25423689
  -OEChem-04262410432D

 52 54  0     0  0  0  0  0  0999 V2000
    6.4347    0.2555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    5.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    5.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    6.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2437    1.6567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128    0.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4128    0.0476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -6.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    3.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    2.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    4.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    4.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    6.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    6.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    6.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3726    2.2632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5294    0.9784    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6650   -0.5188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -5.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -6.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -6.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 29  1  0  0  0  0
  2 10  2  0  0  0  0
  3 24  1  0  0  0  0
  3 30  1  0  0  0  0
  4 19  2  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 33  1  0  0  0  0
  6  9  1  0  0  0  0
  6 19  1  0  0  0  0
  6 37  1  0  0  0  0
  7  8  1  0  0  0  0
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  7 32  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
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  9 13  2  0  0  0  0
 11 14  1  0  0  0  0
 11 34  1  0  0  0  0
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 12 35  1  0  0  0  0
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 15 18  1  0  0  0  0
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 22 43  1  0  0  0  0
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 24 27  1  0  0  0  0
 25 28  1  0  0  0  0
 25 47  1  0  0  0  0
 26 45  1  0  0  0  0
 27 46  1  0  0  0  0
 28 29  2  0  0  0  0
 28 48  1  0  0  0  0
 29 49  1  0  0  0  0
 30 50  1  0  0  0  0
 30 51  1  0  0  0  0
 30 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
25423689

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
617

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAASAAAAAwYAAAAAAAAAAB0AAAHgAQAAAADAzhmAYyBoLABECIAq1S0ACCCAAkIgAIiIGODMgMZjKEtTuWOSjk1hGIqceYwAAOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(Z)-N-benzyl-3-(2-furyl)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]prop-2-enamide

> <PUBCHEM_IUPAC_CAS_NAME>
(Z)-3-(2-furanyl)-2-[[(E)-3-(4-methoxyphenyl)-1-oxoprop-2-enyl]amino]-N-(phenylmethyl)-2-propenamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>Z</I>)-<I>N</I>-benzyl-3-(furan-2-yl)-2-[[(<I>E</I>)-3-(4-methoxyphenyl)prop-2-enoyl]amino]prop-2-enamide

> <PUBCHEM_IUPAC_NAME>
(Z)-N-benzyl-3-(furan-2-yl)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]prop-2-enamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(Z)-3-(furan-2-yl)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-N-(phenylmethyl)prop-2-enamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(Z)-N-benzyl-3-(2-furyl)-2-[[(E)-3-(4-methoxyphenyl)acryloyl]amino]acrylamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H22N2O4/c1-29-20-12-9-18(10-13-20)11-14-23(27)26-22(16-21-8-5-15-30-21)24(28)25-17-19-6-3-2-4-7-19/h2-16H,17H2,1H3,(H,25,28)(H,26,27)/b14-11+,22-16-

> <PUBCHEM_IUPAC_INCHIKEY>
YFQADTYATXTXJP-CEFCJMCMSA-N

> <PUBCHEM_XLOGP3_AA>
3.7

> <PUBCHEM_EXACT_MASS>
402.15795719

> <PUBCHEM_MOLECULAR_FORMULA>
C24H22N2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
402.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=C(C=C1)C=CC(=O)NC(=CC2=CC=CO2)C(=O)NCC3=CC=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=C(C=C1)/C=C/C(=O)N/C(=C\C2=CC=CO2)/C(=O)NCC3=CC=CC=C3

> <PUBCHEM_CACTVS_TPSA>
80.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
402.15795719

> <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>
2

> <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>
1  17  8
1  29  8
11  14  8
12  15  8
14  18  8
15  18  8
16  21  8
16  22  8
17  25  8
21  26  8
22  27  8
24  26  8
24  27  8
25  28  8
28  29  8
8  11  8
8  12  8

$$$$