
 CHEMBL1940536

 78 83  0  0  0  0  0  0  0  0999 V2000
    1.0072   -1.0975   -1.4798 C   0  0  0  0  0
    2.2904   -1.0015   -0.6050 C   0  0  0  0  0
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    3.3807   -3.2096    0.1784 C   0  0  0  0  0
    4.1121   -4.3767   -0.0752 C   0  0  0  0  0
    4.5942   -4.6511   -1.3518 C   0  0  0  0  0
    4.2991   -3.7744   -2.3903 C   0  0  0  0  0
    3.5526   -2.6155   -2.1377 C   0  0  0  0  0
    5.2968   -5.8174   -1.4817 O   0  0  0  0  0
    6.3413   -5.7838   -2.4483 C   0  0  0  0  0
    2.9974    0.2263   -1.0685 N   0  0  0  0  0
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    4.8805    2.3300   -2.1470 C   0  0  0  0  0
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    9.5523    2.9367   -3.0124 C   0  0  0  0  0
   10.1974    5.0262   -6.0168 C   0  0  0  0  0
   11.3461    5.6545   -5.8653 N   0  0  0  0  0
   11.4550    6.4243   -6.9957 C   0  0  0  0  0
   12.4585    7.2988   -7.4300 C   0  0  0  0  0
   12.2751    7.9624   -8.6538 C   0  0  0  0  0
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   10.1110    6.8874   -9.0031 C   0  0  0  0  0
   10.3375    6.2471   -7.7916 C   0  0  0  0  0
    9.5312    5.3443   -7.1735 O   0  0  0  0  0
    1.2306   -1.0957   -2.5537 H   0  0  0  0  0
    0.3299   -0.2546   -1.2945 H   0  0  0  0  0
    0.4512   -2.0195   -1.2668 H   0  0  0  0  0
    1.2304    0.1118    0.9647 H   0  0  0  0  0
    2.6088   -0.8137    1.5759 H   0  0  0  0  0
    1.1110   -1.6380    1.1345 H   0  0  0  0  0
    3.0495   -3.0444    1.1990 H   0  0  0  0  0
    4.3197   -5.0684    0.7375 H   0  0  0  0  0
    4.6209   -3.9705   -3.4074 H   0  0  0  0  0
    3.3460   -1.9434   -2.9681 H   0  0  0  0  0
    6.9404   -6.6909   -2.3204 H   0  0  0  0  0
    7.0005   -4.9222   -2.2924 H   0  0  0  0  0
    5.9408   -5.7941   -3.4668 H   0  0  0  0  0
    2.2993    0.9703   -1.1101 H   0  0  0  0  0
    3.8835    0.7509    0.7893 H   0  0  0  0  0
    5.3407   -1.0838   -0.1307 H   0  0  0  0  0
    6.2120    0.3840    0.1819 H   0  0  0  0  0
    6.8914   -0.5498   -1.9759 H   0  0  0  0  0
    5.2389   -0.5907   -2.5382 H   0  0  0  0  0
    5.9730    1.1945   -3.6026 H   0  0  0  0  0
    4.0310    1.9680   -2.7474 H   0  0  0  0  0
    5.2028    2.6070   -0.0152 H   0  0  0  0  0
    3.5351    2.8087   -0.5069 H   0  0  0  0  0
    3.2291    4.0816   -3.7951 H   0  0  0  0  0
    6.6314    6.7919   -2.5367 H   0  0  0  0  0
    6.8696    4.4392   -1.4244 H   0  0  0  0  0
    6.7155    2.4088   -4.8314 H   0  0  0  0  0
    8.2811    1.6479   -5.1232 H   0  0  0  0  0
    8.0105    3.6204   -6.5042 H   0  0  0  0  0
    7.5740    4.6365   -5.1184 H   0  0  0  0  0
   11.0549    4.3418   -3.6423 H   0  0  0  0  0
    9.4734    5.0778   -3.3256 H   0  0  0  0  0
   10.1736    2.0907   -3.3316 H   0  0  0  0  0
    9.7264    3.0825   -1.9414 H   0  0  0  0  0
   13.3513    7.4524   -6.8346 H   0  0  0  0  0
   13.0431    8.6439   -9.0119 H   0  0  0  0  0
   11.0035    8.2936  -10.3644 H   0  0  0  0  0
    9.2108    6.7142   -9.5807 H   0  0  0  0  0
  1  2  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1940536

>  <PubChem CID>
57400020

>  <Formula>
C32H38N4O3S

>  <Molecular Weight>
558.741000

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

>  <XlogP>
5.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC(C)(C1=CC=C(C=C1)OC)NC2CCC(C(C2)C3=CSC=C3)C(=O)N4CCN(CC4)C5=NC6=CC=CC=C6O5

>  <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=NC6=CC=CC=C6O5

>  <InChI Std. ID>
InChI=1S/C32H38N4O3S/c1-32(2,23-8-11-25(38-3)12-9-23)34-24-10-13-26(27(20-24)22-14-19-40-21-22)30(37)35-15-17-36(18-16-35)31-33-28-6-4-5-7-29(28)39-31/h4-9,11-12,14,19,21,24,26-27,34H,10,13,15-18,20H2,1-3H3/t24-,26+,27-/m1/s1

>  <InChI Key>
XBUVDZQWJBXQFR-FXVJXKIMSA-N

