
 CHEMBL205979

 74 78  0  0  0  0  0  0  0  0999 V2000
    2.7636   -5.2737   -2.8509 C   0  0  0  0  0
    3.5549   -4.1831   -2.2809 N   0  0  0  0  0
    4.5831   -3.7174   -3.2311 C   0  0  0  0  0
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    2.1994   -2.1427   -3.0211 C   0  0  0  0  0
    2.6922   -3.0566   -1.8691 C   0  0  0  0  0
    4.0771   -0.6204   -3.2554 C   0  0  0  0  0
    5.0892    0.0658   -4.1829 C   0  0  0  0  0
    5.8603    1.1455   -3.4182 C   0  0  0  0  0
    6.7928    1.8816   -4.2809 N   0  0  0  0  0
    6.3865    3.1701   -4.8763 C   0  0  0  0  0
    4.9024    3.5906   -4.7853 C   0  0  0  0  0
    4.7731    4.4513   -3.5167 C   0  0  0  0  0
    6.1241    5.1161   -3.3673 C   0  0  0  0  0
    7.1010    4.3218   -4.1923 C   0  0  0  0  0
    7.2669    4.3668   -2.7016 C   0  0  0  0  0
    6.1426    6.6227   -3.2849 C   0  0  0  0  0
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    6.1407    9.4363   -3.0839 C   0  0  0  0  0
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    6.1671   11.1977   -2.8677 S   0  0  0  0  0
    5.0199   11.5261   -2.0430 O   0  0  0  0  0
    7.5142   11.5385   -2.4509 O   0  0  0  0  0
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    8.1027    1.4662   -4.5693 C   0  0  0  0  0
    8.8426    2.1314   -5.2942 O   0  0  0  0  0
    8.4843    0.2818   -3.9738 N   0  0  0  0  0
    9.7826   -0.2730   -3.9189 C   0  0  0  0  0
   10.9432    0.4221   -4.2709 C   0  0  0  0  0
   12.1906   -0.2033   -4.1809 C   0  0  0  0  0
   12.2815   -1.5178   -3.7328 C   0  0  0  0  0
   11.1383   -2.2156   -3.3621 C   0  0  0  0  0
    9.8908   -1.5915   -3.4496 C   0  0  0  0  0
   13.4683   -2.1353   -3.6437 F   0  0  0  0  0
   13.6111    0.6672   -4.6210 Cl  0  0  0  0  0
    2.0534   -5.6557   -2.1091 H   0  0  0  0  0
    3.4124   -6.1155   -3.1183 H   0  0  0  0  0
    2.2009   -4.9799   -3.7424 H   0  0  0  0  0
    5.1198   -4.5737   -3.6584 H   0  0  0  0  0
    5.3404   -3.1616   -2.6637 H   0  0  0  0  0
    4.8855   -2.5152   -5.0166 H   0  0  0  0  0
    3.4113   -3.4236   -5.0319 H   0  0  0  0  0
    1.6413   -1.2962   -2.6016 H   0  0  0  0  0
    1.4700   -2.6954   -3.6274 H   0  0  0  0  0
    3.2592   -2.4480   -1.1534 H   0  0  0  0  0
    1.8275   -3.4284   -1.3049 H   0  0  0  0  0
    4.6006   -1.0180   -2.3789 H   0  0  0  0  0
    3.3998    0.1608   -2.8854 H   0  0  0  0  0
    4.5685    0.5053   -5.0415 H   0  0  0  0  0
    5.8019   -0.6577   -4.5899 H   0  0  0  0  0
    6.4203    0.6888   -2.5936 H   0  0  0  0  0
    5.1726    1.8369   -2.9313 H   0  0  0  0  0
    6.6700    3.1395   -5.9363 H   0  0  0  0  0
    4.1838    2.7695   -4.8173 H   0  0  0  0  0
    4.6809    4.2359   -5.6468 H   0  0  0  0  0
    3.9557    5.1715   -3.6337 H   0  0  0  0  0
    4.5487    3.8473   -2.6325 H   0  0  0  0  0
    7.8216    4.8256   -4.8205 H   0  0  0  0  0
    8.1268    4.9185   -2.3324 H   0  0  0  0  0
    7.0398    3.4925   -2.1059 H   0  0  0  0  0
    6.4084    6.6695   -1.1406 H   0  0  0  0  0
    6.4251    9.1238   -0.9628 H   0  0  0  0  0
    5.8435    9.4041   -5.2406 H   0  0  0  0  0
    5.8518    6.9648   -5.3951 H   0  0  0  0  0
    6.7014   11.6319   -5.1329 H   0  0  0  0  0
    5.9252   13.0184   -4.3269 H   0  0  0  0  0
    4.9229   11.6335   -4.8327 H   0  0  0  0  0
    7.7442   -0.3274   -3.6770 H   0  0  0  0  0
   10.9046    1.4535   -4.6071 H   0  0  0  0  0
   11.2250   -3.2379   -3.0085 H   0  0  0  0  0
    9.0088   -2.1531   -3.1526 H   0  0  0  0  0
  1  2  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  2  7  1  0  0  0
  2  3  1  0  0  0
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  3 42  1  0  0  0
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  4  5  1  0  0  0
  4 44  1  0  0  0
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  8  9  1  0  0  0
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  8 51  1  0  0  0
  9 10  1  0  0  0
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 30 31  1  0  0  0
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 31 32  2  0  0  0
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 32 72  1  0  0  0
 33 34  2  0  0  0
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 36 74  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL205979

>  <PubChem CID>
11613829

>  <Formula>
C28H36ClFN4O3S

>  <Molecular Weight>
563.129000

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

>  <XlogP>
4.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

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

>  <InChI Std. ID>
InChI=1S/C28H36ClFN4O3S/c1-32-14-16-33(17-15-32)12-3-13-34(27(35)31-21-6-9-25(30)24(29)18-21)26-10-11-28(19-23(26)28)20-4-7-22(8-5-20)38(2,36)37/h4-9,18,23,26H,3,10-17,19H2,1-2H3,(H,31,35)/t23-,26-,28-/m1/s1

>  <InChI Key>
GADPOBKQVALWOX-KODFZCBSSA-N

