
 CHEMBL3704133

 70 73  0  0  0  0  0  0  0  0999 V2000
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   14.8634    7.6731   -8.0472 C   0  0  0  0  0
   11.4990    6.1961   -9.0600 C   0  0  0  0  0
   10.7590    7.2927   -9.3786 F   0  0  0  0  0
   11.8054    5.5905  -10.2391 F   0  0  0  0  0
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    0.8659    0.7341   -5.2104 H   0  0  0  0  0
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    3.6391    2.2602   -1.7947 H   0  0  0  0  0
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    4.9682    4.3333   -1.2964 H   0  0  0  0  0
    6.3076    4.6779   -2.3833 H   0  0  0  0  0
    7.0233    3.2256   -0.5244 H   0  0  0  0  0
    5.7894    2.0501   -0.9040 H   0  0  0  0  0
    7.8223    1.1681   -1.8022 H   0  0  0  0  0
    7.2232    1.0435   -4.2704 H   0  0  0  0  0
    5.9143    0.7255   -3.1565 H   0  0  0  0  0
    6.3997    3.3117   -4.6985 H   0  0  0  0  0
    5.1356    2.1285   -4.9980 H   0  0  0  0  0
    9.2790    2.6037   -0.7194 H   0  0  0  0  0
    9.5424    4.2289   -1.3692 H   0  0  0  0  0
   11.1170    1.7406   -1.9879 H   0  0  0  0  0
    9.7328    2.5472   -4.5126 H   0  0  0  0  0
    9.4351    1.0902   -3.5513 H   0  0  0  0  0
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   14.4831    4.6058   -2.5614 H   0  0  0  0  0
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   17.1879    7.3523   -4.3146 H   0  0  0  0  0
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   13.6310    7.7422   -9.8121 H   0  0  0  0  0
   15.6360    8.2981   -8.4923 H   0  0  0  0  0
  1  2  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3704133

>  <PubChem CID>
54769307

>  <Formula>
C25H33F3N6O3

>  <Molecular Weight>
522.573000

>  <IUPAC Name>
tert-butyl N-[4-[3-[[2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexyl]carbamate

>  <XlogP>
4.0

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CC(C)(C)OC(=O)NC1CCC(CC1)N2CC(C2)NC(=O)CNC3=NC=NC4=C3C=C(C=C4)C(F)(F)F

>  <Isomeric SMILES>
CC(C)(C)OC(=O)NC1CCC(CC1)N2CC(C2)NC(=O)CNC3=NC=NC4=C3C=C(C=C4)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C25H33F3N6O3/c1-24(2,3)37-23(36)33-16-5-7-18(8-6-16)34-12-17(13-34)32-21(35)11-29-22-19-10-15(25(26,27)28)4-9-20(19)30-14-31-22/h4,9-10,14,16-18H,5-8,11-13H2,1-3H3,(H,32,35)(H,33,36)(H,29,30,31)

>  <InChI Key>
HAZIXYNHGMRKQR-UHFFFAOYSA-N

