67692073
  -OEChem-05052420242D

 43 45  0     1  0  0  0  0  0999 V2000
    8.5991    0.2088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.2088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5697    4.7033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.2912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.2088    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.2088    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -4.2912    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.7088    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0010    0.7088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.7088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.7912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.7088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    2.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.2912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.2912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.7912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    3.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.7912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.2912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.2912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    3.7088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3787    3.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.7912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0478    4.0452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5478    4.9112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.3288    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.8288    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3471   -1.3738    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7456   -0.6836    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.4112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    1.8988    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -2.6012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.1712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.5188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9812    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.6012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5076    2.6956    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6644    3.9804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8000    5.4776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -4.9112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.9812    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 12  2  0  0  0  0
  3 22  1  0  0  0  0
  3 26  1  0  0  0  0
  4 24  2  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  5 28  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 31  1  0  0  0  0
  7 24  1  0  0  0  0
  7 42  1  0  0  0  0
  7 43  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 12  1  0  0  0  0
  9 13  2  3  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 13 32  1  0  0  0  0
 14 18  2  3  0  0  0
 14 33  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 19  1  0  0  0  0
 16 34  1  0  0  0  0
 17 20  2  0  0  0  0
 17 35  1  0  0  0  0
 18 22  1  0  0  0  0
 18 36  1  0  0  0  0
 19 21  2  0  0  0  0
 19 24  1  0  0  0  0
 20 21  1  0  0  0  0
 20 37  1  0  0  0  0
 21 38  1  0  0  0  0
 22 23  2  0  0  0  0
 23 25  1  0  0  0  0
 23 39  1  0  0  0  0
 25 26  2  0  0  0  0
 25 40  1  0  0  0  0
 26 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67692073

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
628

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAASAAAAA8QAAAAAAAAAABwAAAHgAQAAAADCzhmAYwBILABECIAq1S0ACCCAAkIgAIiIGODMgMZjKEtTuWOSDk1hGIqYeYiMCOAAACAAAAAAAAAAQAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[2-[5-[2-(2-furyl)vinyl]-3,6-dioxo-piperazin-2-ylidene]ethyl]benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
3-[2-[5-[2-(2-furanyl)ethenyl]-3,6-dioxo-2-piperazinylidene]ethyl]benzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-[2-[5-[2-(furan-2-yl)ethenyl]-3,6-dioxopiperazin-2-ylidene]ethyl]benzamide

> <PUBCHEM_IUPAC_NAME>
3-[2-[5-[2-(furan-2-yl)ethenyl]-3,6-dioxopiperazin-2-ylidene]ethyl]benzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[2-[5-[2-(furan-2-yl)ethenyl]-3,6-bis(oxidanylidene)piperazin-2-ylidene]ethyl]benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[2-[5-[2-(2-furyl)vinyl]-3,6-diketo-piperazin-2-ylidene]ethyl]benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H17N3O4/c20-17(23)13-4-1-3-12(11-13)6-8-15-18(24)22-16(19(25)21-15)9-7-14-5-2-10-26-14/h1-5,7-11,16H,6H2,(H2,20,23)(H,21,25)(H,22,24)

> <PUBCHEM_IUPAC_INCHIKEY>
CSKAINBAIPWOKP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.4

> <PUBCHEM_EXACT_MASS>
351.12190603

> <PUBCHEM_MOLECULAR_FORMULA>
C19H17N3O4

> <PUBCHEM_MOLECULAR_WEIGHT>
351.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC(=C1)C(=O)N)CC=C2C(=O)NC(C(=O)N2)C=CC3=CC=CO3

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC(=C1)C(=O)N)CC=C2C(=O)NC(C(=O)N2)C=CC3=CC=CO3

> <PUBCHEM_CACTVS_TPSA>
114

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
351.12190603

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
2

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
14  18  1
15  16  8
15  17  8
16  19  8
17  20  8
19  21  8
20  21  8
22  23  8
23  25  8
25  26  8
3  22  8
3  26  8
8  14  3
9  13  1

$$$$