
 CHEMBL1940531

 76 81  0  0  0  0  0  0  0  0999 V2000
    4.9050   -0.0924    1.5328 C   0  0  0  0  0
    5.0990   -0.2967    0.1395 O   0  0  0  0  0
    4.6053    0.6625   -0.7015 C   0  0  0  0  0
    3.9390    1.8230   -0.3230 C   0  0  0  0  0
    3.4766    2.7035   -1.2991 C   0  0  0  0  0
    3.6744    2.4193   -2.6533 C   0  0  0  0  0
    4.3444    1.2562   -3.0851 C   0  0  0  0  0
    4.8062    0.4009   -2.0630 C   0  0  0  0  0
    4.5288    0.9148   -4.6202 C   0  0  0  0  0
    4.7931   -0.5405   -5.1146 C   0  0  0  0  0
    3.8258   -0.3001   -6.2896 C   0  0  0  0  0
    3.1968    0.8321   -5.4615 C   0  0  0  0  0
    5.4011    1.8467   -5.3682 N   0  0  0  0  0
    6.6407    2.2852   -4.6958 C   0  0  0  0  0
    7.7348    1.2122   -4.5619 C   0  0  0  0  0
    8.3886    0.7913   -5.8836 C   0  0  0  0  0
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    8.0402    4.1403   -7.8625 C   0  0  0  0  0
    8.1398    5.4874   -7.5627 C   0  0  0  0  0
    8.4627    6.4578   -8.9342 S   0  0  0  0  0
    8.4921    5.0946   -9.9598 C   0  0  0  0  0
    8.2532    3.9289   -9.2701 C   0  0  0  0  0
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   10.1812    3.1802   -5.2088 O   0  0  0  0  0
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   13.9075    1.9354   -8.2340 N   0  0  0  0  0
   12.7768    1.0230   -8.5092 C   0  0  0  0  0
   11.4315    1.7541   -8.3377 C   0  0  0  0  0
   15.1530    1.2984   -8.4304 C   0  0  0  0  0
   15.2350   -0.0506   -8.4358 N   0  0  0  0  0
   16.4533   -0.6164   -8.6227 C   0  0  0  0  0
   17.6165    0.1043   -8.8256 C   0  0  0  0  0
   17.5311    1.4871   -8.8354 C   0  0  0  0  0
   16.2883    2.0894   -8.6321 C   0  0  0  0  0
   19.1186   -0.6875   -9.0636 Cl  0  0  0  0  0
    5.4383    0.8000    1.8755 H   0  0  0  0  0
    5.3251   -0.9555    2.0580 H   0  0  0  0  0
    3.8403   -0.0385    1.7828 H   0  0  0  0  0
    3.7610    2.0700    0.7179 H   0  0  0  0  0
    2.9556    3.6120   -1.0074 H   0  0  0  0  0
    3.2955    3.1193   -3.3955 H   0  0  0  0  0
    5.3341   -0.5112   -2.3361 H   0  0  0  0  0
    4.4243   -1.3169   -4.4322 H   0  0  0  0  0
    5.8097   -0.8133   -5.4045 H   0  0  0  0  0
    4.3163    0.0399   -7.2089 H   0  0  0  0  0
    3.1586   -1.1306   -6.5336 H   0  0  0  0  0
    2.8970    1.7206   -6.0280 H   0  0  0  0  0
    2.3269    0.5004   -4.8798 H   0  0  0  0  0
    4.8862    2.6862   -5.6366 H   0  0  0  0  0
    6.4109    2.6790   -3.6997 H   0  0  0  0  0
    7.3459    0.3250   -4.0502 H   0  0  0  0  0
    8.5178    1.6030   -3.8992 H   0  0  0  0  0
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    7.6721    0.1813   -6.4474 H   0  0  0  0  0
    8.9658    1.5486   -7.7774 H   0  0  0  0  0
    6.8648    2.5031   -7.3897 H   0  0  0  0  0
    7.9661    3.9830   -4.9479 H   0  0  0  0  0
    6.3934    4.2247   -5.6477 H   0  0  0  0  0
    8.0181    5.9652   -6.6003 H   0  0  0  0  0
    8.6740    5.2123  -11.0190 H   0  0  0  0  0
    8.2193    2.9598   -9.7542 H   0  0  0  0  0
   12.4181    3.5662   -5.6223 H   0  0  0  0  0
   12.4361    4.1148   -7.2977 H   0  0  0  0  0
   14.6318    3.2257   -6.6937 H   0  0  0  0  0
   13.9226    1.7020   -6.1218 H   0  0  0  0  0
   12.8367    0.6449   -9.5376 H   0  0  0  0  0
   12.7905    0.1660   -7.8218 H   0  0  0  0  0
   11.3283    2.5458   -9.0903 H   0  0  0  0  0
   10.6401    1.0228   -8.5007 H   0  0  0  0  0
   16.4588   -1.7021   -8.6032 H   0  0  0  0  0
   18.4123    2.0996   -9.0034 H   0  0  0  0  0
   16.2000    3.1711   -8.6551 H   0  0  0  0  0
  1  2  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1940531

>  <PubChem CID>
57400019

>  <Formula>
C31H37ClN4O2S

>  <Molecular Weight>
565.173000

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

>  <XlogP>
5.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
COC1=CC=CC(=C1)C2(CCC2)NC3CCC(C(C3)C4=CSC=C4)C(=O)N5CCN(CC5)C6=NC=C(C=C6)Cl

>  <Isomeric SMILES>
COC1=CC=CC(=C1)C2(CCC2)N[C@@H]3CC[C@@H]([C@H](C3)C4=CSC=C4)C(=O)N5CCN(CC5)C6=NC=C(C=C6)Cl

>  <InChI Std. ID>
InChI=1S/C31H37ClN4O2S/c1-38-26-5-2-4-23(18-26)31(11-3-12-31)34-25-7-8-27(28(19-25)22-10-17-39-21-22)30(37)36-15-13-35(14-16-36)29-9-6-24(32)20-33-29/h2,4-6,9-10,17-18,20-21,25,27-28,34H,3,7-8,11-16,19H2,1H3/t25-,27+,28-/m1/s1

>  <InChI Key>
RPKRJYUGJQDOGS-FPNNDXFKSA-N

