
 CHEMBL1940360

 75 79  0  0  0  0  0  0  0  0999 V2000
   19.4063   -2.9621    0.6742 C   0  0  0  0  0
   18.3792   -3.2164   -0.3804 C   0  0  0  0  0
   18.0402   -2.2448   -1.3087 C   0  0  0  0  0
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   17.6838   -4.4201   -0.4421 C   0  0  0  0  0
   15.3752   -3.7403   -3.2379 N   0  0  0  0  0
   14.0475   -3.5653   -2.6143 C   0  0  0  0  0
   13.7193   -2.0813   -2.3475 C   0  0  0  0  0
   13.8704   -1.2399   -3.5464 N   0  0  0  0  0
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   13.7760    0.8487   -4.4694 O   0  0  0  0  0
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    9.3428    1.3585   -7.1951 C   0  0  0  0  0
    7.9634    1.7908   -7.7101 C   0  0  0  0  0
   10.4068    1.5879   -8.2541 C   0  0  0  0  0
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   12.0174    0.6687   -9.8297 C   0  0  0  0  0
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   10.6844    2.8643   -8.7660 C   0  0  0  0  0
   13.1485    1.9662  -11.3961 O   0  0  0  0  0
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   18.9169   -2.7312    1.6256 H   0  0  0  0  0
   20.0519   -2.1195    0.4046 H   0  0  0  0  0
   20.0491   -3.8384    0.8054 H   0  0  0  0  0
   18.5257   -1.2725   -1.3147 H   0  0  0  0  0
   16.1531   -5.5311   -1.4744 H   0  0  0  0  0
   17.9012   -5.2251    0.2544 H   0  0  0  0  0
   13.9545   -4.1466   -1.6888 H   0  0  0  0  0
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   12.7016   -2.0174   -1.9568 H   0  0  0  0  0
   14.3804   -1.6663   -1.5777 H   0  0  0  0  0
   15.0255   -1.0063   -5.2912 H   0  0  0  0  0
   15.9017   -0.8843   -3.7779 H   0  0  0  0  0
   14.8571   -3.3728   -5.2208 H   0  0  0  0  0
   16.5338   -3.0076   -4.8758 H   0  0  0  0  0
   12.3287    0.1209   -1.7839 H   0  0  0  0  0
   12.7530    2.4620   -3.0432 H   0  0  0  0  0
   11.5355    2.2428   -1.8325 H   0  0  0  0  0
    9.7697    2.3516   -3.2980 H   0  0  0  0  0
   10.9222    3.4233   -4.0648 H   0  0  0  0  0
   11.6135    1.6333   -5.6216 H   0  0  0  0  0
    9.4094   -0.2569   -4.9301 H   0  0  0  0  0
   11.0348   -0.5508   -5.4810 H   0  0  0  0  0
   11.1653   -1.4722   -3.4372 H   0  0  0  0  0
   10.2426    0.7860   -0.6347 H   0  0  0  0  0
    6.5543   -1.6230   -1.6513 H   0  0  0  0  0
    8.3553   -1.8678   -3.5354 H   0  0  0  0  0
    9.7693    3.0452   -6.1184 H   0  0  0  0  0
    9.2547    0.2814   -7.0162 H   0  0  0  0  0
    7.9083    2.8679   -7.9033 H   0  0  0  0  0
    7.1836    1.5425   -6.9805 H   0  0  0  0  0
    7.7182    1.2722   -8.6441 H   0  0  0  0  0
   10.9218   -0.5105   -8.4136 H   0  0  0  0  0
   12.5323   -0.1938  -10.2437 H   0  0  0  0  0
   11.7765    4.0450  -10.1718 H   0  0  0  0  0
   10.1721    3.7380   -8.3705 H   0  0  0  0  0
   13.7295    3.9636  -11.4664 H   0  0  0  0  0
   12.2995    3.5331  -12.4836 H   0  0  0  0  0
   13.9264    3.0305  -12.9556 H   0  0  0  0  0
  1  2  1  0  0  0
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  1 39  1  0  0  0
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  2  3  2  0  0  0
  2  7  1  0  0  0
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 31 32  1  0  0  0
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 32 33  2  0  0  0
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 37 75  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1940360

>  <PubChem CID>
57401700

>  <Formula>
C30H38N4O2S

>  <Molecular Weight>
518.720000

>  <IUPAC Name>
[(1S,2S,4R)-4-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-2-thiophen-3-ylcyclohexyl]-[4-(5-methylpyridin-2-yl)piperazin-1-yl]methanone

>  <XlogP>
4.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=CN=C(C=C1)N2CCN(CC2)C(=O)C3CCC(CC3C4=CSC=C4)NC(C)C5=CC=C(C=C5)OC

>  <Isomeric SMILES>
CC1=CN=C(C=C1)N2CCN(CC2)C(=O)[C@H]3CC[C@H](C[C@@H]3C4=CSC=C4)N[C@H](C)C5=CC=C(C=C5)OC

>  <InChI Std. ID>
InChI=1S/C30H38N4O2S/c1-21-4-11-29(31-19-21)33-13-15-34(16-14-33)30(35)27-10-7-25(18-28(27)24-12-17-37-20-24)32-22(2)23-5-8-26(36-3)9-6-23/h4-6,8-9,11-12,17,19-20,22,25,27-28,32H,7,10,13-16,18H2,1-3H3/t22-,25-,27+,28-/m1/s1

>  <InChI Key>
VMZAGDDMMQIQNB-KXQRYBCWSA-N

