4169228
  -OEChem-05042419192D

 58 60  0     0  0  0  0  0  0999 V2000
    5.4641    2.7306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9230    3.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.2306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.7306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.2306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.2306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    1.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    1.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    3.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    2.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411    3.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320    4.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320    4.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3957    0.7556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1928    0.7556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7162    3.3132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3176    2.6229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8723    1.1480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2708    1.8382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1928    3.7055    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3957    3.7055    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2708    2.6229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8723    3.3132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636    0.7556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607    0.7556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947    2.2055    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976    2.2055    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.6106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.0794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    1.4206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.4594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.4594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.0794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -2.7325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.5794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -3.8064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120   -4.2694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.8894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520   -4.2694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1307    3.1268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5965    4.7710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8676    4.7710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 24  1  0  0  0  0
  2 29  1  0  0  0  0
  3 18  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 44  1  0  0  0  0
  6 15  1  0  0  0  0
  6 18  1  0  0  0  0
  6 45  1  0  0  0  0
  7  9  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  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 11  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 13  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  3  0  0  0
 16 24  1  0  0  0  0
 16 46  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
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 25  1  0  0  0  0
 20 23  1  0  0  0  0
 20 26  1  0  0  0  0
 21 47  1  0  0  0  0
 22 23  2  0  0  0  0
 22 48  1  0  0  0  0
 23 49  1  0  0  0  0
 24 27  2  0  0  0  0
 25 50  1  0  0  0  0
 25 51  1  0  0  0  0
 25 52  1  0  0  0  0
 26 53  1  0  0  0  0
 26 54  1  0  0  0  0
 26 55  1  0  0  0  0
 27 28  1  0  0  0  0
 27 56  1  0  0  0  0
 28 29  2  0  0  0  0
 28 57  1  0  0  0  0
 29 58  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4169228

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
586

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAASAAAAA8QAAAAAAAAAABwAAAHgAQAAAADAzhmAYyBIPABECIAq1S0ACCCAAkIgAIiIGODMgMZjKEtTuWOSjk1hGIqceYiMCOwAACAAAQAACAAAQAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-(2-furyl)-1-[2-(1-piperidyl)ethylcarbamoyl]vinyl]-3,4-dimethyl-benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[1-(2-furanyl)-3-oxo-3-[2-(1-piperidinyl)ethylamino]prop-1-en-2-yl]-3,4-dimethylbenzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[1-(furan-2-yl)-3-oxo-3-(2-piperidin-1-ylethylamino)prop-1-en-2-yl]-3,4-dimethylbenzamide

> <PUBCHEM_IUPAC_NAME>
N-[1-(furan-2-yl)-3-oxo-3-(2-piperidin-1-ylethylamino)prop-1-en-2-yl]-3,4-dimethylbenzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[1-(furan-2-yl)-3-oxidanylidene-3-(2-piperidin-1-ylethylamino)prop-1-en-2-yl]-3,4-dimethyl-benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-(2-furyl)-1-(2-piperidinoethylcarbamoyl)vinyl]-3,4-dimethyl-benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H29N3O3/c1-17-8-9-19(15-18(17)2)22(27)25-21(16-20-7-6-14-29-20)23(28)24-10-13-26-11-4-3-5-12-26/h6-9,14-16H,3-5,10-13H2,1-2H3,(H,24,28)(H,25,27)

> <PUBCHEM_IUPAC_INCHIKEY>
LZXQSCAKZKWBBZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
395.22089180

> <PUBCHEM_MOLECULAR_FORMULA>
C23H29N3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
395.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C=C(C=C1)C(=O)NC(=CC2=CC=CO2)C(=O)NCCN3CCCCC3)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C=C(C=C1)C(=O)NC(=CC2=CC=CO2)C(=O)NCCN3CCCCC3)C

> <PUBCHEM_CACTVS_TPSA>
74.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
395.22089180

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
15  16  1
17  21  8
17  22  8
19  20  8
19  21  8
2  24  8
2  29  8
20  23  8
22  23  8
24  27  8
27  28  8
28  29  8

$$$$