
 CHEMBL426339

 66 69  0  0  0  0  0  0  0  0999 V2000
    1.6606    4.4511    1.4277 C   0  0  0  0  0
    1.8451    3.6142    0.2423 N   0  0  0  0  0
    2.8567    4.1906   -0.6645 C   0  0  0  0  0
    4.3193    3.9942   -0.1997 C   0  0  0  0  0
    4.6972    2.5860    0.0654 N   0  0  0  0  0
    3.7051    2.0314    1.0181 C   0  0  0  0  0
    2.2215    2.2339    0.6105 C   0  0  0  0  0
    4.7740    1.7543   -1.1515 C   0  0  0  0  0
    5.8822    2.2008   -2.1111 C   0  0  0  0  0
    5.8766    1.3964   -3.4139 C   0  0  0  0  0
    6.7908    1.9882   -4.4056 N   0  0  0  0  0
    6.2408    2.9693   -5.3957 C   0  0  0  0  0
    5.1291    3.8850   -4.8571 C   0  0  0  0  0
    4.6135    4.8209   -5.9416 C   0  0  0  0  0
    4.0790    4.0309   -7.1000 C   0  0  0  0  0
    4.6960    2.8327   -7.4831 C   0  0  0  0  0
    5.8634    2.2560   -6.7186 C   0  0  0  0  0
    4.2010    2.1325   -8.5969 C   0  0  0  0  0
    3.1196    2.6152   -9.3381 C   0  0  0  0  0
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    2.9656    4.4920   -7.8108 C   0  0  0  0  0
    2.5551    1.8324  -10.3536 N   0  0  0  0  0
    8.1228    1.6112   -4.6044 C   0  0  0  0  0
    8.7540    2.0637   -5.5524 O   0  0  0  0  0
    8.6530    0.7291   -3.6875 N   0  0  0  0  0
    9.9830    0.2399   -3.6511 C   0  0  0  0  0
   10.9889    0.6296   -4.5438 C   0  0  0  0  0
   12.2868    0.1267   -4.4202 C   0  0  0  0  0
   12.5882   -0.7771   -3.4082 C   0  0  0  0  0
   11.6009   -1.1865   -2.5183 C   0  0  0  0  0
   10.3028   -0.6786   -2.6389 C   0  0  0  0  0
   13.8282   -1.2660   -3.2680 F   0  0  0  0  0
   13.5060    0.6434   -5.5229 Cl  0  0  0  0  0
    0.8602    4.0478    2.0577 H   0  0  0  0  0
    1.3449    5.4594    1.1362 H   0  0  0  0  0
    2.5635    4.5406    2.0398 H   0  0  0  0  0
    2.6626    5.2597   -0.8175 H   0  0  0  0  0
    2.7281    3.7337   -1.6539 H   0  0  0  0  0
    4.9966    4.4657   -0.9176 H   0  0  0  0  0
    4.4789    4.5636    0.7255 H   0  0  0  0  0
    3.8969    0.9639    1.1826 H   0  0  0  0  0
    3.8722    2.5080    1.9930 H   0  0  0  0  0
    2.0025    1.5898   -0.2503 H   0  0  0  0  0
    1.5715    1.8673    1.4149 H   0  0  0  0  0
    3.8160    1.7225   -1.6819 H   0  0  0  0  0
    5.0024    0.7222   -0.8544 H   0  0  0  0  0
    6.8613    2.1213   -1.6242 H   0  0  0  0  0
    5.7569    3.2542   -2.3566 H   0  0  0  0  0
    4.8751    1.3409   -3.8532 H   0  0  0  0  0
    6.1554    0.3569   -3.2132 H   0  0  0  0  0
    7.0664    3.6519   -5.6419 H   0  0  0  0  0
    5.5193    4.4977   -4.0373 H   0  0  0  0  0
    4.2876    3.3057   -4.4613 H   0  0  0  0  0
    5.4140    5.4816   -6.2958 H   0  0  0  0  0
    3.8277    5.4545   -5.5137 H   0  0  0  0  0
    5.6420    1.2007   -6.5128 H   0  0  0  0  0
    6.7398    2.2675   -7.3814 H   0  0  0  0  0
    4.6683    1.1927   -8.8831 H   0  0  0  0  0
    1.5774    4.1217   -9.4038 H   0  0  0  0  0
    2.4587    5.4053   -7.5087 H   0  0  0  0  0
    2.0060    2.3691  -11.0176 H   0  0  0  0  0
    3.2280    1.2286  -10.8157 H   0  0  0  0  0
    8.0578    0.4205   -2.9392 H   0  0  0  0  0
   10.8003    1.3376   -5.3442 H   0  0  0  0  0
   11.8514   -1.8951   -1.7349 H   0  0  0  0  0
    9.5492   -1.0136   -1.9302 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  7  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 37  1  0  0  0
  3 38  1  0  0  0
  4  5  1  0  0  0
  4 39  1  0  0  0
  4 40  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  1  0  0  0
  6 41  1  0  0  0
  6 42  1  0  0  0
  7 43  1  0  0  0
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  8  9  1  0  0  0
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  9 10  1  0  0  0
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 31 66  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL426339

>  <PubChem CID>
44417989

>  <Formula>
C25H33ClFN5O

>  <Molecular Weight>
474.021000

>  <IUPAC Name>
1-(7-amino-1,2,3,4-tetrahydronaphthalen-2-yl)-3-(3-chloro-4-fluorophenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]urea

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CN1CCN(CC1)CCCN(C2CCC3=C(C2)C=C(C=C3)N)C(=O)NC4=CC(=C(C=C4)F)Cl

>  <Isomeric SMILES>
CN1CCN(CC1)CCCN(C2CCC3=C(C2)C=C(C=C3)N)C(=O)NC4=CC(=C(C=C4)F)Cl

>  <InChI Std. ID>
InChI=1S/C25H33ClFN5O/c1-30-11-13-31(14-12-30)9-2-10-32(25(33)29-21-6-8-24(27)23(26)17-21)22-7-4-18-3-5-20(28)15-19(18)16-22/h3,5-6,8,15,17,22H,2,4,7,9-14,16,28H2,1H3,(H,29,33)

>  <InChI Key>
AMCXJTXNFNTRKC-UHFFFAOYSA-N

