
 SCHEMBL9999077

 78 82  0  0  0  0  0  0  0  0999 V2000
    0.8875    7.9639    2.9781 C   0  0  0  0  0
    0.7153    6.6196    2.5455 O   0  0  0  0  0
    1.6349    6.1506    1.6472 C   0  0  0  0  0
    1.2482    4.9996    0.9572 C   0  0  0  0  0
    2.0932    4.4169    0.0060 C   0  0  0  0  0
    3.3472    4.9949   -0.2740 C   0  0  0  0  0
    3.7325    6.1376    0.4450 C   0  0  0  0  0
    2.8858    6.7087    1.4004 C   0  0  0  0  0
    4.2322    4.3551   -1.3219 C   0  0  0  0  0
    5.5196    4.9957   -1.5200 N   0  0  0  0  0
    6.6444    4.5785   -0.8454 C   0  0  0  0  0
    6.6131    3.6905   -0.0013 O   0  0  0  0  0
    7.9323    5.3213   -1.2300 C   0  0  0  0  0
    9.1301    4.8701   -0.3819 C   0  0  0  0  0
    9.6174    3.4575   -0.7304 C   0  0  0  0  0
    9.9093    3.2364   -2.2338 C   0  0  0  0  0
    8.6956    3.7355   -3.0541 C   0  0  0  0  0
    8.2682    5.1647   -2.7169 C   0  0  0  0  0
   11.1635    3.9215   -2.6284 N   0  0  0  0  0
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   14.0892    3.1679   -3.9259 N   0  0  0  0  0
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   19.0368    3.2379   -5.2010 N   0  0  0  0  0
   20.2587    3.2898   -5.7445 C   0  0  0  0  0
   21.3594    2.6856   -5.2840 N   0  0  0  0  0
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   20.0042    1.8456   -3.4880 C   0  0  0  0  0
   19.9453    1.0839   -2.2890 C   0  0  0  0  0
   21.0761    0.4335   -1.7777 C   0  0  0  0  0
   22.2823    0.5694   -2.4687 C   0  0  0  0  0
   22.3422    1.3342   -3.6390 C   0  0  0  0  0
   21.0064   -0.3924   -0.5163 C   0  0  0  0  0
   21.4472   -1.6667   -0.7071 F   0  0  0  0  0
   21.7709    0.1226    0.4850 F   0  0  0  0  0
   19.7484   -0.5059   -0.0082 F   0  0  0  0  0
    1.7640    3.3026   -0.7261 O   0  0  0  0  0
    0.7974    2.4330   -0.1444 C   0  0  0  0  0
    0.0149    8.2349    3.5801 H   0  0  0  0  0
    0.9317    8.6510    2.1260 H   0  0  0  0  0
    1.7731    8.0646    3.6135 H   0  0  0  0  0
    0.2665    4.5888    1.1690 H   0  0  0  0  0
    4.7060    6.5929    0.2837 H   0  0  0  0  0
    3.2399    7.5796    1.9413 H   0  0  0  0  0
    3.7220    4.3986   -2.2910 H   0  0  0  0  0
    4.4003    3.3028   -1.0647 H   0  0  0  0  0
    5.5567    5.8102   -2.1157 H   0  0  0  0  0
    7.7454    6.3824   -1.0171 H   0  0  0  0  0
    8.8735    4.9082    0.6842 H   0  0  0  0  0
    9.9557    5.5787   -0.5264 H   0  0  0  0  0
   10.4967    3.2329   -0.1163 H   0  0  0  0  0
    8.8622    2.7252   -0.4211 H   0  0  0  0  0
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    8.8879    3.6731   -4.1306 H   0  0  0  0  0
    7.8515    3.0577   -2.8714 H   0  0  0  0  0
    9.0753    5.8599   -2.9800 H   0  0  0  0  0
    7.4130    5.4384   -3.3447 H   0  0  0  0  0
   12.1470    2.3845   -1.3769 H   0  0  0  0  0
   13.0578    3.8848   -1.5882 H   0  0  0  0  0
   12.5983    1.6536   -3.6243 H   0  0  0  0  0
   11.8568    4.4310   -4.6025 H   0  0  0  0  0
   10.8715    2.9643   -4.5976 H   0  0  0  0  0
   14.2121    4.0965   -4.3134 H   0  0  0  0  0
   16.5150    4.0671   -4.1778 H   0  0  0  0  0
   16.5646    2.6648   -5.2954 H   0  0  0  0  0
   17.4260    1.4658   -3.2059 H   0  0  0  0  0
   20.3673    3.8781   -6.6498 H   0  0  0  0  0
   19.0023    1.0025   -1.7481 H   0  0  0  0  0
   23.1849    0.0827   -2.1019 H   0  0  0  0  0
   23.2927    1.4307   -4.1609 H   0  0  0  0  0
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M  END

>  <Chemical Name>
SCHEMBL9999077

>  <PubChem CID>
68004013

>  <Formula>
C30H35F3N6O4

>  <Molecular Weight>
600.643000

>  <IUPAC Name>
N-[(2,4-dimethoxyphenyl)methyl]-4-[3-[[2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexane-1-carboxamide

>  <XlogP>
4.0

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
11

>  <Canonical SMILES>
COC1=CC(=C(C=C1)CNC(=O)C2CCC(CC2)N3CC(C3)NC(=O)CNC4=NC=NC5=C4C=C(C=C5)C(F)(F)F)OC

>  <Isomeric SMILES>
COC1=CC(=C(C=C1)CNC(=O)C2CCC(CC2)N3CC(C3)NC(=O)CNC4=NC=NC5=C4C=C(C=C5)C(F)(F)F)OC

>  <InChI Std. ID>
InChI=1S/C30H35F3N6O4/c1-42-23-9-5-19(26(12-23)43-2)13-35-29(41)18-3-7-22(8-4-18)39-15-21(16-39)38-27(40)14-34-28-24-11-20(30(31,32)33)6-10-25(24)36-17-37-28/h5-6,9-12,17-18,21-22H,3-4,7-8,13-16H2,1-2H3,(H,35,41)(H,38,40)(H,34,36,37)

>  <InChI Key>
LWXANGVPWSBMCN-UHFFFAOYSA-N

