53385237
  -OEChem-05092404342D

 56 58  0     0  0  0  0  0  0999 V2000
    4.0877    1.7320    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7217    0.3660    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0877    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1472    9.6410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3198    0.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4537    2.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152    5.1800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7935    9.1029    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0362   12.9050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152    6.7894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5259    7.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    6.4847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    5.4847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5044    7.9462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7988    5.9847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    6.9847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    4.9847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8150    8.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    6.4847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    5.4847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1042   10.0534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4364   10.7977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0827   10.2597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7255   11.9545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7470   11.7483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3934   11.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0147   13.1112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6825   12.3669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3254   14.0617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6610   12.5731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3039   14.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9717   13.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5877    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4537    1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5053    8.3596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9120    7.8273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5249    7.3265    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1182    7.8588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4188    5.9847    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4078    4.5906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    7.6047    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    4.3647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.7947    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.1747    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2076    8.6415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8297   10.6699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4968    9.7982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3330   12.2097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0000   11.3380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6221   13.3665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4899   11.7776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9113   14.5232    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0751   12.1117    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4965   14.8573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5784   13.6515    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8567    1.1760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 33  1  0  0  0  0
  2 33  1  0  0  0  0
  3 33  1  0  0  0  0
  4 18  2  0  0  0  0
  5 34  1  0  0  0  0
  5 56  1  0  0  0  0
  6 34  2  0  0  0  0
  7 13  1  0  0  0  0
  7 15  1  0  0  0  0
  7 40  1  0  0  0  0
  8 18  1  0  0  0  0
  8 21  1  0  0  0  0
  8 45  1  0  0  0  0
  9 24  1  0  0  0  0
  9 27  1  0  0  0  0
  9 50  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  2  0  0  0  0
 11 14  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 19  1  0  0  0  0
 16 41  1  0  0  0  0
 17 20  1  0  0  0  0
 17 42  1  0  0  0  0
 19 20  2  0  0  0  0
 19 43  1  0  0  0  0
 20 44  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 25  1  0  0  0  0
 22 46  1  0  0  0  0
 23 26  2  0  0  0  0
 23 47  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 48  1  0  0  0  0
 26 49  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 51  1  0  0  0  0
 29 31  2  0  0  0  0
 29 52  1  0  0  0  0
 30 32  2  0  0  0  0
 30 53  1  0  0  0  0
 31 32  1  0  0  0  0
 31 54  1  0  0  0  0
 32 55  1  0  0  0  0
 33 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53385237

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
552

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MYAAAAAAAAAAAAAAAAAAAWAAAAAwYMAAAAAAAFgB9AAAHwAQCAAADAjBnhQ8yPLJkgCoAzX3XACCgCAxAiAI2aE4ZJgIIPLAkZGEIAhglADIyAcYicCOgACAAAACAAAAAQAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(4-anilinophenyl)-3-(1H-indol-3-yl)propanamide;2,2,2-trifluoroacetic acid

> <PUBCHEM_IUPAC_CAS_NAME>
N-(4-anilinophenyl)-3-(1H-indol-3-yl)propanamide;2,2,2-trifluoroacetic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(4-anilinophenyl)-3-(1<I>H</I>-indol-3-yl)propanamide;2,2,2-trifluoroacetic acid

> <PUBCHEM_IUPAC_NAME>
N-(4-anilinophenyl)-3-(1H-indol-3-yl)propanamide;2,2,2-trifluoroacetic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(1H-indol-3-yl)-N-(4-phenylazanylphenyl)propanamide;2,2,2-tris(fluoranyl)ethanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(4-anilinophenyl)-3-(1H-indol-3-yl)propionamide;2,2,2-trifluoroacetic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H21N3O.C2HF3O2/c27-23(15-10-17-16-24-22-9-5-4-8-21(17)22)26-20-13-11-19(12-14-20)25-18-6-2-1-3-7-18;3-2(4,5)1(6)7/h1-9,11-14,16,24-25H,10,15H2,(H,26,27);(H,6,7)

> <PUBCHEM_IUPAC_INCHIKEY>
WSWHKPOPBJKXFR-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
469.16132606

> <PUBCHEM_MOLECULAR_FORMULA>
C25H22F3N3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
469.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)NC2=CC=C(C=C2)NC(=O)CCC3=CNC4=CC=CC=C43.C(=O)(C(F)(F)F)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)NC2=CC=C(C=C2)NC(=O)CCC3=CNC4=CC=CC=C43.C(=O)(C(F)(F)F)O

> <PUBCHEM_CACTVS_TPSA>
94.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
469.16132606

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <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>
10  12  8
10  15  8
12  13  8
12  16  8
13  17  8
16  19  8
17  20  8
19  20  8
21  22  8
21  23  8
22  25  8
23  26  8
24  25  8
24  26  8
27  28  8
27  29  8
28  30  8
29  31  8
30  32  8
31  32  8
7  13  8
7  15  8

$$$$