
 CHEMBL48897

 78 81  0  0  0  0  0  0  0  0999 V2000
    1.8388   -1.7544    1.7824 C   0  0  0  0  0
    2.1829   -1.0378    0.4857 C   0  0  0  0  0
    3.1426    0.0890    0.7083 C   0  0  0  0  0
    2.8892    1.4192    1.0035 C   0  0  0  0  0
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    5.1032    1.4946    0.9457 C   0  0  0  0  0
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    6.4930    2.0489    0.9878 C   0  0  0  0  0
    6.8895    2.6045   -0.3779 C   0  0  0  0  0
    8.3046    3.1215   -0.3770 C   0  0  0  0  0
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    9.7191    4.9503   -0.1470 C   0  0  0  0  0
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   11.8122    2.0937   -0.8492 O   0  0  0  0  0
   11.7339    0.7129   -1.2099 C   0  0  0  0  0
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    8.2996    7.5331    4.6380 C   0  0  0  0  0
    9.2301    8.3166    3.9524 C   0  0  0  0  0
    9.3869    8.1976    2.5744 C   0  0  0  0  0
   10.1997    9.4467    4.8200 Cl  0  0  0  0  0
    6.5448    5.7815    4.5362 N   0  0  0  0  0
    5.9226    5.8428    5.7551 C   0  0  0  0  0
    5.0636    5.0189    6.0534 O   0  0  0  0  0
    6.2667    6.9014    6.5278 O   0  0  0  0  0
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    6.3379    7.8432    8.7227 C   0  0  0  0  0
    4.2726    7.9982    7.3075 C   0  0  0  0  0
    1.5571    2.0544    1.1846 C   0  0  0  0  0
    1.1251   -2.5618    1.5901 H   0  0  0  0  0
    1.3879   -1.0693    2.5082 H   0  0  0  0  0
    2.7300   -2.1932    2.2435 H   0  0  0  0  0
    1.2620   -0.6511    0.0330 H   0  0  0  0  0
    2.5964   -1.7585   -0.2302 H   0  0  0  0  0
    7.2022    1.2779    1.3147 H   0  0  0  0  0
    6.5362    2.8442    1.7431 H   0  0  0  0  0
    6.2115    3.4199   -0.6626 H   0  0  0  0  0
    6.7839    1.8407   -1.1594 H   0  0  0  0  0
   11.8221    4.5660   -0.3668 H   0  0  0  0  0
    9.1660    1.2119   -0.8055 H   0  0  0  0  0
   11.0208    0.1663   -0.5815 H   0  0  0  0  0
   12.7144    0.2798   -0.9766 H   0  0  0  0  0
   12.2762    1.0299   -3.2780 H   0  0  0  0  0
   10.5649    1.1068   -3.0043 H   0  0  0  0  0
    9.1795   -0.9456   -2.8360 H   0  0  0  0  0
    8.9671   -3.3253   -3.4543 H   0  0  0  0  0
   10.9767   -4.6376   -4.0781 H   0  0  0  0  0
   13.2105   -3.5601   -4.0788 H   0  0  0  0  0
   13.4445   -1.1817   -3.4598 H   0  0  0  0  0
   10.4887    6.6868   -0.6942 H   0  0  0  0  0
    7.8542    6.7823   -0.1118 H   0  0  0  0  0
    8.9436    8.1334   -0.0526 H   0  0  0  0  0
    7.1187    5.7385    2.0024 H   0  0  0  0  0
    8.2342    7.6470    5.7134 H   0  0  0  0  0
   10.1201    8.8095    2.0550 H   0  0  0  0  0
    6.1397    5.0592    3.9544 H   0  0  0  0  0
    5.1212    6.1842    8.1345 H   0  0  0  0  0
    6.7443    8.7759    8.3150 H   0  0  0  0  0
    7.1963    7.2171    8.9910 H   0  0  0  0  0
    5.7763    8.0728    9.6342 H   0  0  0  0  0
    4.6076    8.9367    6.8510 H   0  0  0  0  0
    3.6471    8.2324    8.1739 H   0  0  0  0  0
    3.6538    7.4920    6.5592 H   0  0  0  0  0
    1.0153    1.5803    2.0088 H   0  0  0  0  0
    0.9600    1.9589    0.2723 H   0  0  0  0  0
    1.6583    3.1200    1.4134 H   0  0  0  0  0
  1  2  1  0  0  0
  1 42  1  0  0  0
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  1 44  1  0  0  0
  2  3  1  0  0  0
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  3  7  1  0  0  0
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  4  5  1  0  0  0
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  6  8  1  0  0  0
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  9 10  1  0  0  0
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 35 37  1  0  0  0
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 41 78  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL48897

>  <PubChem CID>
44294383

>  <Formula>
C32H37ClN4O3S

>  <Molecular Weight>
593.183000

>  <IUPAC Name>
propan-2-yl N-[3-chloro-5-[[[6-[2-(5-ethyl-4-methyl-1,3-thiazol-2-yl)ethyl]-4-(2-phenylethoxy)pyridin-2-yl]amino]methyl]phenyl]carbamate

>  <XlogP>
8.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCC1=C(N=C(S1)CCC2=NC(=CC(=C2)OCCC3=CC=CC=C3)NCC4=CC(=CC(=C4)Cl)NC(=O)OC(C)C)C

>  <Isomeric SMILES>
CCC1=C(N=C(S1)CCC2=NC(=CC(=C2)OCCC3=CC=CC=C3)NCC4=CC(=CC(=C4)Cl)NC(=O)OC(C)C)C

>  <InChI Std. ID>
InChI=1S/C32H37ClN4O3S/c1-5-29-22(4)35-31(41-29)12-11-26-18-28(39-14-13-23-9-7-6-8-10-23)19-30(36-26)34-20-24-15-25(33)17-27(16-24)37-32(38)40-21(2)3/h6-10,15-19,21H,5,11-14,20H2,1-4H3,(H,34,36)(H,37,38)

>  <InChI Key>
AEHVGXRWBYJEPN-UHFFFAOYSA-N

