24795088
  -OEChem-04262419522D

 59 62  0     1  0  0  0  0  0999 V2000
    7.4409    2.7673    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5749    3.2673    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5749    2.2673    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0749   -3.0628    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5749    1.2673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9078    0.2723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4409   -0.2327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2009   -3.2673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0749    0.4013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5749    1.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5749    1.2673    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5749   -0.4647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2088    0.9013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9409   -0.0987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5749    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5749   -0.4647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5749    2.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0749   -1.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0749   -1.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1030   -1.1215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.1328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5749   -2.1968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5749   -2.1968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4409   -1.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3069   -1.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5749   -1.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3069   -2.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2009   -1.1980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5749   -2.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4409   -3.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1069   -1.7118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1069   -2.7535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9710   -3.2568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6825    1.8779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9923    1.4794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5188    1.4382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719    1.2113    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8988    0.3644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6309   -0.6356    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4778   -0.4087    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2509    0.4382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9643    0.3750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3628   -0.3153    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6949   -1.3308    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4830   -1.1206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0370   -1.7380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1118    1.5773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9778    0.0773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8082    0.4568    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3935   -0.2615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2649   -2.7337    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0379   -1.4227    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1937   -0.5780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0379   -3.0427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4409   -3.8527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6427   -1.3998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6590   -3.7926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5068   -3.5689    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2831   -2.7211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 17  1  0  0  0  0
  3 17  1  0  0  0  0
  4 23  1  0  0  0  0
 11  5  1  1  0  0  0
  5 47  1  0  0  0  0
  6 16  1  0  0  0  0
  6 21  1  0  0  0  0
  7 15  1  0  0  0  0
  7 24  1  0  0  0  0
  7 48  1  0  0  0  0
  8 27  1  0  0  0  0
  8 32  2  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 15  1  0  0  0  0
 11 17  1  0  0  0  0
 12 16  1  0  0  0  0
 12 19  2  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 18  2  0  0  0  0
 18 20  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 44  1  0  0  0  0
 20 21  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 22 23  2  0  0  0  0
 22 51  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
 26 29  1  0  0  0  0
 26 52  1  0  0  0  0
 27 30  1  0  0  0  0
 28 31  2  0  0  0  0
 28 53  1  0  0  0  0
 29 30  2  0  0  0  0
 29 54  1  0  0  0  0
 30 55  1  0  0  0  0
 31 32  1  0  0  0  0
 31 56  1  0  0  0  0
 32 33  1  0  0  0  0
 33 57  1  0  0  0  0
 33 58  1  0  0  0  0
 33 59  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24795088

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
675

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7McAAAAAAAAAAAAAAAAAAASAAAAA8YIAAAAAAAEix9AAAHwAQCAAADkzhnh4yxvLIFgCgAyRiRACCiCAhIiAImKA8bJgOJuLE8duGfCjk0BHY6AeQ4PwPgAACAAQKAAAAAAQACBQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R)-1,1,1-trifluoro-4-(5-fluoro-2,3-dihydrobenzofuran-7-yl)-4-methyl-2-[[(2-methyl-5-quinolyl)amino]methyl]pentan-2-ol

> <PUBCHEM_IUPAC_CAS_NAME>
(2R)-1,1,1-trifluoro-4-(5-fluoro-2,3-dihydrobenzofuran-7-yl)-4-methyl-2-[[(2-methyl-5-quinolinyl)amino]methyl]-2-pentanol

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>R</I>)-1,1,1-trifluoro-4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-4-methyl-2-[[(2-methylquinolin-5-yl)amino]methyl]pentan-2-ol

> <PUBCHEM_IUPAC_NAME>
(2R)-1,1,1-trifluoro-4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-4-methyl-2-[[(2-methylquinolin-5-yl)amino]methyl]pentan-2-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R)-1,1,1-tris(fluoranyl)-4-(5-fluoranyl-2,3-dihydro-1-benzofuran-7-yl)-4-methyl-2-[[(2-methylquinolin-5-yl)amino]methyl]pentan-2-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R)-1,1,1-trifluoro-4-(5-fluorocoumaran-7-yl)-4-methyl-2-[[(2-methyl-5-quinolyl)amino]methyl]pentan-2-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H26F4N2O2/c1-15-7-8-18-20(5-4-6-21(18)31-15)30-14-24(32,25(27,28)29)13-23(2,3)19-12-17(26)11-16-9-10-33-22(16)19/h4-8,11-12,30,32H,9-10,13-14H2,1-3H3/t24-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
VJGFOYBQOIPQFY-XMMPIXPASA-N

> <PUBCHEM_XLOGP3_AA>
6.2

> <PUBCHEM_EXACT_MASS>
462.19304072

> <PUBCHEM_MOLECULAR_FORMULA>
C25H26F4N2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
462.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=NC2=C(C=C1)C(=CC=C2)NCC(CC(C)(C)C3=CC(=CC4=C3OCC4)F)(C(F)(F)F)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=NC2=C(C=C1)C(=CC=C2)NC[C@](CC(C)(C)C3=CC(=CC4=C3OCC4)F)(C(F)(F)F)O

> <PUBCHEM_CACTVS_TPSA>
54.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
462.19304072

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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>
12  16  8
12  19  8
16  18  8
18  22  8
19  23  8
22  23  8
24  25  8
24  26  8
25  27  8
25  28  8
26  29  8
27  30  8
28  31  8
29  30  8
31  32  8
11  5  5
8  27  8
8  32  8

$$$$