44216236
  -OEChem-04262412532D

 69 71  0     0  0  0  0  0  0999 V2000
    8.0622    1.8730    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.6270    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -5.9930    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660   -4.2610    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -5.6270    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8301   -5.9930    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8301   -4.2610    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.6270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    5.3730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    5.3730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.6270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.3730    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.8730    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -2.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5981   -2.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.3730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.8730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.3730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.8730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.8730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.3730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -5.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.8730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.8730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.8730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.8730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.8730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.3730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -2.7470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2181   -2.1270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -1.5070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5981   -1.5070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9781   -2.1270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5981   -2.7470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.3170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -3.3170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.7470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0201   -1.6639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.4370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6401   -0.5901    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.1830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    0.5630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    3.9807    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    3.2904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    3.2904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    3.9807    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    4.7654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    5.4556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181    5.4556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196    4.7654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592   -0.9370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.6830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.7470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -0.9370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    5.9930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    5.9930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 37  1  0  0  0  0
  2 31  1  0  0  0  0
  3 31  1  0  0  0  0
  4 31  1  0  0  0  0
  5 32  1  0  0  0  0
  6 32  1  0  0  0  0
  7 32  1  0  0  0  0
  8 16  2  0  0  0  0
  9 35  1  0  0  0  0
  9 68  1  0  0  0  0
 10 36  1  0  0  0  0
 10 69  1  0  0  0  0
 11 16  1  0  0  0  0
 11 21  1  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 33  1  0  0  0  0
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 13 27  2  0  0  0  0
 13 29  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 19 22  1  0  0  0  0
 19 48  1  0  0  0  0
 20 23  2  0  0  0  0
 20 49  1  0  0  0  0
 21 24  1  0  0  0  0
 21 29  2  0  0  0  0
 22 25  2  0  0  0  0
 22 32  1  0  0  0  0
 23 25  1  0  0  0  0
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 24 28  2  0  0  0  0
 24 30  1  0  0  0  0
 25 50  1  0  0  0  0
 26 51  1  0  0  0  0
 26 52  1  0  0  0  0
 26 53  1  0  0  0  0
 27 28  1  0  0  0  0
 28 54  1  0  0  0  0
 29 55  1  0  0  0  0
 30 37  1  0  0  0  0
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 33 56  1  0  0  0  0
 33 57  1  0  0  0  0
 34 36  1  0  0  0  0
 34 58  1  0  0  0  0
 34 59  1  0  0  0  0
 35 60  1  0  0  0  0
 35 61  1  0  0  0  0
 36 62  1  0  0  0  0
 36 63  1  0  0  0  0
 37 39  2  0  0  0  0
 38 40  1  0  0  0  0
 38 64  1  0  0  0  0
 39 41  1  0  0  0  0
 39 65  1  0  0  0  0
 40 41  2  0  0  0  0
 40 66  1  0  0  0  0
 41 67  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44216236

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
833

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
11

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7McAEAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAAAB0AAAHwIACAAADgrhmjY/8JMIEgCoAjd3dACCgCkxFyAJ2CE4dpiKcHLBn5GUIAhohgLYyCcYiMCPgAACAAABAAAAAAQAAAIAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[6-[bis(2-hydroxyethyl)amino]-4-(2-chlorophenyl)-3-pyridyl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[6-[bis(2-hydroxyethyl)amino]-4-(2-chlorophenyl)-3-pyridinyl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[6-[bis(2-hydroxyethyl)amino]-4-(2-chlorophenyl)pyridin-3-yl]-2-[3,5-bis(trifluoromethyl)phenyl]-<I>N</I>,2-dimethylpropanamide

> <PUBCHEM_IUPAC_NAME>
N-[6-[bis(2-hydroxyethyl)amino]-4-(2-chlorophenyl)pyridin-3-yl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[6-[bis(2-hydroxyethyl)amino]-4-(2-chlorophenyl)pyridin-3-yl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[6-[bis(2-hydroxyethyl)amino]-4-(2-chlorophenyl)-3-pyridyl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C28H28ClF6N3O3/c1-26(2,17-12-18(27(30,31)32)14-19(13-17)28(33,34)35)25(41)37(3)23-16-36-24(38(8-10-39)9-11-40)15-21(23)20-6-4-5-7-22(20)29/h4-7,12-16,39-40H,8-11H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
YWZQUYZSHQQYRQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.8

> <PUBCHEM_EXACT_MASS>
603.1723384

> <PUBCHEM_MOLECULAR_FORMULA>
C28H28ClF6N3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
604.0

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)C(=O)N(C)C2=CN=C(C=C2C3=CC=CC=C3Cl)N(CCO)CCO

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)C(=O)N(C)C2=CN=C(C=C2C3=CC=CC=C3Cl)N(CCO)CCO

> <PUBCHEM_CACTVS_TPSA>
76.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
603.1723384

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
41

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
13  27  8
13  29  8
15  19  8
15  20  8
19  22  8
20  23  8
21  24  8
21  29  8
22  25  8
23  25  8
24  28  8
27  28  8
30  37  8
30  38  8
37  39  8
38  40  8
39  41  8
40  41  8

$$$$