
 CHEMBL1940527

 68 72  0  0  0  0  0  0  0  0999 V2000
    1.1847   -0.9572   -0.2854 C   0  0  0  0  0
    2.3237   -0.8692   -1.3056 C   0  0  0  0  0
    1.9135   -1.2855   -2.7182 C   0  0  0  0  0
    2.8494   -1.9515   -3.5322 C   0  0  0  0  0
    2.5556   -2.2699   -4.8604 C   0  0  0  0  0
    1.3184   -1.9225   -5.3929 C   0  0  0  0  0
    0.3746   -1.2638   -4.6090 C   0  0  0  0  0
    0.6728   -0.9422   -3.2805 C   0  0  0  0  0
    0.9256   -2.3280   -7.1970 Br  0  0  0  0  0
    2.8596    0.4872   -1.3957 N   0  0  0  0  0
    3.7386    0.9661   -0.3254 C   0  0  0  0  0
    5.0055    0.1347   -0.1087 C   0  0  0  0  0
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    4.9540    2.3764   -2.0665 C   0  0  0  0  0
    4.2054    2.3766   -0.7160 C   0  0  0  0  0
    5.2966    3.8018   -2.4789 C   0  0  0  0  0
    6.1804    4.6525   -1.8357 C   0  0  0  0  0
    6.2815    6.1952   -2.5647 S   0  0  0  0  0
    5.0857    5.7881   -3.7113 C   0  0  0  0  0
    4.6505    4.4902   -3.5632 C   0  0  0  0  0
    7.4777    1.8662   -1.8566 C   0  0  0  0  0
    7.8651    1.9203   -0.6841 O   0  0  0  0  0
    8.2449    2.3650   -2.9102 N   0  0  0  0  0
    8.0191    2.0299   -4.3287 C   0  0  0  0  0
    8.6444    3.0220   -5.3279 C   0  0  0  0  0
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    9.6033    2.8280   -2.5942 C   0  0  0  0  0
   10.6291    4.1527   -5.9394 C   0  0  0  0  0
   10.7643    5.4740   -5.6978 N   0  0  0  0  0
   11.3209    6.2431   -6.6673 C   0  0  0  0  0
   11.7688    5.7535   -7.8819 C   0  0  0  0  0
   11.6375    4.3961   -8.1254 C   0  0  0  0  0
   11.0581    3.5892   -7.1456 C   0  0  0  0  0
   12.4708    6.7920   -9.0524 Cl  0  0  0  0  0
    1.5595   -0.7966    0.7312 H   0  0  0  0  0
    0.7119   -1.9452   -0.3132 H   0  0  0  0  0
    0.4044   -0.2101   -0.4679 H   0  0  0  0  0
    3.0969   -1.5765   -0.9852 H   0  0  0  0  0
    3.8296   -2.2090   -3.1365 H   0  0  0  0  0
    3.3014   -2.7742   -5.4687 H   0  0  0  0  0
   -0.5895   -0.9825   -5.0245 H   0  0  0  0  0
   -0.0703   -0.4009   -2.7010 H   0  0  0  0  0
    2.0930    1.1428   -1.5429 H   0  0  0  0  0
    3.1789    1.0295    0.6148 H   0  0  0  0  0
    4.7573   -0.8631    0.2705 H   0  0  0  0  0
    5.6134    0.6044    0.6759 H   0  0  0  0  0
    6.7993   -0.4730   -1.1202 H   0  0  0  0  0
    5.3412   -0.7027   -2.0418 H   0  0  0  0  0
    6.0939    0.9629   -3.2037 H   0  0  0  0  0
    4.2146    2.0521   -2.8154 H   0  0  0  0  0
    4.8493    2.7853    0.0743 H   0  0  0  0  0
    3.3380    3.0492   -0.7736 H   0  0  0  0  0
    6.7925    4.4423   -0.9681 H   0  0  0  0  0
    4.7534    6.5202   -4.4342 H   0  0  0  0  0
    3.8817    4.0553   -4.1905 H   0  0  0  0  0
    6.9532    1.9820   -4.5573 H   0  0  0  0  0
    8.4413    1.0292   -4.4810 H   0  0  0  0  0
    8.5669    2.5857   -6.3321 H   0  0  0  0  0
    8.0572    3.9510   -5.3222 H   0  0  0  0  0
   11.1787    4.0926   -3.3521 H   0  0  0  0  0
    9.5441    4.7812   -3.5177 H   0  0  0  0  0
   10.2487    1.9396   -2.5912 H   0  0  0  0  0
    9.6311    3.2607   -1.5887 H   0  0  0  0  0
   11.3955    7.2987   -6.4234 H   0  0  0  0  0
   11.9824    3.9588   -9.0571 H   0  0  0  0  0
   10.9597    2.5209   -7.3096 H   0  0  0  0  0
  1  2  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  2 10  1  0  0  0
  2  3  1  0  0  0
  2 40  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 41  1  0  0  0
  5  6  2  0  0  0
  5 42  1  0  0  0
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  6  9  1  0  0  0
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  7 43  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1940527

>  <PubChem CID>
57401830

>  <Formula>
C28H32BrClN4OS

>  <Molecular Weight>
588.005000

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

>  <XlogP>
5.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

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

>  <Isomeric SMILES>
C[C@H](C1=CC=C(C=C1)Br)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/C28H32BrClN4OS/c1-19(20-2-4-22(29)5-3-20)32-24-7-8-25(26(16-24)21-10-15-36-18-21)28(35)34-13-11-33(12-14-34)27-9-6-23(30)17-31-27/h2-6,9-10,15,17-19,24-26,32H,7-8,11-14,16H2,1H3/t19-,24-,25+,26-/m1/s1

>  <InChI Key>
SCXRDQGWPLPUEE-NEBIIKFJSA-N

