
 CHEMBL1940372

 75 79  0  0  0  0  0  0  0  0999 V2000
    1.6368   -0.9990   -3.0939 C   0  0  0  0  0
    2.1744    0.2421   -3.8387 C   0  0  0  0  0
    3.2426   -0.2292   -4.8450 C   0  0  0  0  0
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    0.4297    2.9302   -6.0016 C   0  0  0  0  0
    1.3784    2.2179   -5.2593 C   0  0  0  0  0
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    3.6877    0.8870   -1.8516 C   0  0  0  0  0
    5.0938    0.6513   -2.4501 C   0  0  0  0  0
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    8.1821    5.1110    2.0117 C   0  0  0  0  0
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    7.2456    7.3043    2.2003 C   0  0  0  0  0
    6.9263    6.8960    3.4506 N   0  0  0  0  0
    6.1548    7.6961    4.2273 C   0  0  0  0  0
    5.6828    8.9304    3.8281 C   0  0  0  0  0
    6.0448    9.3823    2.5709 C   0  0  0  0  0
    6.8440    8.5711    1.7592 C   0  0  0  0  0
    4.6830    9.8729    4.8512 Cl  0  0  0  0  0
    0.8543   -0.7322   -2.3741 H   0  0  0  0  0
    2.4294   -1.5221   -2.5481 H   0  0  0  0  0
    1.2166   -1.7337   -3.7907 H   0  0  0  0  0
    3.9812   -0.8913   -4.3829 H   0  0  0  0  0
    3.7809    0.6121   -5.2990 H   0  0  0  0  0
    2.7858   -0.7933   -5.6667 H   0  0  0  0  0
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    0.7266    3.8768   -6.4378 H   0  0  0  0  0
    2.3711    2.6500   -5.1357 H   0  0  0  0  0
   -2.6704    4.7401   -7.5714 H   0  0  0  0  0
   -0.9241    4.6170   -7.7986 H   0  0  0  0  0
   -1.6182    4.9399   -6.1635 H   0  0  0  0  0
    1.8638    1.6188   -2.3979 H   0  0  0  0  0
    3.3663    0.0083   -1.2824 H   0  0  0  0  0
    5.1772    1.1124   -3.4415 H   0  0  0  0  0
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    7.1926    1.0014   -2.0662 H   0  0  0  0  0
    6.6238    3.2309   -2.2182 H   0  0  0  0  0
    4.3783    3.2618   -2.4878 H   0  0  0  0  0
    4.1030    1.7256    0.1141 H   0  0  0  0  0
    2.7082    2.4350   -0.6509 H   0  0  0  0  0
    4.3350    5.7539   -2.7508 H   0  0  0  0  0
    3.1979    6.6718    1.5376 H   0  0  0  0  0
    3.9122    4.1579    1.2860 H   0  0  0  0  0
    7.2839    5.1183   -1.7863 H   0  0  0  0  0
    8.9124    5.4513   -1.1961 H   0  0  0  0  0
    7.4291    7.2681   -0.5523 H   0  0  0  0  0
    6.2671    6.1412    0.1591 H   0  0  0  0  0
    8.8705    5.2348    2.8562 H   0  0  0  0  0
    7.2296    4.7145    2.3888 H   0  0  0  0  0
    9.7816    4.3741    0.7321 H   0  0  0  0  0
    8.8684    3.0980    1.5500 H   0  0  0  0  0
    5.9186    7.2889    5.2059 H   0  0  0  0  0
    5.7130   10.3515    2.2110 H   0  0  0  0  0
    7.1338    8.9407    0.7828 H   0  0  0  0  0
  1  2  1  0  0  0
  1 39  1  0  0  0
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  1 41  1  0  0  0
  2 12  1  0  0  0
  2  4  1  0  0  0
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  3 42  1  0  0  0
  3 43  1  0  0  0
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  4  5  2  0  0  0
  4  9  1  0  0  0
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  6  7  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1940372

>  <PubChem CID>
57400010

>  <Formula>
C30H37ClN4O2S

>  <Molecular Weight>
553.162000

>  <IUPAC Name>
[4-(5-chloropyridin-2-yl)piperazin-1-yl]-[(1S,2S,4R)-4-[2-(4-methoxyphenyl)propan-2-ylamino]-2-thiophen-3-ylcyclohexyl]methanone

>  <XlogP>
5.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC(C)(C1=CC=C(C=C1)OC)NC2CCC(C(C2)C3=CSC=C3)C(=O)N4CCN(CC4)C5=NC=C(C=C5)Cl

>  <Isomeric SMILES>
CC(C)(C1=CC=C(C=C1)OC)N[C@@H]2CC[C@@H]([C@H](C2)C3=CSC=C3)C(=O)N4CCN(CC4)C5=NC=C(C=C5)Cl

>  <InChI Std. ID>
InChI=1S/C30H37ClN4O2S/c1-30(2,22-4-8-25(37-3)9-5-22)33-24-7-10-26(27(18-24)21-12-17-38-20-21)29(36)35-15-13-34(14-16-35)28-11-6-23(31)19-32-28/h4-6,8-9,11-12,17,19-20,24,26-27,33H,7,10,13-16,18H2,1-3H3/t24-,26+,27-/m1/s1

>  <InChI Key>
DQUOYXILBAZZRB-FXVJXKIMSA-N

