
 CHEMBL1950564

 57 61  0  0  0  0  0  0  0  0999 V2000
    1.5665   -0.5937   -1.4412 C   0  0  0  0  0
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    1.6030   -2.0771    1.2492 N   0  0  0  0  0
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    2.0516    0.1054    2.1876 C   0  0  0  0  0
    3.1131   -2.6069    4.5041 N   0  0  0  0  0
    2.9755   -3.8960    4.2280 C   0  0  0  0  0
    2.2272   -4.2256    2.7070 S   0  0  0  0  0
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    3.9218   -7.2867    5.7220 C   0  0  0  0  0
    4.2759   -6.9247    7.0261 C   0  0  0  0  0
    4.1944   -5.5774    7.3907 C   0  0  0  0  0
    3.7602   -4.6179    6.4670 C   0  0  0  0  0
    4.7966   -7.9654    7.9870 C   0  0  0  0  0
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    8.7691  -10.6917    9.0516 C   0  0  0  0  0
   10.1974  -10.9429    8.6695 C   0  0  0  0  0
   10.5946  -11.7569    7.8528 O   0  0  0  0  0
   11.0581  -10.1271    9.3067 O   0  0  0  0  0
    3.1981   -6.7564    3.5716 F   0  0  0  0  0
    0.9020   -0.7162   -2.2893 H   0  0  0  0  0
    2.3687   -1.3231   -1.4109 H   0  0  0  0  0
    1.4026    1.6078   -1.5224 H   0  0  0  0  0
    2.8634    1.0074   -0.6340 H   0  0  0  0  0
   -1.0014   -2.0128   -0.0484 H   0  0  0  0  0
   -3.4496   -1.7187   -0.0098 H   0  0  0  0  0
   -4.4326    0.5614   -0.0409 H   0  0  0  0  0
   -2.9420    2.5440   -0.0921 H   0  0  0  0  0
   -0.4951    2.2606   -0.1060 H   0  0  0  0  0
    2.9766    0.1815    4.1515 H   0  0  0  0  0
    1.9994    1.1849    2.0765 H   0  0  0  0  0
    4.0006   -8.3215    5.3972 H   0  0  0  0  0
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    4.1508   -8.8508    7.9296 H   0  0  0  0  0
    4.7313   -7.5866    9.0145 H   0  0  0  0  0
    6.7461   -7.4641    7.6861 H   0  0  0  0  0
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    8.2211  -11.6358    8.9578 H   0  0  0  0  0
    8.7273  -10.4077   10.1092 H   0  0  0  0  0
   11.9346  -10.3808    8.9478 H   0  0  0  0  0
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  2 37  1  0  0  0
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  6  7  2  0  0  0
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  9 42  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1950564

>  <PubChem CID>
44600329

>  <Formula>
C26H24FN3O2S

>  <Molecular Weight>
461.555000

>  <IUPAC Name>
4-[[3-fluoro-4-[5-(1-phenylcyclopropyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]methylamino]butanoic acid

>  <XlogP>
2.6

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1CC1(C2=CC=CC=C2)C3=NC4=C(C=C3)N=C(S4)C5=C(C=C(C=C5)CNCCCC(=O)O)F

>  <Isomeric SMILES>
C1CC1(C2=CC=CC=C2)C3=NC4=C(C=C3)N=C(S4)C5=C(C=C(C=C5)CNCCCC(=O)O)F

>  <InChI Std. ID>
InChI=1S/C26H24FN3O2S/c27-20-15-17(16-28-14-4-7-23(31)32)8-9-19(20)24-29-21-10-11-22(30-25(21)33-24)26(12-13-26)18-5-2-1-3-6-18/h1-3,5-6,8-11,15,28H,4,7,12-14,16H2,(H,31,32)

>  <InChI Key>
ADQCMQKHRUBGRF-UHFFFAOYSA-N

