
 CHEMBL383340

 75 79  0  0  0  0  0  0  0  0999 V2000
   11.3351   -1.0205  -16.0045 C   0  0  0  0  0
   10.4318    0.0521  -15.4443 C   0  0  0  0  0
    9.9100    0.8746  -16.1872 O   0  0  0  0  0
   10.2644   -0.0573  -14.0747 N   0  0  0  0  0
    9.5258    0.7976  -13.2300 C   0  0  0  0  0
    8.9010    1.9642  -13.6597 C   0  0  0  0  0
    8.2266    2.7754  -12.7465 C   0  0  0  0  0
    8.1764    2.4259  -11.3956 C   0  0  0  0  0
    8.7812    1.2522  -10.9228 C   0  0  0  0  0
    9.4506    0.4518  -11.8717 C   0  0  0  0  0
    8.8027    0.8702   -9.4569 C   0  0  0  0  0
   10.1338    1.0155   -8.7451 C   0  0  0  0  0
    9.8562    2.1591   -7.7752 C   0  0  0  0  0
    8.4297    1.8818   -7.2314 C   0  0  0  0  0
    7.7367    1.3318   -8.4788 C   0  0  0  0  0
    7.7933   -0.1111   -8.9195 C   0  0  0  0  0
    8.2155    1.0096   -6.0423 N   0  0  0  0  0
    6.8239    0.6127   -5.7549 C   0  0  0  0  0
    5.9984    1.7340   -5.1160 C   0  0  0  0  0
    4.5920    1.2373   -4.7544 C   0  0  0  0  0
    3.8077    2.2258   -3.9983 N   0  0  0  0  0
    2.5342    1.6234   -3.5414 C   0  0  0  0  0
    1.5932    2.6301   -2.8349 C   0  0  0  0  0
    1.3147    3.8620   -3.5970 N   0  0  0  0  0
    2.5941    4.4376   -4.0494 C   0  0  0  0  0
    3.5314    3.4480   -4.7813 C   0  0  0  0  0
    0.4069    3.6161   -4.7152 C   0  0  0  0  0
    9.2251    0.8747   -5.0918 C   0  0  0  0  0
   10.4012    1.1369   -5.3298 O   0  0  0  0  0
    8.8364    0.4529   -3.8294 N   0  0  0  0  0
    9.7715    0.3008   -2.7765 C   0  0  0  0  0
   11.0481   -0.2365   -2.9945 C   0  0  0  0  0
   11.9816   -0.2683   -1.9583 C   0  0  0  0  0
   11.6378    0.2281   -0.7054 C   0  0  0  0  0
   10.3584    0.7218   -0.4668 C   0  0  0  0  0
    9.4150    0.7390   -1.4967 C   0  0  0  0  0
   12.5324    0.2429    0.2958 F   0  0  0  0  0
   13.5524   -0.9096   -2.2513 Cl  0  0  0  0  0
   12.0737   -1.3456  -15.2661 H   0  0  0  0  0
   11.8753   -0.6201  -16.8668 H   0  0  0  0  0
   10.7292   -1.8746  -16.3154 H   0  0  0  0  0
   10.7142   -0.8438  -13.6222 H   0  0  0  0  0
    8.9331    2.2846  -14.6966 H   0  0  0  0  0
    7.7525    3.6914  -13.0896 H   0  0  0  0  0
    7.6681    3.0951  -10.7065 H   0  0  0  0  0
    9.9421   -0.4518  -11.5146 H   0  0  0  0  0
   10.9597    1.2611   -9.4194 H   0  0  0  0  0
   10.3925    0.0947   -8.2100 H   0  0  0  0  0
   10.6603    2.3228   -7.0622 H   0  0  0  0  0
    9.8137    3.0888   -8.3635 H   0  0  0  0  0
    7.9909    2.8515   -6.9638 H   0  0  0  0  0
    6.9114    1.9419   -8.8133 H   0  0  0  0  0
    8.1284   -0.8634   -8.2150 H   0  0  0  0  0
    7.0080   -0.4580   -9.5826 H   0  0  0  0  0
    6.8365   -0.2677   -5.1010 H   0  0  0  0  0
    6.3382    0.2795   -6.6773 H   0  0  0  0  0
    5.9371    2.5704   -5.8201 H   0  0  0  0  0
    6.4977    2.1163   -4.2179 H   0  0  0  0  0
    4.7035    0.3369   -4.1361 H   0  0  0  0  0
    4.0622    0.9342   -5.6671 H   0  0  0  0  0
    2.7551    0.8169   -2.8316 H   0  0  0  0  0
    2.0025    1.1699   -4.3875 H   0  0  0  0  0
    0.6529    2.1299   -2.5712 H   0  0  0  0  0
    2.0489    2.9207   -1.8791 H   0  0  0  0  0
    2.4104    5.3094   -4.6897 H   0  0  0  0  0
    3.1201    4.8283   -3.1677 H   0  0  0  0  0
    3.0984    3.1882   -5.7557 H   0  0  0  0  0
    4.4682    3.9822   -4.9742 H   0  0  0  0  0
    0.2079    4.5471   -5.2573 H   0  0  0  0  0
   -0.5609    3.2589   -4.3460 H   0  0  0  0  0
    0.7873    2.8822   -5.4330 H   0  0  0  0  0
    7.9162    0.7466   -3.5473 H   0  0  0  0  0
   11.3268   -0.6169   -3.9723 H   0  0  0  0  0
   10.1129    1.1114    0.5188 H   0  0  0  0  0
    8.4305    1.1562   -1.3013 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  4  1  0  0  0
  2  3  2  0  0  0
  4  5  1  0  0  0
  4 42  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 43  1  0  0  0
  7  8  2  0  0  0
  7 44  1  0  0  0
  8  9  1  0  0  0
  8 45  1  0  0  0
  9 10  2  0  0  0
  9 11  1  0  0  0
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 20 21  1  0  0  0
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 21 26  1  0  0  0
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 22 23  1  0  0  0
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 23 24  1  0  0  0
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 24 27  1  0  0  0
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 28 30  1  0  0  0
 28 29  2  0  0  0
 30 31  1  0  0  0
 30 72  1  0  0  0
 31 32  2  0  0  0
 31 36  1  0  0  0
 32 33  1  0  0  0
 32 73  1  0  0  0
 33 34  2  0  0  0
 33 38  1  0  0  0
 34 35  1  0  0  0
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 35 36  2  0  0  0
 35 74  1  0  0  0
 36 75  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL383340

>  <PubChem CID>
11584710

>  <Formula>
C29H37ClFN5O2

>  <Molecular Weight>
542.096000

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

>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(=O)NC1=CC=CC(=C1)C23CCC(C2C3)N(CCCN4CCN(CC4)C)C(=O)NC5=CC(=C(C=C5)F)Cl

>  <Isomeric SMILES>
CC(=O)NC1=CC=CC(=C1)[C@]23CC[C@H]([C@H]2C3)N(CCCN4CCN(CC4)C)C(=O)NC5=CC(=C(C=C5)F)Cl

>  <InChI Std. ID>
InChI=1S/C29H37ClFN5O2/c1-20(37)32-22-6-3-5-21(17-22)29-10-9-27(24(29)19-29)36(12-4-11-35-15-13-34(2)14-16-35)28(38)33-23-7-8-26(31)25(30)18-23/h3,5-8,17-18,24,27H,4,9-16,19H2,1-2H3,(H,32,37)(H,33,38)/t24-,27-,29-/m1/s1

>  <InChI Key>
MPNTZIOEROTOBG-WOEHHYBBSA-N

