4435570
  -OEChem-05062408562D

 57 59  0     0  0  0  0  0  0999 V2000
   11.5263    3.2306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
    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
    8.0622    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
    8.9282    1.7306    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   -1.2694    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
    8.9282    2.7306    0.0000 C   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
    2.8660   -1.7694    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
    5.4641    1.7306    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   -0.2694    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    1.7306    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
    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
    3.7320    1.7306    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
    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
   12.3923    2.7306    0.0000 C   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
    8.3913    3.0406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.6106    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
    5.1350   -0.0794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    3.8506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    1.4206    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
    3.1951    1.4206    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
   12.0823    2.1936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292    2.4206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7023    3.2675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  1 31  1  0  0  0  0
  2 17  2  0  0  0  0
  3 27  1  0  0  0  0
  3 30  1  0  0  0  0
  4 20  2  0  0  0  0
  5  8  1  0  0  0  0
  5 17  1  0  0  0  0
  5 36  1  0  0  0  0
  6 16  1  0  0  0  0
  6 20  1  0  0  0  0
  6 42  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 12  2  0  0  0  0
 10 15  1  0  0  0  0
 10 24  1  0  0  0  0
 11 15  2  0  0  0  0
 11 18  1  0  0  0  0
 11 20  1  0  0  0  0
 12 19  1  0  0  0  0
 12 25  1  0  0  0  0
 13 21  1  0  0  0  0
 13 37  1  0  0  0  0
 14 22  2  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 17  1  0  0  0  0
 16 26  2  3  0  0  0
 18 19  2  0  0  0  0
 18 40  1  0  0  0  0
 19 41  1  0  0  0  0
 21 23  2  0  0  0  0
 21 43  1  0  0  0  0
 22 23  1  0  0  0  0
 22 44  1  0  0  0  0
 24 45  1  0  0  0  0
 24 46  1  0  0  0  0
 24 47  1  0  0  0  0
 25 48  1  0  0  0  0
 25 49  1  0  0  0  0
 25 50  1  0  0  0  0
 26 27  1  0  0  0  0
 26 51  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 52  1  0  0  0  0
 29 30  2  0  0  0  0
 29 53  1  0  0  0  0
 30 54  1  0  0  0  0
 31 55  1  0  0  0  0
 31 56  1  0  0  0  0
 31 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4435570

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
627

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAASAAAAAwYAAAAAAAAAAB0AAAHgAQAAAADAzhmAYyBoLABECIAq1S0ACCCAAkIgAIiIGODMgMZjKEtTuWOSjk1hGIqceYyMCO4AACAAAQAADAAAQAACAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H26N2O4/c1-17-6-9-20(15-18(17)2)24(28)27-23(16-22-5-4-14-31-22)25(29)26-13-12-19-7-10-21(30-3)11-8-19/h4-11,14-16H,12-13H2,1-3H3,(H,26,29)(H,27,28)

> <PUBCHEM_IUPAC_INCHIKEY>
VIXHFDDEYANPDN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.4

> <PUBCHEM_EXACT_MASS>
418.18925731

> <PUBCHEM_MOLECULAR_FORMULA>
C25H26N2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
418.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C=C(C=C1)C(=O)NC(=CC2=CC=CO2)C(=O)NCCC3=CC=C(C=C3)OC)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C=C(C=C1)C(=O)NC(=CC2=CC=CO2)C(=O)NCCC3=CC=C(C=C3)OC)C

> <PUBCHEM_CACTVS_TPSA>
80.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
418.18925731

> <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>
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>
10  12  8
10  15  8
11  15  8
11  18  8
12  19  8
13  21  8
14  22  8
16  26  1
18  19  8
21  23  8
22  23  8
27  28  8
28  29  8
29  30  8
3  27  8
3  30  8
9  13  8
9  14  8

$$$$