
 CHEMBL389054

 75 78  0  0  0  0  0  0  0  0999 V2000
    9.5187   -1.3594    1.8363 C   0  0  0  0  0
    8.1222   -0.9187    2.3098 C   0  0  0  0  0
    7.0473   -1.8066    1.6587 C   0  0  0  0  0
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    7.8759    0.5155    2.0560 N   0  0  0  0  0
    7.8683    0.9068    0.6494 C   0  0  0  0  0
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    7.1371    5.1095   -0.0726 C   0  0  0  0  0
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    7.2465    7.4124    0.6608 N   0  0  0  0  0
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    9.0372   10.5354    1.6754 C   0  0  0  0  0
    9.0986   11.1713    3.0564 C   0  0  0  0  0
   10.0765   10.8008    3.9930 C   0  0  0  0  0
   10.1103   11.3833    5.2610 C   0  0  0  0  0
    9.1410   12.3141    5.6247 C   0  0  0  0  0
    8.1396   12.6629    4.7214 C   0  0  0  0  0
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   10.3472   10.4532    0.9801 N   0  0  0  0  0
   11.1092   11.8902    0.5178 S   0  0  0  0  0
   11.9418   11.5611   -0.6186 O   0  0  0  0  0
   10.1182   12.9407    0.4582 O   0  0  0  0  0
   12.2075   12.1921    1.8765 C   0  0  0  0  0
   12.0777   13.3550    2.6376 C   0  0  0  0  0
   12.8406   13.5008    3.7979 C   0  0  0  0  0
   13.7332   12.4913    4.1978 C   0  0  0  0  0
   13.8947   11.3564    3.3838 C   0  0  0  0  0
   13.1391   11.2077    2.2213 C   0  0  0  0  0
   14.4682   12.5790    5.5134 C   0  0  0  0  0
   14.0782   11.6007    6.3797 F   0  0  0  0  0
   15.8152   12.4400    5.3765 F   0  0  0  0  0
   14.2755   13.7547    6.1730 F   0  0  0  0  0
   10.3044   -0.7325    2.2731 H   0  0  0  0  0
    9.6174   -1.3153    0.7468 H   0  0  0  0  0
    9.7223   -2.3954    2.1318 H   0  0  0  0  0
    7.1108   -1.7952    0.5655 H   0  0  0  0  0
    6.0391   -1.4841    1.9434 H   0  0  0  0  0
    7.1590   -2.8510    1.9725 H   0  0  0  0  0
    8.8030   -0.5164    4.3575 H   0  0  0  0  0
    8.2191   -2.1644    4.1072 H   0  0  0  0  0
    7.0640   -0.8324    4.2296 H   0  0  0  0  0
    8.5732    1.0749    2.5459 H   0  0  0  0  0
    7.0872    0.3753    0.0947 H   0  0  0  0  0
    8.8199    0.6628    0.1642 H   0  0  0  0  0
    5.4682    2.2188    0.5937 H   0  0  0  0  0
    9.2928    5.2917   -0.1382 H   0  0  0  0  0
    9.7148    2.9166    0.3480 H   0  0  0  0  0
    7.5286    6.7926   -1.3157 H   0  0  0  0  0
    5.1900    7.8165   -0.9281 H   0  0  0  0  0
    5.3044    6.3301   -1.8844 H   0  0  0  0  0
    3.4817    6.1700   -0.2308 H   0  0  0  0  0
    4.6065    6.4078    1.1039 H   0  0  0  0  0
    6.9300    7.1344    1.5817 H   0  0  0  0  0
    9.1516    8.4724    2.3974 H   0  0  0  0  0
    7.5246    9.1753    2.4403 H   0  0  0  0  0
    8.3542   11.1020    1.0284 H   0  0  0  0  0
   10.8356   10.0671    3.7307 H   0  0  0  0  0
   10.8959   11.1125    5.9622 H   0  0  0  0  0
    9.1639   12.7649    6.6133 H   0  0  0  0  0
    7.3727   13.3771    5.0112 H   0  0  0  0  0
    7.3318   12.3918    2.7520 H   0  0  0  0  0
   10.3257    9.8323    0.1594 H   0  0  0  0  0
   11.3542   14.1210    2.3661 H   0  0  0  0  0
   12.7035   14.3898    4.4125 H   0  0  0  0  0
   14.5871   10.5677    3.6754 H   0  0  0  0  0
   13.2410   10.3108    1.6138 H   0  0  0  0  0
  1  2  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL389054

>  <PubChem CID>
16220989

>  <Formula>
C30H34F3N3O4S

>  <Molecular Weight>
589.674000

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

>  <XlogP>
4.5

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CC(C)(C)NCC1=CC2=C(C=C1)C(CCO2)NC(=O)CC(C3=CC=CC=C3)NS(=O)(=O)C4=CC=C(C=C4)C(F)(F)F

>  <Isomeric SMILES>
CC(C)(C)NCC1=CC2=C(C=C1)[C@@H](CCO2)NC(=O)C[C@H](C3=CC=CC=C3)NS(=O)(=O)C4=CC=C(C=C4)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C30H34F3N3O4S/c1-29(2,3)34-19-20-9-14-24-25(15-16-40-27(24)17-20)35-28(37)18-26(21-7-5-4-6-8-21)36-41(38,39)23-12-10-22(11-13-23)30(31,32)33/h4-14,17,25-26,34,36H,15-16,18-19H2,1-3H3,(H,35,37)/t25-,26-/m1/s1

>  <InChI Key>
BPKYYZPRHKGIFL-CLJLJLNGSA-N

