
 CHEMBL204881

 75 79  0  0  0  0  0  0  0  0999 V2000
   -0.6562   -1.9301   -5.0828 C   0  0  0  0  0
    0.1513   -1.0410   -4.2474 N   0  0  0  0  0
    0.9445   -1.8030   -3.2603 C   0  0  0  0  0
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    1.0466   -0.2048   -5.0701 C   0  0  0  0  0
    3.8730   -0.7183   -3.7658 C   0  0  0  0  0
    4.9502    0.0632   -4.5319 C   0  0  0  0  0
    5.7333    0.9935   -3.6003 C   0  0  0  0  0
    6.6101    1.9063   -4.3503 N   0  0  0  0  0
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    4.6890    4.3849   -3.2651 C   0  0  0  0  0
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   11.8761    3.0755   -7.0217 C   0  0  0  0  0
   10.5457    3.1133   -6.6125 C   0  0  0  0  0
   13.9467    1.9722   -7.0705 F   0  0  0  0  0
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   14.1567    0.1925   -4.8396 F   0  0  0  0  0
   12.4593   -1.1574   -4.7995 F   0  0  0  0  0
   -1.2584   -1.3463   -5.7885 H   0  0  0  0  0
   -1.3649   -2.4931   -4.4654 H   0  0  0  0  0
   -0.0606   -2.6471   -5.6565 H   0  0  0  0  0
    0.3099   -2.5465   -2.7611 H   0  0  0  0  0
    1.2479   -1.1060   -2.4690 H   0  0  0  0  0
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    1.9004   -3.3441   -4.4502 H   0  0  0  0  0
    2.8764   -0.2534   -6.2381 H   0  0  0  0  0
    1.9385   -1.7001   -6.3628 H   0  0  0  0  0
    1.3868    0.6369   -4.4536 H   0  0  0  0  0
    0.4844    0.2532   -5.8934 H   0  0  0  0  0
    4.3866   -1.3086   -2.9954 H   0  0  0  0  0
    3.2171   -0.0182   -3.2358 H   0  0  0  0  0
    4.5005    0.6637   -5.3274 H   0  0  0  0  0
    5.6407   -0.6350   -5.0211 H   0  0  0  0  0
    6.3359    0.3869   -2.9134 H   0  0  0  0  0
    5.0687    1.5756   -2.9570 H   0  0  0  0  0
    6.1326    3.0899   -5.9975 H   0  0  0  0  0
    3.8948    2.7207   -4.4671 H   0  0  0  0  0
    4.2189    4.2043   -5.3469 H   0  0  0  0  0
    3.8292    5.0600   -3.1941 H   0  0  0  0  0
    4.6915    3.7499   -2.3731 H   0  0  0  0  0
    7.3510    4.9274   -5.1589 H   0  0  0  0  0
    8.1715    5.0497   -2.7629 H   0  0  0  0  0
    7.2342    3.5625   -2.3343 H   0  0  0  0  0
    5.6278    6.5475   -1.1224 H   0  0  0  0  0
    5.5559    8.9574   -0.7910 H   0  0  0  0  0
    6.2815    9.5525   -4.9917 H   0  0  0  0  0
    6.3273    7.1160   -5.3271 H   0  0  0  0  0
    5.1739   12.4565   -1.8496 H   0  0  0  0  0
    5.7895   11.1950   -0.7784 H   0  0  0  0  0
    4.1949   11.0034   -1.6049 H   0  0  0  0  0
    8.2119    3.0468   -5.8030 H   0  0  0  0  0
   10.4305    0.1727   -4.8895 H   0  0  0  0  0
   12.2975    3.8827   -7.6129 H   0  0  0  0  0
    9.9405    3.9722   -6.8928 H   0  0  0  0  0
  1  2  1  0  0  0
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 31 32  2  0  0  0
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 36 37  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL204881

>  <PubChem CID>
11504906

>  <Formula>
C29H36F4N4O2

>  <Molecular Weight>
548.627000

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

>  <XlogP>
5.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
8

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

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

>  <InChI Std. ID>
InChI=1S/C29H36F4N4O2/c1-35-14-16-36(17-15-35)12-3-13-37(27(38)34-21-6-9-25(30)23(18-21)29(31,32)33)26-10-11-28(19-24(26)28)20-4-7-22(39-2)8-5-20/h4-9,18,24,26H,3,10-17,19H2,1-2H3,(H,34,38)/t24-,26-,28-/m1/s1

>  <InChI Key>
HJNSJDPMBGSSML-OROMBRFGSA-N

