3388249
  -OEChem-05102409382D

 59 61  0     0  0  0  0  0  0999 V2000
   11.5263    0.2306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    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
    9.7942    1.2306    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
    8.9282    1.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7942    0.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5263    1.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -0.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7320    1.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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    8.5297    2.2055    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0588    2.2055    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2617    2.2055    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1836    0.3382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5822   -0.3520    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
   12.1369    1.1229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7383    1.8132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2617   -0.7444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0588   -0.7444    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
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    2.8676    4.7710    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
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  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
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  6 15  1  0  0  0  0
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  8 32  1  0  0  0  0
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 10 36  1  0  0  0  0
 11 14  1  0  0  0  0
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 12 39  1  0  0  0  0
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 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
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 16 19  2  3  0  0  0
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 30 59  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3388249

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

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

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

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

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[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-[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)

> <PUBCHEM_IUPAC_INCHIKEY>
ABTQBSRACOOSFL-UHFFFAOYSA-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)NC(=CC2=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>
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>
16  19  1
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

$$$$