56678457
  -OEChem-04192414202D

 46 48  0     1  0  0  0  0  0999 V2000
    3.7320   -2.2500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.7500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660    3.1160    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660    1.3840    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4128    2.4524    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    5.4641    0.7500    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    5.4641   -4.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2437    0.8433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4347    2.2445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128    1.5864    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
    7.8195    3.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.7500    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   -1.7500    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
    3.7320    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8102    1.5877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9337    0.3063    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7453    0.4788    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3698    2.8611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8147    2.2445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3277    1.1257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4144    1.9508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    1.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    0.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3859    3.1138    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0717    3.9324    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2531    3.6182    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 23  1  0  0  0  0
  3 23  1  0  0  0  0
  4 23  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 14  1  0  0  0  0
  7 27  3  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 15  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 20  1  0  0  0  0
 16 40  1  0  0  0  0
 17 21  2  0  0  0  0
 17 41  1  0  0  0  0
 18 22  2  0  0  0  0
 18 23  1  0  0  0  0
 19 25  1  0  0  0  0
 19 42  1  0  0  0  0
 20 24  2  0  0  0  0
 21 24  1  0  0  0  0
 21 43  1  0  0  0  0
 22 26  1  0  0  0  0
 22 44  1  0  0  0  0
 24 27  1  0  0  0  0
 25 26  2  0  0  0  0
 25 45  1  0  0  0  0
 26 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56678457

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
546

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7AYAEAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAABQAAAHQIAAAAADCrBGDQywIMAAACQBiRCQACiAAAhBwAIiAAIZogI4CLB05GUIAhggADIyA8QgIAOiAAAAAIRAAAQAAAABCIAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-chloro-4-[(1-methylpyrrolidin-3-yl)-[[2-(trifluoromethyl)phenyl]methyl]amino]benzonitrile

> <PUBCHEM_IUPAC_CAS_NAME>
2-chloro-4-[(1-methyl-3-pyrrolidinyl)-[[2-(trifluoromethyl)phenyl]methyl]amino]benzonitrile

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-chloro-4-[(1-methylpyrrolidin-3-yl)-[[2-(trifluoromethyl)phenyl]methyl]amino]benzonitrile

> <PUBCHEM_IUPAC_NAME>
2-chloro-4-[(1-methylpyrrolidin-3-yl)-[[2-(trifluoromethyl)phenyl]methyl]amino]benzonitrile

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-chloranyl-4-[(1-methylpyrrolidin-3-yl)-[[2-(trifluoromethyl)phenyl]methyl]amino]benzenecarbonitrile

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-chloro-4-[(1-methylpyrrolidin-3-yl)-[2-(trifluoromethyl)benzyl]amino]benzonitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H19ClF3N3/c1-26-9-8-17(13-26)27(16-7-6-14(11-25)19(21)10-16)12-15-4-2-3-5-18(15)20(22,23)24/h2-7,10,17H,8-9,12-13H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
HMOAZJHSXXENHE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5

> <PUBCHEM_EXACT_MASS>
393.1219598

> <PUBCHEM_MOLECULAR_FORMULA>
C20H19ClF3N3

> <PUBCHEM_MOLECULAR_WEIGHT>
393.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1CCC(C1)N(CC2=CC=CC=C2C(F)(F)F)C3=CC(=C(C=C3)C#N)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1CCC(C1)N(CC2=CC=CC=C2C(F)(F)F)C3=CC(=C(C=C3)C#N)Cl

> <PUBCHEM_CACTVS_TPSA>
30.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
393.1219598

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
14  16  8
14  17  8
15  18  8
15  19  8
16  20  8
17  21  8
18  22  8
19  25  8
20  24  8
21  24  8
22  26  8
25  26  8
8  6  3

$$$$