22994515
  -OEChem-04242409422D

 53 55  0     1  0  0  0  0  0999 V2000
    4.0823    0.1307    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5464    0.1307    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8144   -0.8693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0823   -3.8693    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    2.9945   -6.2172    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8144    7.1307    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823   -5.4081    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.2733   -4.4571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5823   -5.4081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8913   -4.4571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0823   -2.8693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9483   -2.3693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013   -7.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -6.1126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9483   -1.3693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8144    0.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9483    0.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6804    0.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8144    2.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9483    1.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6804    1.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8144    3.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6804    3.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9483    3.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6804    4.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9483    4.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8144    5.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8144    6.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9699   -5.3111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9633   -3.9202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7069   -4.7093    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5175   -6.0247    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1888   -5.5370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4577   -4.7093    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2013   -3.9202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8702   -2.2867    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4717   -2.9770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1604   -2.9519    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5589   -2.2616    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8349   -7.3829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6534   -7.6971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9677   -6.8785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0648   -5.4960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834   -6.0478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9352   -6.7292    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7363   -0.7867    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3378   -1.4770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4114    1.9407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2173    1.9407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2173    3.3207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4114    3.3207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2173    4.9407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4114    4.9407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 28  3  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 29  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  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 15  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  2  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 48  1  0  0  0  0
 21 49  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 50  1  0  0  0  0
 24 26  2  0  0  0  0
 24 51  1  0  0  0  0
 25 27  2  0  0  0  0
 25 52  1  0  0  0  0
 26 27  1  0  0  0  0
 26 53  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
22994515

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
517

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IYAAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAABQAAAHwAAAAAADCzhmA4yBoMABACQBiBCAAAiCAAgIAAIiAAMCIgM5iKE8RqWOCCmwBGIqA+AwPAO4AAAAAAAAADAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[4-[3-[3-(dimethylamino)pyrrolidin-1-yl]propoxy]-3,5-difluoro-phenyl]benzonitrile

> <PUBCHEM_IUPAC_CAS_NAME>
4-[4-[3-[3-(dimethylamino)-1-pyrrolidinyl]propoxy]-3,5-difluorophenyl]benzonitrile

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[4-[3-[3-(dimethylamino)pyrrolidin-1-yl]propoxy]-3,5-difluorophenyl]benzonitrile

> <PUBCHEM_IUPAC_NAME>
4-[4-[3-[3-(dimethylamino)pyrrolidin-1-yl]propoxy]-3,5-difluorophenyl]benzonitrile

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[4-[3-[3-(dimethylamino)pyrrolidin-1-yl]propoxy]-3,5-bis(fluoranyl)phenyl]benzenecarbonitrile

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[4-[3-[3-(dimethylamino)pyrrolidino]propoxy]-3,5-difluoro-phenyl]benzonitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H25F2N3O/c1-26(2)19-8-10-27(15-19)9-3-11-28-22-20(23)12-18(13-21(22)24)17-6-4-16(14-25)5-7-17/h4-7,12-13,19H,3,8-11,15H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
DJXFZKXYKKBTDR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.1

> <PUBCHEM_EXACT_MASS>
385.19656875

> <PUBCHEM_MOLECULAR_FORMULA>
C22H25F2N3O

> <PUBCHEM_MOLECULAR_WEIGHT>
385.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(C)C1CCN(C1)CCCOC2=C(C=C(C=C2F)C3=CC=C(C=C3)C#N)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(C)C1CCN(C1)CCCOC2=C(C=C(C=C2F)C3=CC=C(C=C3)C#N)F

> <PUBCHEM_CACTVS_TPSA>
39.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
385.19656875

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
16  17  8
16  18  8
17  20  8
18  21  8
19  20  8
19  21  8
22  23  8
22  24  8
23  25  8
24  26  8
25  27  8
26  27  8
7  5  3

$$$$