49792229
  -OEChem-04192419062D

 56 59  0     0  0  0  0  0  0999 V2000
   16.4911   -1.0378    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.4146    0.3743    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.0025    0.2979    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.4541    2.0644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.1909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    2.8091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1434   -0.4956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7270    0.3091    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.3091    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -0.1909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    0.8091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4541   -1.4462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1434    1.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -0.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    1.3091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4326   -1.6524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.8091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7270    0.3091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -0.1909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1004   -0.9081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7432   -2.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0789   -1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.3091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.8091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.8091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7217   -2.8091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3896   -2.0648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.3091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7468   -0.3700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.8091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.3091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.3091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.8091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.3091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8403   -1.5335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4335   -2.0658    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -1.3109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    1.9291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7270   -0.3109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3470    0.3091    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7270    0.9291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.5009    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9078   -0.3187    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3292   -3.0644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.9291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656    1.7840    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4685    1.7840    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025    0.3342    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996    0.3342    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9144   -3.3984    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9963   -2.1927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.1891    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    2.6191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.9991    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.4291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.4991    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  2 29  1  0  0  0  0
  3 29  1  0  0  0  0
  4 13  2  0  0  0  0
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  6 56  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 18  1  0  0  0  0
  9 17  1  0  0  0  0
  9 24  1  0  0  0  0
  9 45  1  0  0  0  0
 10 11  2  0  0  0  0
 10 14  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
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 12 36  1  0  0  0  0
 14 19  2  0  0  0  0
 14 37  1  0  0  0  0
 15 17  2  0  0  0  0
 15 38  1  0  0  0  0
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 17 19  1  0  0  0  0
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 18 41  1  0  0  0  0
 19 42  1  0  0  0  0
 20 22  1  0  0  0  0
 20 43  1  0  0  0  0
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 21 44  1  0  0  0  0
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 25 28  1  0  0  0  0
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 25 49  1  0  0  0  0
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 30 32  1  0  0  0  0
 30 52  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
49792229

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
726

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MYAAAAAAAAAAAAAAAAAAAWAAAAAwYMAAAAAAAFgBUAAAHwAYCAAADAzBmBQyxoLAAgCIAiVSUACCBAAlIgAaiAEObMgIJjrC1ZOEcYhk1hHI2cecyOCOIACCQAACAABAAQSAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(4-hydroxyphenyl)-N-[2-methyl-3-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]indazol-5-yl]propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
3-(4-hydroxyphenyl)-N-[2-methyl-3-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]-5-indazolyl]propanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(4-hydroxyphenyl)-<I>N</I>-[2-methyl-3-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]indazol-5-yl]propanamide

> <PUBCHEM_IUPAC_NAME>
3-(4-hydroxyphenyl)-N-[2-methyl-3-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]indazol-5-yl]propanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(4-hydroxyphenyl)-N-[2-methyl-3-oxidanylidene-1-[[3-(trifluoromethyl)phenyl]methyl]indazol-5-yl]propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(4-hydroxyphenyl)-N-[3-keto-2-methyl-1-[3-(trifluoromethyl)benzyl]indazolin-5-yl]propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H22F3N3O3/c1-30-24(34)21-14-19(29-23(33)12-7-16-5-9-20(32)10-6-16)8-11-22(21)31(30)15-17-3-2-4-18(13-17)25(26,27)28/h2-6,8-11,13-14,32H,7,12,15H2,1H3,(H,29,33)

> <PUBCHEM_IUPAC_INCHIKEY>
JZUGNDBGHWNZGW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.6

> <PUBCHEM_EXACT_MASS>
469.16132606

> <PUBCHEM_MOLECULAR_FORMULA>
C25H22F3N3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
469.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1C(=O)C2=C(N1CC3=CC(=CC=C3)C(F)(F)F)C=CC(=C2)NC(=O)CCC4=CC=C(C=C4)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1C(=O)C2=C(N1CC3=CC(=CC=C3)C(F)(F)F)C=CC(=C2)NC(=O)CCC4=CC=C(C=C4)O

> <PUBCHEM_CACTVS_TPSA>
72.9

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  11  8
10  14  8
11  13  8
11  15  8
14  19  8
15  17  8
16  20  8
16  21  8
17  19  8
20  22  8
21  26  8
22  27  8
26  27  8
28  30  8
28  31  8
30  32  8
31  33  8
32  34  8
33  34  8
7  10  8
7  8  8
8  13  8

$$$$