146570
  -OEChem-05102422062D

 45 47  0     1  0  0  0  0  0999 V2000
    9.6504    1.8609    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9939   -1.2894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8400    1.8378    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.7894    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4103   -0.4846    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1030    0.4670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.7894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.7894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1252    0.6766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2204    0.1018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4103   -2.0941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8178    1.6282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1332   -0.3066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1176    1.0965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9432    0.2798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9276    1.6828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8404    1.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5326    2.7894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1696    1.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7171    0.5522    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1257    1.0865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5110    0.5913    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1024    0.0570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1593   -2.6610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9477   -2.4033    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4319    1.7134    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8405    2.2478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.3306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.9094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1969   -0.9233    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5516    1.3496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.4794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5092    0.0267    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8638    2.2996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1226    2.9799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3421    3.3793    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9426    2.5988    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7096    1.5114    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7539    0.6357    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6296    0.6801    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2  5  1  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4 24  3  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  8  2  0  0  0  0
  7 13  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
  9 12  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 17  2  0  0  0  0
 13 33  1  0  0  0  0
 14 18  2  0  0  0  0
 14 34  1  0  0  0  0
 15 19  1  0  0  0  0
 15 35  1  0  0  0  0
 16 20  2  0  0  0  0
 16 36  1  0  0  0  0
 17 18  1  0  0  0  0
 17 37  1  0  0  0  0
 18 24  1  0  0  0  0
 19 21  2  0  0  0  0
 19 38  1  0  0  0  0
 20 21  1  0  0  0  0
 20 39  1  0  0  0  0
 22 40  1  0  0  0  0
 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
 23 43  1  0  0  0  0
 23 44  1  0  0  0  0
 23 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146570

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
466

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IQAAAAAAAAAAAAAAAAAAASAAAAAwYAAAAAAAAEgBQAAAHwAAAAAADEThmA4yAIMABACQBiBCAAAiAAAgAAAIiAAICIgIpiKAsRiGMAAkwAEIqA+wwPAOwAACAAAQAACAAAQAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1S)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-isobenzofuran-5-carbonitrile

> <PUBCHEM_IUPAC_CAS_NAME>
(1S)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-isobenzofuran-5-carbonitrile

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>S</I>)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3<I>H</I>-2-benzofuran-5-carbonitrile

> <PUBCHEM_IUPAC_NAME>
(1S)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1S)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1S)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)phthalan-5-carbonitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3/t20-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
WSEQXVZVJXJVFP-FQEVSTJZSA-N

> <PUBCHEM_XLOGP3_AA>
3.2

> <PUBCHEM_EXACT_MASS>
324.16379146

> <PUBCHEM_MOLECULAR_FORMULA>
C20H21FN2O

> <PUBCHEM_MOLECULAR_WEIGHT>
324.4

> <PUBCHEM_REFERENCE_STANDARDIZATION>
Bypass - this structure was created from CID 146570

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(C)CCCC1(C2=C(CO1)C=C(C=C2)C#N)C3=CC=C(C=C3)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(C)CCC[C@@]1(C2=C(CO1)C=C(C=C2)C#N)C3=CC=C(C=C3)F

> <PUBCHEM_CACTVS_TPSA>
36.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
324.16379146

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  15  8
10  16  8
13  17  8
14  18  8
15  19  8
16  20  8
17  18  8
19  21  8
20  21  8
5  6  5
7  13  8
7  8  8
8  14  8

$$$$