
 CHEMBL218675

 59 62  0  0  0  0  0  0  0  0999 V2000
   11.2543   -1.8416    2.0030 C   0  0  0  0  0
   10.4031   -2.7373    1.1471 C   0  0  0  0  0
   11.0918   -3.6882    0.4749 N   0  0  0  0  0
   10.4380   -4.5023   -0.3605 C   0  0  0  0  0
   11.1872   -5.4418   -1.0579 C   0  0  0  0  0
   10.6113   -6.3049   -1.9918 C   0  0  0  0  0
    9.2545   -6.2141   -2.2543 C   0  0  0  0  0
    8.4866   -5.2788   -1.5617 C   0  0  0  0  0
    9.0490   -4.4326   -0.5710 C   0  0  0  0  0
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    8.3202   -1.5478    1.9077 C   0  0  0  0  0
    7.0832   -1.0912    1.3573 O   0  0  0  0  0
    6.9011   -3.3831    0.1357 N   0  0  0  0  0
    5.8702   -4.3359    0.2090 C   0  0  0  0  0
    4.5858   -3.9327   -0.1706 C   0  0  0  0  0
    3.5197   -4.8387   -0.2287 C   0  0  0  0  0
    3.7005   -6.1909    0.0794 C   0  0  0  0  0
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    6.0544   -5.6816    0.5344 C   0  0  0  0  0
    2.6720   -7.1516   -0.0081 N   0  0  0  0  0
    2.7945   -7.9569   -1.2462 C   0  0  0  0  0
    1.7094   -9.0584   -1.3139 C   0  0  0  0  0
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    0.2277   -7.7948    0.1675 C   0  0  0  0  0
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    0.4012   -8.7445    1.3787 C   0  0  0  0  0
   -1.1673   -7.1428    0.3336 C   0  0  0  0  0
   -0.1668   -7.8944   -2.2875 C   0  0  0  0  0
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   12.2987   -2.1681    1.9916 H   0  0  0  0  0
   10.9122   -1.8573    3.0428 H   0  0  0  0  0
   12.2571   -5.4957   -0.8756 H   0  0  0  0  0
   11.2278   -7.0258   -2.5201 H   0  0  0  0  0
    8.7905   -6.8581   -2.9963 H   0  0  0  0  0
    7.4319   -5.1999   -1.8134 H   0  0  0  0  0
    8.9425   -0.6563    2.0240 H   0  0  0  0  0
    8.1209   -1.9763    2.8948 H   0  0  0  0  0
    6.7425   -0.4221    1.9776 H   0  0  0  0  0
    6.5877   -2.4517    0.4312 H   0  0  0  0  0
    4.4078   -2.8988   -0.4580 H   0  0  0  0  0
    2.5627   -4.4550   -0.5616 H   0  0  0  0  0
    5.1665   -7.6334    0.7264 H   0  0  0  0  0
    7.0299   -6.0433    0.8466 H   0  0  0  0  0
    3.7740   -8.4496   -1.2885 H   0  0  0  0  0
    2.7126   -7.3081   -2.1273 H   0  0  0  0  0
    1.7842   -9.5762   -2.2790 H   0  0  0  0  0
    1.9433   -9.8314   -0.5725 H   0  0  0  0  0
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    1.2569   -6.1731    1.2173 H   0  0  0  0  0
    1.3999   -9.1877    1.4342 H   0  0  0  0  0
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    0.2437   -8.2091    2.3226 H   0  0  0  0  0
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   -0.0417   -8.5183   -3.1804 H   0  0  0  0  0
    0.3536   -6.9478   -2.4653 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2 11  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  4  9  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  5 33  1  0  0  0
  6  7  2  0  0  0
  6 34  1  0  0  0
  7  8  1  0  0  0
  7 35  1  0  0  0
  8  9  2  0  0  0
  8 36  1  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 10 14  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 37  1  0  0  0
 12 38  1  0  0  0
 13 39  1  0  0  0
 14 15  1  0  0  0
 14 40  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
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 21 22  1  0  0  0
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 23 24  1  0  0  0
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 24 25  1  0  0  0
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 25 26  1  0  0  0
 25 28  1  0  0  0
 25 27  1  0  0  0
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 27 53  1  0  0  0
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 28 56  1  0  0  0
 29 57  1  0  0  0
 29 58  1  0  0  0
 29 59  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL218675

>  <PubChem CID>
16090630

>  <Formula>
C24H30N4O

>  <Molecular Weight>
390.531000

>  <IUPAC Name>
[2-methyl-4-[4-(3,3,4-trimethylpiperazin-1-yl)anilino]quinolin-3-yl]methanol

>  <XlogP>
4.3

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=NC2=CC=CC=C2C(=C1CO)NC3=CC=C(C=C3)N4CCN(C(C4)(C)C)C

>  <Isomeric SMILES>
CC1=NC2=CC=CC=C2C(=C1CO)NC3=CC=C(C=C3)N4CCN(C(C4)(C)C)C

>  <InChI Std. ID>
InChI=1S/C24H30N4O/c1-17-21(15-29)23(20-7-5-6-8-22(20)25-17)26-18-9-11-19(12-10-18)28-14-13-27(4)24(2,3)16-28/h5-12,29H,13-16H2,1-4H3,(H,25,26)

>  <InChI Key>
AANVRTGJCGRJSR-UHFFFAOYSA-N

