25143698
  -OEChem-05201318132D

 45 47  0     1  0  0  0  0  0999 V2000
    9.6504    1.2237    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9939   -1.9265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1808    2.6846    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.4265    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4103   -1.1218    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1030   -0.1702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.4265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.4265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7956    0.7814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2204   -0.5354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4103   -2.7313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4882    1.7330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.9265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.9265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1332   -0.9437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1176    0.4593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.4265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.4265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9432   -0.3574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9276    1.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8404    0.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2030    2.8942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8512    3.4265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.9265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5130   -0.3608    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    6.6929    0.0204    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    5.2056    0.5908    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    6.3856    0.9719    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    6.1593   -3.2982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9477   -3.0405    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8982    1.5424    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    6.0782    1.9235    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.3065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.5465    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1969   -1.5604    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5516    0.7124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.1165    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5092   -0.6105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8638    1.6624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3330    3.5004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5968    3.0241    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0731    2.2879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3113    3.0109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2669    3.8866    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3912    3.8422    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  ISO  6  25   2  26   2  27   2  28   2  31   2  32   2
M  END
> <PUBCHEM_COMPOUND_CID>
25143698

> <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-(4-fluorophenyl)-1-[1,1,2,2,3,3-hexadeuterio-3-(dimethylamino)propyl]-3H-isobenzofuran-5-carbonitrile

> <PUBCHEM_IUPAC_CAS_NAME>
(1S)-1-(4-fluorophenyl)-1-[1,1,2,2,3,3-hexadeuterio-3-(dimethylamino)propyl]-3H-isobenzofuran-5-carbonitrile

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1S)-1-(4-fluorophenyl)-1-[1,1,2,2,3,3-hexadeuterio-3-(dimethylamino)propyl]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/i3D2,10D2,11D2

> <PUBCHEM_IUPAC_INCHIKEY>
WSEQXVZVJXJVFP-DNYKGWTMSA-N

> <PUBCHEM_XLOGP3_AA>
3.2

> <PUBCHEM_EXACT_MASS>
330.201452

> <PUBCHEM_MOLECULAR_FORMULA>
C20H21FN2O

> <PUBCHEM_MOLECULAR_WEIGHT>
330.428914

> <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>
[2H]C([2H])([C@@]1(C2=C(CO1)C=C(C=C2)C#N)C3=CC=C(C=C3)F)C([2H])([2H])C([2H])([2H])N(C)C

> <PUBCHEM_CACTVS_TPSA>
36.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
330.201452

> <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>
6

> <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

$$$$