53453080
  -OEChem-05122420482D

 42 43  0     0  0  0  0  0  0999 V2000
    2.0570    2.8184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.2306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    1.2306    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.2694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.7306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.2306    0.0000 C   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
    3.7320    0.7306    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
    2.8660    1.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.2306    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
    2.0000   -2.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750    2.8184    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   -3.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660    3.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660    3.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976    0.2556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947    0.2556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287    1.7055    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316    1.7055    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607    1.7055    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636    1.7055    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.1106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.5794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.9206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.9594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.9594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2647    2.6268    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
    4.2690   -3.5794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7304    4.2710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.3894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0016    4.2710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 25  1  0  0  0  0
  2 12  2  0  0  0  0
  3 14  1  0  0  0  0
  4 14  2  0  0  0  0
  5 15  2  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  6 32  1  0  0  0  0
  7 11  1  0  0  0  0
  7 15  1  0  0  0  0
  7 33  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 14  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  3  0  0  0
 13 16  1  0  0  0  0
 13 34  1  0  0  0  0
 15 17  1  0  0  0  0
 16 20  2  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 21  1  0  0  0  0
 18 35  1  0  0  0  0
 19 22  2  0  0  0  0
 19 36  1  0  0  0  0
 20 23  1  0  0  0  0
 20 37  1  0  0  0  0
 21 24  2  0  0  0  0
 21 38  1  0  0  0  0
 22 24  1  0  0  0  0
 22 39  1  0  0  0  0
 23 25  2  0  0  0  0
 23 40  1  0  0  0  0
 24 41  1  0  0  0  0
 25 42  1  0  0  0  0
M  CHG  1   3  -1
M  END
> <PUBCHEM_COMPOUND_CID>
53453080

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
506

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAASAAAAAwAAAAAAAAAAABwAAAHgAQAAAADAzhmAYwDILABECIAq3S2ACCCAAkIgAIiIGODMgMZjKEtTuWOSjk1hGIqce8iACOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[[2-benzamido-3-(2-furyl)prop-2-enoyl]amino]butanoate

> <PUBCHEM_IUPAC_CAS_NAME>
4-[[2-benzamido-3-(2-furanyl)-1-oxoprop-2-enyl]amino]butanoate

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[[2-benzamido-3-(furan-2-yl)prop-2-enoyl]amino]butanoate

> <PUBCHEM_IUPAC_NAME>
4-[[2-benzamido-3-(furan-2-yl)prop-2-enoyl]amino]butanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[[2-benzamido-3-(furan-2-yl)prop-2-enoyl]amino]butanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[[2-benzamido-3-(2-furyl)acryloyl]amino]butyrate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H18N2O5/c21-16(22)9-4-10-19-18(24)15(12-14-8-5-11-25-14)20-17(23)13-6-2-1-3-7-13/h1-3,5-8,11-12H,4,9-10H2,(H,19,24)(H,20,23)(H,21,22)/p-1

> <PUBCHEM_IUPAC_INCHIKEY>
FXBGOJLHYWHQQP-UHFFFAOYSA-M

> <PUBCHEM_XLOGP3_AA>
2.3

> <PUBCHEM_EXACT_MASS>
341.11374665

> <PUBCHEM_MOLECULAR_FORMULA>
C18H17N2O5-

> <PUBCHEM_MOLECULAR_WEIGHT>
341.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)C(=O)NC(=CC2=CC=CO2)C(=O)NCCCC(=O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)C(=O)NC(=CC2=CC=CO2)C(=O)NCCCC(=O)[O-]

> <PUBCHEM_CACTVS_TPSA>
112

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
341.11374665

> <PUBCHEM_TOTAL_CHARGE>
-1

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
1  16  8
1  25  8
11  13  1
16  20  8
17  18  8
17  19  8
18  21  8
19  22  8
20  23  8
21  24  8
22  24  8
23  25  8

$$$$