24762046
  -OEChem-05122405412D

 60 61  0     0  0  0  0  0  0999 V2000
    1.3660    1.2540    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6200    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3660    2.9860    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    2.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4330    7.0517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8117    5.1506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8654   12.3138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4635   11.8138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7314   10.8138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5974   13.3138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2764    0.8153    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8762    4.5320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2764    2.4247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5870    3.3752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3301    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8600    1.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3301    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5655    3.5815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8600    1.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8547    4.7382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1654    5.6887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1438    5.8950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4975    6.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4545    6.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8082    7.3836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7867    7.5898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7437    8.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7222    8.2084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7314   11.8138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5974   12.3138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5664    3.9949    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9732    3.4626    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5861    2.9618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1793    3.4941    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4690    0.2259    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    3.2400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4621    4.9935    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8600    1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4800    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8600    2.2400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8752    4.1186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4685    4.6509    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0611    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8908    6.3052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3941    7.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9793    8.1791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4184    5.2785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7231    8.6219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1299    8.0896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8500    7.6018    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3289    8.3363    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5943    8.8151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3285   12.0038    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0004   12.1238    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 31  1  0  0  0  0
  2 31  1  0  0  0  0
  3 31  1  0  0  0  0
  4 23  1  0  0  0  0
  4 31  1  0  0  0  0
  5 28  1  0  0  0  0
  5 32  1  0  0  0  0
  6 26  1  0  0  0  0
  6 53  1  0  0  0  0
  7 34  1  0  0  0  0
  7 59  1  0  0  0  0
  8 35  1  0  0  0  0
  8 60  1  0  0  0  0
  9 34  2  0  0  0  0
 10 35  2  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 40  1  0  0  0  0
 12 18  1  0  0  0  0
 12 22  1  0  0  0  0
 12 42  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 18  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 17  2  0  0  0  0
 15 19  1  0  0  0  0
 16 21  1  0  0  0  0
 17 20  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 23  2  0  0  0  0
 19 41  1  0  0  0  0
 20 24  2  0  0  0  0
 20 43  1  0  0  0  0
 21 44  1  0  0  0  0
 21 45  1  0  0  0  0
 21 46  1  0  0  0  0
 22 25  1  0  0  0  0
 22 47  1  0  0  0  0
 22 48  1  0  0  0  0
 23 24  1  0  0  0  0
 24 49  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  2  0  0  0  0
 27 50  1  0  0  0  0
 28 30  2  0  0  0  0
 29 30  1  0  0  0  0
 29 51  1  0  0  0  0
 30 52  1  0  0  0  0
 32 33  1  0  0  0  0
 32 54  1  0  0  0  0
 32 55  1  0  0  0  0
 33 56  1  0  0  0  0
 33 57  1  0  0  0  0
 33 58  1  0  0  0  0
 34 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24762046

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
580

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
11

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OYAAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHwAQCAAADAzhnhYyzvLJlgCoAyTyTAKCiCAhIiAImaB+7JgNJuLGsZuGeCvm0BHL+Aew0PMOgEABAAAKQAAAgAIAABSAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-ethoxy-6-[[2-[2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]ethylamino]methyl]phenol;oxalic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-ethoxy-6-[[2-[2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]ethylamino]methyl]phenol;oxalic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-ethoxy-6-[[2-[2-methyl-5-(trifluoromethoxy)-1<I>H</I>-indol-3-yl]ethylamino]methyl]phenol;oxalic acid

> <PUBCHEM_IUPAC_NAME>
2-ethoxy-6-[[2-[2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]ethylamino]methyl]phenol;oxalic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethanedioic acid;2-ethoxy-6-[[2-[2-methyl-5-(trifluoromethyloxy)-1H-indol-3-yl]ethylamino]methyl]phenol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-ethoxy-6-[[2-[2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]ethylamino]methyl]phenol;oxalic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H23F3N2O3.C2H2O4/c1-3-28-19-6-4-5-14(20(19)27)12-25-10-9-16-13(2)26-18-8-7-15(11-17(16)18)29-21(22,23)24;3-1(4)2(5)6/h4-8,11,25-27H,3,9-10,12H2,1-2H3;(H,3,4)(H,5,6)

> <PUBCHEM_IUPAC_INCHIKEY>
GRTABGONPOCGOI-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
498.16138563

> <PUBCHEM_MOLECULAR_FORMULA>
C23H25F3N2O7

> <PUBCHEM_MOLECULAR_WEIGHT>
498.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC1=CC=CC(=C1O)CNCCC2=C(NC3=C2C=C(C=C3)OC(F)(F)F)C.C(=O)(C(=O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC1=CC=CC(=C1O)CNCCC2=C(NC3=C2C=C(C=C3)OC(F)(F)F)C.C(=O)(C(=O)O)O

> <PUBCHEM_CACTVS_TPSA>
141

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
498.16138563

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  16  8
11  17  8
13  15  8
13  16  8
15  17  8
15  19  8
17  20  8
19  23  8
20  24  8
23  24  8
25  26  8
25  27  8
26  28  8
27  29  8
28  30  8
29  30  8

$$$$