
 CHEMBL227870

 73 76  0  0  0  0  0  0  0  0999 V2000
   11.1016   -2.7508    0.1102 C   0  0  0  0  0
   10.1243   -2.1212    0.9291 O   0  0  0  0  0
   10.0785   -0.7109    0.6979 C   0  0  0  0  0
    9.0154   -0.0886    1.6118 C   0  0  0  0  0
    8.8872    1.3532    1.3736 N   0  0  0  0  0
    7.9355    1.9581    2.3114 C   0  0  0  0  0
    7.7947    3.4609    2.1612 C   0  0  0  0  0
    6.7843    4.1178    2.8857 C   0  0  0  0  0
    6.6303    5.5061    2.8184 C   0  0  0  0  0
    7.4697    6.2703    2.0054 C   0  0  0  0  0
    8.4851    5.6243    1.2845 C   0  0  0  0  0
    8.6500    4.2387    1.3689 C   0  0  0  0  0
    7.3422    7.7732    1.9476 C   0  0  0  0  0
    5.9714    8.1984    2.4625 C   0  0  0  0  0
    5.6609    7.4524    3.7493 C   0  0  0  0  0
    5.6141    6.0337    3.5686 O   0  0  0  0  0
    8.4256    8.3556    2.7269 N   0  0  0  0  0
    9.0043    9.5688    2.4195 C   0  0  0  0  0
    8.5004   10.4168    1.6917 O   0  0  0  0  0
   10.3097    9.7760    3.1527 C   0  0  0  0  0
   11.3242   10.6581    2.4067 C   0  0  0  0  0
   12.2250   11.3050    3.4712 C   0  0  0  0  0
   12.2423   12.6958    3.6558 C   0  0  0  0  0
   13.0528   13.2642    4.6441 C   0  0  0  0  0
   13.8447   12.4488    5.4462 C   0  0  0  0  0
   13.8473   11.0711    5.2804 C   0  0  0  0  0
   13.0422   10.5007    4.2955 C   0  0  0  0  0
   14.6149   12.9994    6.3930 F   0  0  0  0  0
   12.1986    9.8608    1.5204 N   0  0  0  0  0
   11.7423    9.2632    0.0299 S   0  0  0  0  0
   12.8488    8.4304   -0.3894 O   0  0  0  0  0
   10.4057    8.7262    0.1048 O   0  0  0  0  0
   11.7282   10.6886   -1.0348 C   0  0  0  0  0
   12.7735   10.8558   -1.9519 C   0  0  0  0  0
   12.7600   11.9328   -2.8362 C   0  0  0  0  0
   11.7085   12.8484   -2.8013 C   0  0  0  0  0
   10.6489   12.6905   -1.8914 C   0  0  0  0  0
   10.6548   11.5855   -1.0188 C   0  0  0  0  0
    9.5184   13.6920   -1.8457 C   0  0  0  0  0
    8.3127   13.1407   -2.1479 F   0  0  0  0  0
    9.3823   14.2571   -0.6141 F   0  0  0  0  0
    9.6815   14.7323   -2.7120 F   0  0  0  0  0
   11.1044   -3.8203    0.3365 H   0  0  0  0  0
   12.0970   -2.3469    0.3197 H   0  0  0  0  0
   10.8563   -2.6183   -0.9481 H   0  0  0  0  0
    9.8288   -0.5264   -0.3538 H   0  0  0  0  0
   11.0612   -0.2738    0.9127 H   0  0  0  0  0
    9.2962   -0.2855    2.6540 H   0  0  0  0  0
    8.0556   -0.5931    1.4442 H   0  0  0  0  0
    8.5402    1.5055    0.4265 H   0  0  0  0  0
    8.2566    1.7584    3.3410 H   0  0  0  0  0
    6.9476    1.5045    2.1619 H   0  0  0  0  0
    6.1152    3.5462    3.5254 H   0  0  0  0  0
    9.1635    6.2039    0.6593 H   0  0  0  0  0
    9.4629    3.7778    0.8120 H   0  0  0  0  0
    7.4435    8.1126    0.9090 H   0  0  0  0  0
    5.9218    9.2809    2.6223 H   0  0  0  0  0
    5.2127    7.9352    1.7133 H   0  0  0  0  0
    4.6749    7.7580    4.1156 H   0  0  0  0  0
    6.3822    7.6870    4.5419 H   0  0  0  0  0
    8.9372    7.7140    3.3202 H   0  0  0  0  0
   10.7593    8.8035    3.3905 H   0  0  0  0  0
   10.0211   10.2391    4.1065 H   0  0  0  0  0
   10.8387   11.4538    1.8342 H   0  0  0  0  0
   11.6233   13.3473    3.0425 H   0  0  0  0  0
   13.0700   14.3383    4.7985 H   0  0  0  0  0
   14.4708   10.4509    5.9173 H   0  0  0  0  0
   13.0503    9.4183    4.1747 H   0  0  0  0  0
   13.1962   10.0694    1.5629 H   0  0  0  0  0
   13.5940   10.1422   -2.0010 H   0  0  0  0  0
   13.5652   12.0543   -3.5576 H   0  0  0  0  0
   11.7152   13.6871   -3.4981 H   0  0  0  0  0
    9.8166   11.4303   -0.3393 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL227870

>  <PubChem CID>
16221056

>  <Formula>
C29H31F4N3O5S

>  <Molecular Weight>
609.637000

>  <IUPAC Name>
(3R)-3-(4-fluorophenyl)-N-[(4R)-7-[(2-methoxyethylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide

>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
11

>  <Canonical SMILES>
COCCNCC1=CC2=C(C=C1)C(CCO2)NC(=O)CC(C3=CC=C(C=C3)F)NS(=O)(=O)C4=CC=CC(=C4)C(F)(F)F

>  <Isomeric SMILES>
COCCNCC1=CC2=C(C=C1)[C@@H](CCO2)NC(=O)C[C@H](C3=CC=C(C=C3)F)NS(=O)(=O)C4=CC=CC(=C4)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C29H31F4N3O5S/c1-40-14-12-34-18-19-5-10-24-25(11-13-41-27(24)15-19)35-28(37)17-26(20-6-8-22(30)9-7-20)36-42(38,39)23-4-2-3-21(16-23)29(31,32)33/h2-10,15-16,25-26,34,36H,11-14,17-18H2,1H3,(H,35,37)/t25-,26-/m1/s1

>  <InChI Key>
DOOVVKGISQQLQL-CLJLJLNGSA-N

