59052424
  -OEChem-04232420412D

 65 67  0     1  0  0  0  0  0999 V2000
    8.0622    1.7500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1667   -1.2445    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    5.4641    0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.9757    0.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6448   -0.5864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1448   -1.4524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.2500    0.0000 C   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
    7.4236   -1.9136    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   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.7500    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
    7.1962    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.7500    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
    5.4641   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5422   -0.5877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4773    0.5212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6657    0.6937    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1464   -0.9508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0597   -0.1257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9533   -2.0421    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7112   -1.7046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0087   -1.4529    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9628   -2.3285    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8384   -2.3744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862    0.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5062    1.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    5.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -2.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -3.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541   -5.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741   -4.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2 15  2  0  0  0  0
  3 23  1  0  0  0  0
  3 31  1  0  0  0  0
  4 25  1  0  0  0  0
  4 32  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  6 12  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 33  1  0  0  0  0
  8  9  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 10  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
 11 12  1  0  0  0  0
 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
 12 42  1  0  0  0  0
 12 43  1  0  0  0  0
 13 44  1  0  0  0  0
 13 45  1  0  0  0  0
 13 46  1  0  0  0  0
 14 16  1  0  0  0  0
 14 47  1  0  0  0  0
 14 48  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  2  0  0  0  0
 17 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 19 22  1  0  0  0  0
 19 52  1  0  0  0  0
 20 23  1  0  0  0  0
 20 53  1  0  0  0  0
 21 24  2  0  0  0  0
 21 54  1  0  0  0  0
 22 26  1  0  0  0  0
 22 27  2  0  0  0  0
 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
 24 55  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  1  0  0  0  0
 27 56  1  0  0  0  0
 28 30  1  0  0  0  0
 28 57  1  0  0  0  0
 29 30  2  0  0  0  0
 29 58  1  0  0  0  0
 30 59  1  0  0  0  0
 31 60  1  0  0  0  0
 31 61  1  0  0  0  0
 31 62  1  0  0  0  0
 32 63  1  0  0  0  0
 32 64  1  0  0  0  0
 32 65  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
59052424

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
628

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7MQAAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAABQAAAHwAAAAAADCzBmA4yBoMABACIAiFSEACCCAAkIAAIiAEOjMgNJjKE9RuEMSpkxhGKqYe63BLOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[(E)-3-(2-fluorophenyl)-2-methyl-allyl]-3,4-dimethoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[(E)-3-(2-fluorophenyl)-2-methylprop-2-enyl]-3,4-dimethoxy-N-[2-(1-methyl-2-pyrrolidinyl)ethyl]benzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[(<I>E</I>)-3-(2-fluorophenyl)-2-methylprop-2-enyl]-3,4-dimethoxy-<I>N</I>-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide

> <PUBCHEM_IUPAC_NAME>
N-[(E)-3-(2-fluorophenyl)-2-methylprop-2-enyl]-3,4-dimethoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[(E)-3-(2-fluorophenyl)-2-methyl-prop-2-enyl]-3,4-dimethoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[(E)-3-(2-fluorophenyl)-2-methyl-allyl]-3,4-dimethoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H33FN2O3/c1-19(16-20-8-5-6-10-23(20)27)18-29(15-13-22-9-7-14-28(22)2)26(30)21-11-12-24(31-3)25(17-21)32-4/h5-6,8,10-12,16-17,22H,7,9,13-15,18H2,1-4H3/b19-16+

> <PUBCHEM_IUPAC_INCHIKEY>
SWNZCTGAAFTWJW-KNTRCKAVSA-N

> <PUBCHEM_XLOGP3_AA>
5.1

> <PUBCHEM_EXACT_MASS>
440.24752108

> <PUBCHEM_MOLECULAR_FORMULA>
C26H33FN2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
440.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=CC1=CC=CC=C1F)CN(CCC2CCCN2C)C(=O)C3=CC(=C(C=C3)OC)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
C/C(=C\C1=CC=CC=C1F)/CN(CCC2CCCN2C)C(=O)C3=CC(=C(C=C3)OC)OC

> <PUBCHEM_CACTVS_TPSA>
42

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
440.24752108

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
17  20  8
17  21  8
20  23  8
21  24  8
22  26  8
22  27  8
23  25  8
24  25  8
26  28  8
27  29  8
28  30  8
29  30  8
7  11  3

$$$$