
 CHEMBL3616700

 77 81  0  0  0  0  0  0  0  0999 V2000
    2.9485    0.3697   -1.8506 C   0  0  0  0  0
    2.7555    0.4486   -0.3419 C   0  0  0  0  0
    3.4591    1.6654    0.3090 C   0  0  0  0  0
    3.0720    1.7752    1.7859 C   0  0  0  0  0
    2.3419    2.8808    2.2543 C   0  0  0  0  0
    1.9756    2.9716    3.6040 C   0  0  0  0  0
    2.3395    1.9648    4.5052 C   0  0  0  0  0
    3.0413    0.8483    4.0413 C   0  0  0  0  0
    3.4092    0.7601    2.6969 C   0  0  0  0  0
    1.9488    2.0951    5.9381 C   0  0  0  0  0
    0.9417    2.7174    6.2549 O   0  0  0  0  0
    2.7985    1.5009    6.8482 N   0  0  0  0  0
    2.5590    1.5477    8.2794 C   0  0  0  0  0
    1.5854    0.4674    8.7270 C   0  0  0  0  0
    1.4542    0.4778   10.2209 C   0  0  0  0  0
    2.2797    0.8721   11.0272 O   0  0  0  0  0
    0.2992   -0.0740   10.6396 O   0  0  0  0  0
    4.9228    1.6549    0.1727 N   0  0  0  0  0
    5.7593    2.7459    0.0860 C   0  0  0  0  0
    7.0462    2.2109    0.0863 C   0  0  0  0  0
    8.1369    3.0986    0.1059 C   0  0  0  0  0
    7.9097    4.4791    0.0502 C   0  0  0  0  0
    6.6178    5.0239   -0.0244 C   0  0  0  0  0
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    6.1515    9.3207   -0.3253 C   0  0  0  0  0
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    5.3943    7.1676    0.5182 C   0  0  0  0  0
    6.0448   10.8160   -0.3680 C   0  0  0  0  0
    6.8769    0.7904    0.0601 C   0  0  0  0  0
    5.5763    0.4730    0.1660 N   0  0  0  0  0
    7.8806   -0.2840   -0.0268 C   0  0  0  0  0
    9.0307   -0.2076   -0.8393 C   0  0  0  0  0
    9.9400   -1.2752   -0.8480 C   0  0  0  0  0
    9.6883   -2.4389   -0.1155 C   0  0  0  0  0
    8.5233   -2.5596    0.6463 C   0  0  0  0  0
    7.6378   -1.4725    0.6927 C   0  0  0  0  0
    8.1926   -3.8311    1.3860 C   0  0  0  0  0
    7.9672   -3.6235    2.7127 F   0  0  0  0  0
    7.0719   -4.4372    0.9053 F   0  0  0  0  0
    9.1789   -4.7694    1.3189 F   0  0  0  0  0
    9.1930    0.9159   -1.6065 O   0  0  0  0  0
   10.1523    0.8786   -2.6543 C   0  0  0  0  0
    2.4434   -0.5191   -2.2431 H   0  0  0  0  0
    4.0048    0.2958   -2.1240 H   0  0  0  0  0
    2.5236    1.2478   -2.3456 H   0  0  0  0  0
    3.1018   -0.4928    0.1033 H   0  0  0  0  0
    1.6781    0.5018   -0.1378 H   0  0  0  0  0
    3.1185    2.5649   -0.2200 H   0  0  0  0  0
    2.0464    3.6796    1.5776 H   0  0  0  0  0
    1.4084    3.8340    3.9529 H   0  0  0  0  0
    3.2916    0.0243    4.7028 H   0  0  0  0  0
    3.9611   -0.1173    2.3614 H   0  0  0  0  0
    3.6845    1.1312    6.5323 H   0  0  0  0  0
    2.1812    2.5410    8.5469 H   0  0  0  0  0
    3.5336    1.4210    8.7637 H   0  0  0  0  0
    1.9336   -0.5246    8.4183 H   0  0  0  0  0
    0.6024    0.6419    8.2761 H   0  0  0  0  0
    0.3426   -0.0169   11.6171 H   0  0  0  0  0
    9.1555    2.7255    0.1509 H   0  0  0  0  0
    8.7809    5.1317    0.0664 H   0  0  0  0  0
    4.5043    4.5142   -0.0204 H   0  0  0  0  0
    8.1369    6.8093   -1.4524 H   0  0  0  0  0
    7.9172    9.2343   -1.5670 H   0  0  0  0  0
    4.4429    9.0456    0.9671 H   0  0  0  0  0
    4.6878    6.6194    1.1370 H   0  0  0  0  0
    5.0030   11.1380   -0.2706 H   0  0  0  0  0
    6.4188   11.2077   -1.3200 H   0  0  0  0  0
    6.6287   11.2554    0.4470 H   0  0  0  0  0
   10.8557   -1.2368   -1.4299 H   0  0  0  0  0
   10.4040   -3.2590   -0.1603 H   0  0  0  0  0
    6.7267   -1.5583    1.2869 H   0  0  0  0  0
   10.0416    1.7969   -3.2392 H   0  0  0  0  0
    9.9769    0.0320   -3.3262 H   0  0  0  0  0
   11.1702    0.8633   -2.2523 H   0  0  0  0  0
  1  2  1  0  0  0
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  6  7  2  0  0  0
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  7 10  1  0  0  0
  8  9  2  0  0  0
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 18 33  1  0  0  0
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 37 38  1  0  0  0
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 45 77  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3616700

>  <PubChem CID>
122189721

>  <Formula>
C35H32F3N3O4

>  <Molecular Weight>
615.653000

>  <IUPAC Name>
3-[[4-[1-[3-[2-methoxy-5-(trifluoromethyl)phenyl]-6-(4-methylphenyl)indazol-1-yl]propyl]benzoyl]amino]propanoic acid

>  <XlogP>
7.4

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CCC(C1=CC=C(C=C1)C(=O)NCCC(=O)O)N2C3=C(C=CC(=C3)C4=CC=C(C=C4)C)C(=N2)C5=C(C=CC(=C5)C(F)(F)F)OC

>  <Isomeric SMILES>
CCC(C1=CC=C(C=C1)C(=O)NCCC(=O)O)N2C3=C(C=CC(=C3)C4=CC=C(C=C4)C)C(=N2)C5=C(C=CC(=C5)C(F)(F)F)OC

>  <InChI Std. ID>
InChI=1S/C35H32F3N3O4/c1-4-29(23-9-11-24(12-10-23)34(44)39-18-17-32(42)43)41-30-19-25(22-7-5-21(2)6-8-22)13-15-27(30)33(40-41)28-20-26(35(36,37)38)14-16-31(28)45-3/h5-16,19-20,29H,4,17-18H2,1-3H3,(H,39,44)(H,42,43)

>  <InChI Key>
ATGVOFHOFZKLPD-UHFFFAOYSA-N

