60598892
  -OEChem-05142402002D

 57 59  0     0  0  0  0  0  0999 V2000
    3.7320    2.2500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.4202    1.2847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4202   -0.7847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.2500    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
    4.5981   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3263    0.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3263   -0.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196   -0.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181   -0.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067   -0.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082   -0.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    1.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    1.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0201   -1.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6401   -2.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7522   -2.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3722   -1.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2573   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9371    0.6647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5353    1.3545    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5353   -0.8545    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9371   -0.1647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4842   -1.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2573   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1042   -2.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 30  1  0  0  0  0
  3 15  1  0  0  0  0
  3 26  1  0  0  0  0
  4 16  1  0  0  0  0
  4 27  1  0  0  0  0
  5 13  2  0  0  0  0
  6 24  1  0  0  0  0
  6 31  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 10  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 12  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 22  2  0  0  0  0
 12 23  1  0  0  0  0
 13 17  1  0  0  0  0
 14 20  2  0  0  0  0
 14 21  1  0  0  0  0
 14 25  1  0  0  0  0
 15 16  2  0  0  0  0
 15 20  1  0  0  0  0
 16 24  1  0  0  0  0
 17 21  2  0  0  0  0
 17 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 20 45  1  0  0  0  0
 21 46  1  0  0  0  0
 22 28  1  0  0  0  0
 23 29  2  0  0  0  0
 23 47  1  0  0  0  0
 24 25  2  0  0  0  0
 25 48  1  0  0  0  0
 26 27  1  0  0  0  0
 26 49  1  0  0  0  0
 26 50  1  0  0  0  0
 27 51  1  0  0  0  0
 27 52  1  0  0  0  0
 28 30  2  0  0  0  0
 28 53  1  0  0  0  0
 29 30  1  0  0  0  0
 29 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>
60598892

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
606

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OYAAAAAAAAAAAAAAAAAAAAAAAAA0YIAAAAAAAACRQAAAHwAAAAAADAThmA4yBoMABACIAiFSEACCCAAgIAAIiAAOjMgNZyKEsRuWOCrlxhWKqYeQ4BwOIAABCAAAQABAAAIQAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(E)-N-[(2,4-difluorophenyl)methyl]-N-[2-(dimethylamino)ethyl]-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide

> <PUBCHEM_IUPAC_CAS_NAME>
(E)-N-[(2,4-difluorophenyl)methyl]-N-[2-(dimethylamino)ethyl]-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-2-propenamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>E</I>)-<I>N</I>-[(2,4-difluorophenyl)methyl]-<I>N</I>-[2-(dimethylamino)ethyl]-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide

> <PUBCHEM_IUPAC_NAME>
(E)-N-[(2,4-difluorophenyl)methyl]-N-[2-(dimethylamino)ethyl]-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(E)-N-[[2,4-bis(fluoranyl)phenyl]methyl]-N-[2-(dimethylamino)ethyl]-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-N-(2,4-difluorobenzyl)-N-[2-(dimethylamino)ethyl]-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)acrylamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H26F2N2O4/c1-26(2)8-9-27(15-17-5-6-18(24)14-19(17)25)22(28)7-4-16-12-20(29-3)23-21(13-16)30-10-11-31-23/h4-7,12-14H,8-11,15H2,1-3H3/b7-4+

> <PUBCHEM_IUPAC_INCHIKEY>
XGCIQNOLKVTHOI-QPJJXVBHSA-N

> <PUBCHEM_XLOGP3_AA>
3.2

> <PUBCHEM_EXACT_MASS>
432.18606364

> <PUBCHEM_MOLECULAR_FORMULA>
C23H26F2N2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
432.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(C)CCN(CC1=C(C=C(C=C1)F)F)C(=O)C=CC2=CC3=C(C(=C2)OC)OCCO3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(C)CCN(CC1=C(C=C(C=C1)F)F)C(=O)/C=C/C2=CC3=C(C(=C2)OC)OCCO3

> <PUBCHEM_CACTVS_TPSA>
51.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
432.18606364

> <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>
12  22  8
12  23  8
14  20  8
14  25  8
15  16  8
15  20  8
16  24  8
22  28  8
23  29  8
24  25  8
28  30  8
29  30  8

$$$$