0  0  0
  4 22  1  0  0  0  0
  5 21  1  0  0  0  0
  5 23  1  0  0  0  0
  6 22  2  0  0  0  0
  7 29  1  0  0  0  0
  7 32  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 15  1  0  0  0  0
 10 12  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 13  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 41  1  0  0  0  0
 17 20  2  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 21  2  0  0  0  0
 19 45  1  0  0  0  0
 20 21  1  0  0  0  0
 20 46  1  0  0  0  0
 22 24  1  0  0  0  0
 23 47  1  0  0  0  0
 23 48  1  0  0  0  0
 23 49  1  0  0  0  0
 24 25  2  0  0  0  0
 24 50  1  0  0  0  0
 25 26  1  0  0  0  0
 25 51  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 30  1  0  0  0  0
 27 52  1  0  0  0  0
 28 31  2  0  0  0  0
 28 53  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 30 54  1  0  0  0  0
 31 55  1  0  0  0  0
 32 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24980627

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
624

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OYAAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAAABQAAAHwAAAAAADAzhmBYyzoMABACIAiXSWAKCCAAhIgAIiABObMgOZiLEsZ+XMChkxhHY6YewwAAOIEAAAAAAAABAgAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxo-ethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate

> <PUBCHEM_IUPAC_CAS_NAME>
(E)-3-[4-(difluoromethoxy)phenyl]-2-propenoic acid [2-[4-(4-methoxyphenyl)-1-piperazinyl]-2-oxoethyl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] (<I>E</I>)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate

> <PUBCHEM_IUPAC_NAME>
[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxidanylidene-ethyl] (E)-3-[4-[bis(fluoranyl)methoxy]phenyl]prop-2-enoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-3-[4-(difluoromethoxy)phenyl]acrylic acid [2-keto-2-[4-(4-methoxyphenyl)piperazino]ethyl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H24F2N2O5/c1-30-19-9-5-18(6-10-19)26-12-14-27(15-13-26)21(28)16-31-22(29)11-4-17-2-7-20(8-3-17)32-23(24)25/h2-11,23H,12-16H2,1H3/b11-4+

> <PUBCHEM_IUPAC_INCHIKEY>
ONZWRILSNZPVAN-NYYWCZLTSA-N

> <PUBCHEM_XLOGP3_AA>
4.2

> <PUBCHEM_EXACT_MASS>
446.16532819

> <PUBCHEM_MOLECULAR_FORMULA>
C23H24F2N2O5

> <PUBCHEM_MOLECULAR_WEIGHT>
446.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=C(C=C1)N2CCN(CC2)C(=O)COC(=O)C=CC3=CC=C(C=C3)OC(F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=C(C=C1)N2CCN(CC2)C(=O)COC(=O)/C=C/C3=CC=C(C=C3)OC(F)F

> <PUBCHEM_CACTVS_TPSA>
68.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
446.16532819

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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>
14  16  8
14  17  8
16  19  8
17  20  8
19  21  8
20  21  8
26  27  8
26  28  8
27  30  8
28  31  8
29  30  8
29  31  8

$$$$