449762
  -OEChem-06292407182D

 55 56  0     1  0  0  0  0  0999 V2000
    7.1962   -5.4055    0.0000 F  -1  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.9055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.9055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4347    3.0891    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    5.4641    0.5945    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.0945    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2437    1.6878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128    2.4309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4128    3.2970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.5945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6915    3.7582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8994    4.7363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.9055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1563    5.4055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.4055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.4055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.4055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.9055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.4055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.9055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.9055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -4.4055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.4055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.9055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8102    2.4322    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9337    1.1509    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7453    1.3234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3277    1.9702    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4144    2.7954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9792    3.5491    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2212    3.8866    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    2.1771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    1.4869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1167    3.9904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3630    3.2324    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.2845    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4891    4.9279    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2852    6.0119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5666    5.2139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.0955    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407   -3.0131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422   -2.3229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.5255    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196   -3.7978    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181   -4.4881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067   -4.5131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082   -3.8229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.8685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.7155    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.9424    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -3.9055    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.5255    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -3.9055    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2 14  2  0  0  0  0
  3 19  1  0  0  0  0
  3 25  1  0  0  0  0
  4 21  1  0  0  0  0
  4 26  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
  6 11  1  0  0  0  0
  6 14  1  0  0  0  0
  6 38  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  1  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 10  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 13  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 16  2  0  0  0  0
 13 39  1  0  0  0  0
 14 15  1  0  0  0  0
 15 17  1  0  0  0  0
 15 19  2  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 18  2  0  0  0  0
 17 42  1  0  0  0  0
 18 20  1  0  0  0  0
 18 22  1  0  0  0  0
 19 21  1  0  0  0  0
 20 23  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 21 22  2  0  0  0  0
 22 45  1  0  0  0  0
 23 24  1  0  0  0  0
 23 46  1  0  0  0  0
 23 47  1  0  0  0  0
 24 48  1  0  0  0  0
 24 49  1  0  0  0  0
 25 50  1  0  0  0  0
 25 51  1  0  0  0  0
 25 52  1  0  0  0  0
 26 53  1  0  0  0  0
 26 54  1  0  0  0  0
 26 55  1  0  0  0  0
M  ISO  1   1  18
M  END
> <PUBCHEM_COMPOUND_CID>
449762

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
449

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MQAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABAAAAHwAQAAAADCzBmAYyBoPABACIAiFSEACCCAAkIAAIiIEOjMgNZjaEtRuUMWpm9hGKqYe6yPCOIAADAAAIQABAAAYAABCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[[(2S)-1-allylpyrrolidin-2-yl]methyl]-5-(3-(18F)fluoranylpropyl)-2,3-dimethoxy-benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
5-(3-(18F)fluoranylpropyl)-2,3-dimethoxy-N-[[(2S)-1-prop-2-enyl-2-pyrrolidinyl]methyl]benzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-(3-(<SUP>18</SUP>F)fluoranylpropyl)-2,3-dimethoxy-<I>N</I>-[[(2<I>S</I>)-1-prop-2-enylpyrrolidin-2-yl]methyl]benzamide

> <PUBCHEM_IUPAC_NAME>
5-(3-(18F)fluoranylpropyl)-2,3-dimethoxy-N-[[(2S)-1-prop-2-enylpyrrolidin-2-yl]methyl]benzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-(3-(18F)fluoranylpropyl)-2,3-dimethoxy-N-[[(2S)-1-prop-2-enylpyrrolidin-2-yl]methyl]benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[[(2S)-1-allylpyrrolidin-2-yl]methyl]-5-(3-(18F)fluoranylpropyl)-2,3-dimethoxy-benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H29FN2O3/c1-4-10-23-11-6-8-16(23)14-22-20(24)17-12-15(7-5-9-21)13-18(25-2)19(17)26-3/h4,12-13,16H,1,5-11,14H2,2-3H3,(H,22,24)/t16-/m0/s1/i21-1

> <PUBCHEM_IUPAC_INCHIKEY>
OABRYNHZQBZDMG-DLGGVWGKSA-N

> <PUBCHEM_XLOGP3_AA>
3.3

> <PUBCHEM_EXACT_MASS>
363.218755

> <PUBCHEM_MOLECULAR_FORMULA>
C20H29FN2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
363.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC(=CC(=C1OC)C(=O)NCC2CCCN2CC=C)CCCF

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC(=CC(=C1OC)C(=O)NC[C@@H]2CCCN2CC=C)CCC[18F]

> <PUBCHEM_CACTVS_TPSA>
50.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
363.218755

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
1

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
15  17  8
15  19  8
17  18  8
18  22  8
19  21  8
21  22  8
7  11  5

$$$$
