
 CHEMBL233046

 61 65  0  0  0  0  0  0  0  0999 V2000
   -0.6016   -3.7484    2.2358 C   0  0  0  0  0
    0.2627   -3.9143    3.4820 C   0  0  0  0  0
    1.7071   -4.2475    3.1175 C   0  0  0  0  0
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    1.6330   -1.1372   -0.3530 O   0  0  0  0  0
    3.4376   -2.5405   -0.5096 N   0  0  0  0  0
    4.0438   -3.8805   -0.3990 C   0  0  0  0  0
    4.0964   -4.5444   -1.7923 C   0  0  0  0  0
    4.8181   -3.6783   -2.7482 N   0  0  0  0  0
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    4.1245   -1.6552   -1.4630 C   0  0  0  0  0
    6.2089   -3.7234   -2.6110 C   0  0  0  0  0
    6.7571   -4.7736   -1.9984 N   0  0  0  0  0
    8.0690   -4.8379   -1.8595 C   0  0  0  0  0
    8.9088   -3.8345   -2.3305 C   0  0  0  0  0
   10.3057   -3.9846   -2.1605 C   0  0  0  0  0
   10.8051   -5.1062   -1.5187 C   0  0  0  0  0
    9.8925   -6.0363   -1.0725 C   0  0  0  0  0
    8.5577   -5.9125   -1.2337 N   0  0  0  0  0
    8.2716   -2.7538   -2.9462 C   0  0  0  0  0
    6.9396   -2.7132   -3.0911 N   0  0  0  0  0
    9.0447   -1.6799   -3.4469 N   0  0  0  0  0
    8.2572   -0.6201   -4.0668 C   0  0  0  0  0
    9.1905    0.4594   -4.5669 C   0  0  0  0  0
    9.5951    1.5425   -3.7693 C   0  0  0  0  0
   10.4576    2.5191   -4.2750 C   0  0  0  0  0
   10.9346    2.4116   -5.5783 C   0  0  0  0  0
   10.5662    1.3343   -6.3787 C   0  0  0  0  0
    9.7023    0.3608   -5.8739 C   0  0  0  0  0
   11.9959    3.6139   -6.2011 Cl  0  0  0  0  0
    9.0717    1.7117   -2.1311 Cl  0  0  0  0  0
   -0.7239   -4.7221    1.7449 H   0  0  0  0  0
   -1.6020   -3.4012    2.5153 H   0  0  0  0  0
   -0.1500   -4.7074    4.1157 H   0  0  0  0  0
    0.2363   -2.9879    4.0691 H   0  0  0  0  0
    2.3164   -4.2693    4.0278 H   0  0  0  0  0
    1.7677   -5.2505    2.6782 H   0  0  0  0  0
    2.2831   -2.3485    2.6287 H   0  0  0  0  0
    1.4470   -4.1623    0.4422 H   0  0  0  0  0
    0.0230   -1.7565    1.6905 H   0  0  0  0  0
   -0.5482   -2.7251    0.3374 H   0  0  0  0  0
    3.5029   -4.5344    0.2834 H   0  0  0  0  0
    5.0501   -3.7426    0.0129 H   0  0  0  0  0
    4.5152   -5.5557   -1.7339 H   0  0  0  0  0
    3.0702   -4.6704   -2.1623 H   0  0  0  0  0
    4.7886   -1.6792   -3.5504 H   0  0  0  0  0
    3.2291   -2.4238   -3.2747 H   0  0  0  0  0
    5.1213   -1.4551   -1.0527 H   0  0  0  0  0
    3.6092   -0.6942   -1.5546 H   0  0  0  0  0
   10.9938   -3.2343   -2.5410 H   0  0  0  0  0
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    9.6179   -1.3147   -2.6901 H   0  0  0  0  0
    7.5227   -0.1962   -3.3713 H   0  0  0  0  0
    7.6882   -1.0123   -4.9209 H   0  0  0  0  0
   10.7594    3.3583   -3.6537 H   0  0  0  0  0
   10.9473    1.2437   -7.3929 H   0  0  0  0  0
    9.4281   -0.4843   -6.5045 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  3  1  0  0  0
  2 37  1  0  0  0
  2 38  1  0  0  0
  3  4  1  0  0  0
  3 39  1  0  0  0
  3 40  1  0  0  0
  4  5  1  0  0  0
  4 41  1  0  0  0
  5  6  1  0  0  0
  5  7  1  0  0  0
  5 42  1  0  0  0
  6 43  1  0  0  0
  6 44  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 14  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
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 11 12  1  0  0  0
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 26 58  1  0  0  0
 27 28  2  0  0  0
 27 32  1  0  0  0
 28 29  1  0  0  0
 28 34  1  0  0  0
 29 30  2  0  0  0
 29 59  1  0  0  0
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 31 32  2  0  0  0
 31 60  1  0  0  0
 32 61  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL233046

>  <PubChem CID>
44430312

>  <Formula>
C24H27Cl2N7O

>  <Molecular Weight>
500.428000

>  <IUPAC Name>
[4-[4-[(2,4-dichlorophenyl)methylamino]pyrido[2,3-d]pyrimidin-2-yl]piperazin-1-yl]-[(2S)-piperidin-2-yl]methanone

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1CCNC(C1)C(=O)N2CCN(CC2)C3=NC4=C(C=CC=N4)C(=N3)NCC5=C(C=C(C=C5)Cl)Cl

>  <Isomeric SMILES>
C1CCN[C@@H](C1)C(=O)N2CCN(CC2)C3=NC4=C(C=CC=N4)C(=N3)NCC5=C(C=C(C=C5)Cl)Cl

>  <InChI Std. ID>
InChI=1S/C24H27Cl2N7O/c25-17-7-6-16(19(26)14-17)15-29-22-18-4-3-9-28-21(18)30-24(31-22)33-12-10-32(11-13-33)23(34)20-5-1-2-8-27-20/h3-4,6-7,9,14,20,27H,1-2,5,8,10-13,15H2,(H,28,29,30,31)/t20-/m0/s1

>  <InChI Key>
GDQQUDANFRCFMF-FQEVSTJZSA-N

