5766800
  -OEChem-05092408232D

 53 55  0     0  0  0  0  0  0999 V2000
    5.0000    2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7266    0.8725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6340   -0.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000    0.7679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6340   -1.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0000    0.7679    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3660   -1.5981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5000    1.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3660   -0.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5000   -0.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5000    1.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    3.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2321   -0.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5000   -3.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5000   -2.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7321    0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    3.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    4.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    5.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3660   -3.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6340   -3.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3253    1.6815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    5.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3660   -4.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6340   -4.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0685    2.3506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5000   -5.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9345    1.8506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4174    0.5559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1077    0.1574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0826    1.8460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3923    2.2446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3100    1.3049    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4174    2.2880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1077    1.8894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9030   -1.9081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7690   -0.4081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900    2.8291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200    4.2320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    4.2320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100    5.6350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9030   -3.2881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0970   -3.2881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7189    1.8104    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900    5.6350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9030   -4.9081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0970   -4.9081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0037    2.9672    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5000   -5.7181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5009    2.1028    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 18  1  0  0  0  0
  2 31  1  0  0  0  0
  3 11  2  0  0  0  0
  4 12  2  0  0  0  0
  5 17  2  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 36  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 39  1  0  0  0  0
  8  9  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 12  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 15  2  0  0  0  0
 13 14  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 19  2  0  0  0  0
 14 20  1  0  0  0  0
 15 18  1  0  0  0  0
 15 40  1  0  0  0  0
 16 17  1  0  0  0  0
 16 23  2  0  0  0  0
 16 24  1  0  0  0  0
 18 25  2  0  0  0  0
 19 21  1  0  0  0  0
 19 41  1  0  0  0  0
 20 22  2  0  0  0  0
 20 42  1  0  0  0  0
 21 26  2  0  0  0  0
 21 43  1  0  0  0  0
 22 26  1  0  0  0  0
 22 44  1  0  0  0  0
 23 27  1  0  0  0  0
 23 45  1  0  0  0  0
 24 28  2  0  0  0  0
 24 46  1  0  0  0  0
 25 29  1  0  0  0  0
 25 47  1  0  0  0  0
 26 48  1  0  0  0  0
 27 30  2  0  0  0  0
 27 49  1  0  0  0  0
 28 30  1  0  0  0  0
 28 50  1  0  0  0  0
 29 31  2  0  0  0  0
 29 51  1  0  0  0  0
 30 52  1  0  0  0  0
 31 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5766800

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
636

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAASAAAAAwYAAAAAAAAAAB0AAAHgAQAAAADAzhmAYwDILABECIAq3S2ACCCAAkIgAIiIGODMgMZjqEtTuWOSjm1hGIqceYyCCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
benzyl 3-[[(E)-2-benzamido-3-(2-furyl)prop-2-enoyl]amino]propanoate

> <PUBCHEM_IUPAC_CAS_NAME>
3-[[(E)-2-benzamido-3-(2-furanyl)-1-oxoprop-2-enyl]amino]propanoic acid (phenylmethyl) ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
benzyl 3-[[(<I>E</I>)-2-benzamido-3-(furan-2-yl)prop-2-enoyl]amino]propanoate

> <PUBCHEM_IUPAC_NAME>
benzyl 3-[[(E)-2-benzamido-3-(furan-2-yl)prop-2-enoyl]amino]propanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(phenylmethyl) 3-[[(E)-2-benzamido-3-(furan-2-yl)prop-2-enoyl]amino]propanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[[(E)-2-benzamido-3-(2-furyl)acryloyl]amino]propionic acid benzyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H22N2O5/c27-22(31-17-18-8-3-1-4-9-18)13-14-25-24(29)21(16-20-12-7-15-30-20)26-23(28)19-10-5-2-6-11-19/h1-12,15-16H,13-14,17H2,(H,25,29)(H,26,28)/b21-16+

> <PUBCHEM_IUPAC_INCHIKEY>
PNMAOBHGLKCMPW-LTGZKZEYSA-N

> <PUBCHEM_XLOGP3_AA>
3.1

> <PUBCHEM_EXACT_MASS>
418.15287181

> <PUBCHEM_MOLECULAR_FORMULA>
C24H22N2O5

> <PUBCHEM_MOLECULAR_WEIGHT>
418.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)COC(=O)CCNC(=O)C(=CC2=CC=CO2)NC(=O)C3=CC=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)COC(=O)CCNC(=O)/C(=C\C2=CC=CO2)/NC(=O)C3=CC=CC=C3

> <PUBCHEM_CACTVS_TPSA>
97.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
418.15287181

> <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>
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>
14  19  8
14  20  8
16  23  8
16  24  8
18  25  8
19  21  8
2  18  8
2  31  8
20  22  8
21  26  8
22  26  8
23  27  8
24  28  8
25  29  8
27  30  8
28  30  8
29  31  8

$$$$