
 CHEMBL383432

 72 76  0  0  0  0  0  0  0  0999 V2000
   -0.7268   -1.8518   -4.0535 C   0  0  0  0  0
    0.1823   -0.9296   -3.3736 N   0  0  0  0  0
    1.1101   -1.6537   -2.4803 C   0  0  0  0  0
    2.2898   -2.3681   -3.1890 C   0  0  0  0  0
    3.0652   -1.5140   -4.1199 N   0  0  0  0  0
    2.1127   -0.8575   -5.0393 C   0  0  0  0  0
    0.9452   -0.1177   -4.3422 C   0  0  0  0  0
    3.9119   -0.5666   -3.3728 C   0  0  0  0  0
    4.9064    0.2027   -4.2542 C   0  0  0  0  0
    5.7712    1.1316   -3.3941 C   0  0  0  0  0
    6.6742    1.9663   -4.1963 N   0  0  0  0  0
    6.1890    3.2544   -4.7505 C   0  0  0  0  0
    4.7672    3.7312   -4.3656 C   0  0  0  0  0
    4.9323    4.5704   -3.0863 C   0  0  0  0  0
    6.2865    5.2272   -3.2456 C   0  0  0  0  0
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    7.5400    4.4648   -2.8459 C   0  0  0  0  0
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    6.5224    9.5796   -3.2251 C   0  0  0  0  0
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    6.9501    7.4345   -2.1787 C   0  0  0  0  0
    6.7215   10.9239   -3.1090 O   0  0  0  0  0
    6.4576   11.7314   -4.2425 C   0  0  0  0  0
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    7.9082    1.3691   -4.5231 C   0  0  0  0  0
    8.2103    0.2560   -4.0945 O   0  0  0  0  0
    8.7372    2.1287   -5.3178 N   0  0  0  0  0
   10.0710    1.8657   -5.6978 C   0  0  0  0  0
   10.7883    0.7228   -5.3317 C   0  0  0  0  0
   12.1142    0.5629   -5.7479 C   0  0  0  0  0
   12.7263    1.5426   -6.5251 C   0  0  0  0  0
   12.0277    2.6848   -6.8941 C   0  0  0  0  0
   10.7033    2.8445   -6.4819 C   0  0  0  0  0
   13.9973    1.4068   -6.9309 F   0  0  0  0  0
   12.9838   -0.8524   -5.2899 Cl  0  0  0  0  0
   -1.4339   -1.2966   -4.6802 H   0  0  0  0  0
   -1.3298   -2.4001   -3.3211 H   0  0  0  0  0
   -0.2113   -2.5816   -4.6857 H   0  0  0  0  0
    0.5577   -2.3809   -1.8717 H   0  0  0  0  0
    1.5151   -0.9293   -1.7626 H   0  0  0  0  0
    2.9551   -2.8079   -2.4354 H   0  0  0  0  0
    1.8988   -3.2211   -3.7586 H   0  0  0  0  0
    2.6276   -0.1693   -5.7170 H   0  0  0  0  0
    1.6978   -1.6311   -5.6990 H   0  0  0  0  0
    1.3433    0.7557   -3.8106 H   0  0  0  0  0
    0.2706    0.2943   -5.1031 H   0  0  0  0  0
    4.5035   -1.1336   -2.6417 H   0  0  0  0  0
    3.3092    0.1459   -2.7981 H   0  0  0  0  0
    4.3829    0.7978   -5.0082 H   0  0  0  0  0
    5.5454   -0.5029   -4.7993 H   0  0  0  0  0
    6.3643    0.5226   -2.7005 H   0  0  0  0  0
    5.1581    1.7683   -2.7522 H   0  0  0  0  0
    6.2459    3.1706   -5.8427 H   0  0  0  0  0
    4.0166    2.9456   -4.2627 H   0  0  0  0  0
    4.4098    4.4013   -5.1603 H   0  0  0  0  0
    4.1145    5.2933   -2.9967 H   0  0  0  0  0
    4.9191    3.9408   -2.1907 H   0  0  0  0  0
    7.5729    4.9431   -5.0423 H   0  0  0  0  0
    8.4684    5.0001   -2.6756 H   0  0  0  0  0
    7.4309    3.5981   -2.2037 H   0  0  0  0  0
    5.2828    7.0258   -5.0966 H   0  0  0  0  0
    5.4041    9.4558   -5.0855 H   0  0  0  0  0
    7.5455    9.3246   -1.3456 H   0  0  0  0  0
    7.3754    6.8797   -1.3445 H   0  0  0  0  0
    8.3604    2.9914   -5.6603 H   0  0  0  0  0
   10.3422   -0.0573   -4.7236 H   0  0  0  0  0
   12.5180    3.4432   -7.4966 H   0  0  0  0  0
   10.1757    3.7492   -6.7757 H   0  0  0  0  0
  1  2  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  1 42  1  0  0  0
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  2  3  1  0  0  0
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  5  8  1  0  0  0
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  9 10  1  0  0  0
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  9 54  1  0  0  0
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 34 35  2  0  0  0
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 37 72  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL383432

>  <PubChem CID>
10312052

>  <Formula>
C28H33ClF4N4O2

>  <Molecular Weight>
569.042000

>  <IUPAC Name>
3-(3-chloro-4-fluorophenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-[(1S,4R,5S)-1-[4-(trifluoromethoxy)phenyl]-4-bicyclo[3.1.0]hexanyl]urea

>  <XlogP>
5.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CN1CCN(CC1)CCCN(C2CCC3(C2C3)C4=CC=C(C=C4)OC(F)(F)F)C(=O)NC5=CC(=C(C=C5)F)Cl

>  <Isomeric SMILES>
CN1CCN(CC1)CCCN([C@@H]2CC[C@]3([C@@H]2C3)C4=CC=C(C=C4)OC(F)(F)F)C(=O)NC5=CC(=C(C=C5)F)Cl

>  <InChI Std. ID>
InChI=1S/C28H33ClF4N4O2/c1-35-13-15-36(16-14-35)11-2-12-37(26(38)34-20-5-8-24(30)23(29)17-20)25-9-10-27(18-22(25)27)19-3-6-21(7-4-19)39-28(31,32)33/h3-8,17,22,25H,2,9-16,18H2,1H3,(H,34,38)/t22-,25-,27-/m1/s1

>  <InChI Key>
CUAOLPFNRIMUNG-AVPJRLCVSA-N

