55617965
  -OEChem-05082406272D

 60 62  0     0  0  0  0  0  0999 V2000
    5.4641    0.8988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -4.1012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.8988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8988    6.3933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.6012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.6012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.3988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -5.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -6.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    3.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    4.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    5.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7078    4.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3769    5.7352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8769    6.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067   -1.2089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082   -0.5186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -0.5186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535   -1.2089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082   -2.6838    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067   -1.9936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535   -1.9936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -2.6838    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082    0.3162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067    1.0064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9841    2.4814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5856    1.7911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.9812    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.9812    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -5.4112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -3.7912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -6.2212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -6.6012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -7.2212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -6.6012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -4.5643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.7912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -5.6382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    2.0888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    3.5888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3913    5.2088    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8367    4.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9935    5.6704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1291    7.1676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 13  2  0  0  0  0
  3 25  2  0  0  0  0
  4 28  1  0  0  0  0
  4 31  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  7 16  1  0  0  0  0
  7 25  1  0  0  0  0
  7 55  1  0  0  0  0
  8 10  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 11  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 18  1  0  0  0  0
 17 21  2  0  0  0  0
 17 22  1  0  0  0  0
 18 23  1  0  0  0  0
 18 24  1  0  0  0  0
 18 44  1  0  0  0  0
 19 21  1  0  0  0  0
 19 45  1  0  0  0  0
 20 22  2  0  0  0  0
 20 46  1  0  0  0  0
 21 47  1  0  0  0  0
 22 48  1  0  0  0  0
 23 49  1  0  0  0  0
 23 50  1  0  0  0  0
 23 51  1  0  0  0  0
 24 52  1  0  0  0  0
 24 53  1  0  0  0  0
 24 54  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 56  1  0  0  0  0
 27 28  1  0  0  0  0
 27 57  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 58  1  0  0  0  0
 30 31  2  0  0  0  0
 30 59  1  0  0  0  0
 31 60  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
55617965

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
647

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAASAAAAA8QAAAAAAAAAABwAAAHgAQAAAADQThmAYyBIPABECIAqlSkACCCAAkIAAIiIEODMgMZjqE9RuWOSjk1hGIqYeYiMCOwAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(E)-3-(2-furyl)-N-[3-[4-(4-isopropylbenzoyl)piperazin-1-yl]-3-oxo-propyl]prop-2-enamide

> <PUBCHEM_IUPAC_CAS_NAME>
(E)-3-(2-furanyl)-N-[3-oxo-3-[4-[oxo-(4-propan-2-ylphenyl)methyl]-1-piperazinyl]propyl]-2-propenamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>E</I>)-3-(furan-2-yl)-<I>N</I>-[3-oxo-3-[4-(4-propan-2-ylbenzoyl)piperazin-1-yl]propyl]prop-2-enamide

> <PUBCHEM_IUPAC_NAME>
(E)-3-(furan-2-yl)-N-[3-oxo-3-[4-(4-propan-2-ylbenzoyl)piperazin-1-yl]propyl]prop-2-enamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(E)-3-(furan-2-yl)-N-[3-oxidanylidene-3-[4-(4-propan-2-ylphenyl)carbonylpiperazin-1-yl]propyl]prop-2-enamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-N-[3-(4-cumoylpiperazino)-3-keto-propyl]-3-(2-furyl)acrylamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H29N3O4/c1-18(2)19-5-7-20(8-6-19)24(30)27-15-13-26(14-16-27)23(29)11-12-25-22(28)10-9-21-4-3-17-31-21/h3-10,17-18H,11-16H2,1-2H3,(H,25,28)/b10-9+

> <PUBCHEM_IUPAC_INCHIKEY>
IXUMZFQZLLFPMA-MDZDMXLPSA-N

> <PUBCHEM_XLOGP3_AA>
2.2

> <PUBCHEM_EXACT_MASS>
423.21580641

> <PUBCHEM_MOLECULAR_FORMULA>
C24H29N3O4

> <PUBCHEM_MOLECULAR_WEIGHT>
423.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C1=CC=C(C=C1)C(=O)N2CCN(CC2)C(=O)CCNC(=O)C=CC3=CC=CO3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)C1=CC=C(C=C1)C(=O)N2CCN(CC2)C(=O)CCNC(=O)/C=C/C3=CC=CO3

> <PUBCHEM_CACTVS_TPSA>
82.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
423.21580641

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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  19  8
15  20  8
17  21  8
17  22  8
19  21  8
20  22  8
28  29  8
29  30  8
30  31  8
4  28  8
4  31  8

$$$$