6277803
  -OEChem-06181318452D

 56 58  0     1  0  0  0  0  0999 V2000
    7.3007    7.1433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.6488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.3512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.3512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.6488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.3512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.1488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    6.1488    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.1097    5.7420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7788    6.4852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2788    7.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    5.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -6.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -7.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6762    6.4865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7997    5.2051    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6113    5.3776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1937    6.0244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2804    6.8496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8452    7.6034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0872    7.9409    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181    6.2314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196    5.5411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    4.3388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    2.9588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    1.4588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.4588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.1612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.1612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -1.2686    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -1.9589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.5412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.5412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -3.0412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -6.1612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -6.1612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -7.3512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -7.9712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -7.3512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  2 13  2  0  0  0  0
  3 20  1  0  0  0  0
  3 25  1  0  0  0  0
  4 30  2  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 41  1  0  0  0  0
  6 23  1  0  0  0  0
  6 30  1  0  0  0  0
  6 51  1  0  0  0  0
  7 19  3  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 32  1  0  0  0  0
  9 10  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 11  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 15 42  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 21  1  0  0  0  0
 17 43  1  0  0  0  0
 18 22  2  0  0  0  0
 18 44  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 45  1  0  0  0  0
 22 46  1  0  0  0  0
 23 26  2  0  0  0  0
 23 27  1  0  0  0  0
 24 28  2  0  0  0  0
 24 29  1  0  0  0  0
 24 31  1  0  0  0  0
 25 30  1  0  0  0  0
 25 47  1  0  0  0  0
 25 48  1  0  0  0  0
 26 28  1  0  0  0  0
 26 49  1  0  0  0  0
 27 29  2  0  0  0  0
 27 50  1  0  0  0  0
 28 52  1  0  0  0  0
 29 53  1  0  0  0  0
 31 54  1  0  0  0  0
 31 55  1  0  0  0  0
 31 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6277803

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
682

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAASAAAAAwYAAAAAAAAAABQAAAHgAQAAAADBzhmAYyxoLABACYBiVSUAKiCAAhIgAIiIFObMgOpiLEsZ+HOCjk1hHY6YeQ0AIOKAAAAAAAAABQAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(E)-2-cyano-3-[4-[2-(4-methylanilino)-2-oxo-ethoxy]phenyl]-N-(tetrahydrofuran-2-ylmethyl)prop-2-enamide

> <PUBCHEM_IUPAC_CAS_NAME>
(E)-2-cyano-3-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-N-(2-oxolanylmethyl)-2-propenamide

> <PUBCHEM_IUPAC_NAME>
(E)-2-cyano-3-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-N-(oxolan-2-ylmethyl)prop-2-enamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(E)-2-cyano-3-[4-[2-[(4-methylphenyl)amino]-2-oxidanylidene-ethoxy]phenyl]-N-(oxolan-2-ylmethyl)prop-2-enamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-2-cyano-3-[4-[2-keto-2-(p-toluidino)ethoxy]phenyl]-N-(tetrahydrofurfuryl)acrylamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H25N3O4/c1-17-4-8-20(9-5-17)27-23(28)16-31-21-10-6-18(7-11-21)13-19(14-25)24(29)26-15-22-3-2-12-30-22/h4-11,13,22H,2-3,12,15-16H2,1H3,(H,26,29)(H,27,28)/b19-13+

> <PUBCHEM_IUPAC_INCHIKEY>
LGXBZNQMFGUKRN-CPNJWEJPSA-N

> <PUBCHEM_XLOGP3_AA>
3.2

> <PUBCHEM_EXACT_MASS>
419.184506

> <PUBCHEM_MOLECULAR_FORMULA>
C24H25N3O4

> <PUBCHEM_MOLECULAR_WEIGHT>
419.473

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=C(C=C1)NC(=O)COC2=CC=C(C=C2)C=C(C#N)C(=O)NCC3CCCO3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(C=C1)NC(=O)COC2=CC=C(C=C2)/C=C(\C#N)/C(=O)NCC3CCCO3

> <PUBCHEM_CACTVS_TPSA>
100

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
419.184506

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
6

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
16  17  8
16  18  8
17  21  8
18  22  8
20  21  8
20  22  8
23  26  8
23  27  8
24  28  8
24  29  8
26  28  8
27  29  8
8  12  3

$$$$