
 CHEMBL3616586

 82 86  0  0  0  0  0  0  0  0999 V2000
    3.0979   -0.3302    3.5840 C   0  0  0  0  0
    3.5573   -0.0848    2.1565 C   0  0  0  0  0
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    3.5073   -0.6713   -3.5730 H   0  0  0  0  0
    4.9223    0.1174   -1.7179 H   0  0  0  0  0
   -0.3662    0.2552   -5.4725 H   0  0  0  0  0
    0.8771    2.6366   -4.1667 H   0  0  0  0  0
   -0.3953    2.6242   -5.3883 H   0  0  0  0  0
    1.2369    1.7333   -7.0874 H   0  0  0  0  0
    2.5045    1.6986   -5.8762 H   0  0  0  0  0
    3.0464    5.0434   -6.0817 H   0  0  0  0  0
    6.8331    2.4372    0.0110 H   0  0  0  0  0
    2.1068    3.8218    1.0073 H   0  0  0  0  0
    2.9296    7.9158    0.0232 H   0  0  0  0  0
    5.2760    7.3602   -0.4234 H   0  0  0  0  0
    0.7691    5.3717    2.7125 H   0  0  0  0  0
   -1.6595    5.7283    2.9105 H   0  0  0  0  0
   -1.7206    7.4819   -1.0225 H   0  0  0  0  0
    0.6739    7.1089   -1.2325 H   0  0  0  0  0
   -5.0724    6.8347    0.3228 H   0  0  0  0  0
   -3.8275    6.1986   -0.7585 H   0  0  0  0  0
   -3.8853    7.9578   -0.3532 H   0  0  0  0  0
   10.5328    4.9426   -2.2334 H   0  0  0  0  0
   11.0466    7.0188   -1.0534 H   0  0  0  0  0
    7.2614    6.8212    0.9771 H   0  0  0  0  0
    8.9220    1.6035   -2.3440 H   0  0  0  0  0
    9.9495    2.4997   -1.2182 H   0  0  0  0  0
    9.9797    2.8666   -2.9839 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3616586

>  <PubChem CID>
122189575

>  <Formula>
C37H35F3N2O5

>  <Molecular Weight>
644.691000

>  <IUPAC Name>
3-[[4-[1-[6-(4-methoxyphenyl)-3-[2-methoxy-5-(trifluoromethyl)phenyl]indol-1-yl]butyl]benzoyl]amino]propanoic acid

>  <XlogP>
7.7

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CCCC(C1=CC=C(C=C1)C(=O)NCCC(=O)O)N2C=C(C3=C2C=C(C=C3)C4=CC=C(C=C4)OC)C5=C(C=CC(=C5)C(F)(F)F)OC

>  <Isomeric SMILES>
CCCC(C1=CC=C(C=C1)C(=O)NCCC(=O)O)N2C=C(C3=C2C=C(C=C3)C4=CC=C(C=C4)OC)C5=C(C=CC(=C5)C(F)(F)F)OC

>  <InChI Std. ID>
InChI=1S/C37H35F3N2O5/c1-4-5-32(24-6-8-25(9-7-24)36(45)41-19-18-35(43)44)42-22-31(30-21-27(37(38,39)40)13-17-34(30)47-3)29-16-12-26(20-33(29)42)23-10-14-28(46-2)15-11-23/h6-17,20-22,32H,4-5,18-19H2,1-3H3,(H,41,45)(H,43,44)

>  <InChI Key>
BZGPVCYWDARBEG-UHFFFAOYSA-N

