24789550
  -OEChem-05092406202D

 59 61  0     0  0  0  0  0  0999 V2000
    2.8660    6.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3007   -1.4945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1097   -0.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7788   -0.8364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2788   -1.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    3.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    2.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    4.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    3.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    3.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    4.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    2.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    3.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    6.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    5.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    5.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    6.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    1.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    0.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -3.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5560   -4.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1760   -5.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9781   -6.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -6.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2181   -6.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2386    0.5132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3954   -0.7716    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5310   -2.2688    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2 15  2  0  0  0  0
  3 25  1  0  0  0  0
  3 30  1  0  0  0  0
  4 21  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 45  1  0  0  0  0
  7 16  1  0  0  0  0
  7 21  1  0  0  0  0
  7 46  1  0  0  0  0
  8 11  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 12  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 13  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 14  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 16  1  0  0  0  0
 16 19  2  0  0  0  0
 17 21  1  0  0  0  0
 17 22  2  0  0  0  0
 17 23  1  0  0  0  0
 18 20  2  0  0  0  0
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 19 25  1  0  0  0  0
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 20 27  1  0  0  0  0
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 27 54  1  0  0  0  0
 27 55  1  0  0  0  0
 27 56  1  0  0  0  0
 28 29  1  0  0  0  0
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 30 59  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24789550

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
603

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAASAAAAA8QAAAAAAAAAABwAAAHgAQAAAADAzhmAYyBIPABECIAq1S0ACCCAAkIgAIiIGODMgOZjKE9TuXOSjk1hGYqceYiMCOwAACAAAQAACAAAQAACAAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
N-[(Z)-1-(2-furanyl)-3-[3-(4-morpholinyl)propylamino]-3-oxoprop-1-en-2-yl]-3,4-dimethylbenzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[(<I>Z</I>)-1-(furan-2-yl)-3-(3-morpholin-4-ylpropylamino)-3-oxoprop-1-en-2-yl]-3,4-dimethylbenzamide

> <PUBCHEM_IUPAC_NAME>
N-[(Z)-1-(furan-2-yl)-3-(3-morpholin-4-ylpropylamino)-3-oxoprop-1-en-2-yl]-3,4-dimethylbenzamide

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H29N3O4/c1-17-6-7-19(15-18(17)2)22(27)25-21(16-20-5-3-12-30-20)23(28)24-8-4-9-26-10-13-29-14-11-26/h3,5-7,12,15-16H,4,8-11,13-14H2,1-2H3,(H,24,28)(H,25,27)/b21-16-

> <PUBCHEM_IUPAC_INCHIKEY>
ABTQBSRACOOSFL-PGMHBOJBSA-N

> <PUBCHEM_XLOGP3_AA>
2.5

> <PUBCHEM_EXACT_MASS>
411.21580641

> <PUBCHEM_MOLECULAR_FORMULA>
C23H29N3O4

> <PUBCHEM_MOLECULAR_WEIGHT>
411.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C=C(C=C1)C(=O)NC(=CC2=CC=CO2)C(=O)NCCCN3CCOCC3)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C=C(C=C1)C(=O)N/C(=C\C2=CC=CO2)/C(=O)NCCCN3CCOCC3)C

> <PUBCHEM_CACTVS_TPSA>
83.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
411.21580641

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
17  22  8
17  23  8
18  20  8
18  22  8
20  24  8
23  24  8
25  28  8
28  29  8
29  30  8
3  25  8
3  30  8

$$$$