
 CHEMBL1940537

 79 85  0  0  0  0  0  0  0  0999 V2000
    3.9228   -0.9047   -3.7786 C   0  0  0  0  0
    3.9394   -0.2581   -2.5118 O   0  0  0  0  0
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    3.0504    3.2190   -3.4495 C   0  0  0  0  0
    3.3261    1.8541   -3.6055 C   0  0  0  0  0
    2.7357    5.4074   -2.0218 C   0  0  0  0  0
    2.1564    6.2335   -3.2202 C   0  0  0  0  0
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    8.9956   14.1566   -5.2148 N   0  0  0  0  0
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    4.2371   -1.9420   -3.6306 H   0  0  0  0  0
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    2.9104   -0.9173   -4.1964 H   0  0  0  0  0
    3.8535    1.0684   -0.3587 H   0  0  0  0  0
    3.3300    3.4605   -0.0905 H   0  0  0  0  0
    2.8423    3.7990   -4.3466 H   0  0  0  0  0
    3.3061    1.4455   -4.6101 H   0  0  0  0  0
    1.5876    5.6373   -3.9465 H   0  0  0  0  0
    2.8249    6.8667   -3.8007 H   0  0  0  0  0
    1.6188    7.9154   -1.8730 H   0  0  0  0  0
    0.2053    7.1384   -2.6178 H   0  0  0  0  0
    1.4507    6.0337   -0.2244 H   0  0  0  0  0
    0.6043    5.0224   -1.4073 H   0  0  0  0  0
    3.6649    7.1851   -1.3192 H   0  0  0  0  0
    5.3596    4.7702   -1.5628 H   0  0  0  0  0
    4.9790    5.7146   -3.8412 H   0  0  0  0  0
    6.6250    5.9189   -3.2875 H   0  0  0  0  0
    5.8068    7.9660   -4.3556 H   0  0  0  0  0
    4.4392    8.0467   -3.2866 H   0  0  0  0  0
    5.6362    9.5158   -2.2635 H   0  0  0  0  0
    5.3988    8.4490   -0.3844 H   0  0  0  0  0
    7.1715    6.0602   -0.8755 H   0  0  0  0  0
    5.9123    6.2760    0.3153 H   0  0  0  0  0
    9.2688    7.8501   -1.0912 H   0  0  0  0  0
    8.6540   10.0341    2.8188 H   0  0  0  0  0
    6.3433    9.4567    1.7152 H   0  0  0  0  0
    6.5299   11.1125   -1.5302 H   0  0  0  0  0
    6.3838   11.6528   -3.2128 H   0  0  0  0  0
    7.1377   13.5222   -1.7568 H   0  0  0  0  0
    8.4155   12.5273   -1.0891 H   0  0  0  0  0
   10.4988   12.3861   -4.1092 H   0  0  0  0  0
   10.3521   11.8762   -2.4348 H   0  0  0  0  0
    8.6215   10.9041   -4.7743 H   0  0  0  0  0
    9.8118    9.9700   -3.8635 H   0  0  0  0  0
    9.1626   15.5415   -7.7098 H   0  0  0  0  0
    7.2535   16.9391   -8.5191 H   0  0  0  0  0
    5.1869   17.1465   -7.1788 H   0  0  0  0  0
    4.9800   15.9744   -4.9643 H   0  0  0  0  0
  1  2  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1940537

>  <PubChem CID>
57393089

>  <Formula>
C33H38N4O3S

>  <Molecular Weight>
570.752000

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

>  <XlogP>
5.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
COC1=CC=C(C=C1)C2(CCC2)NC3CCC(C(C3)C4=CSC=C4)C(=O)N5CCN(CC5)C6=NC7=CC=CC=C7O6

>  <Isomeric SMILES>
COC1=CC=C(C=C1)C2(CCC2)N[C@@H]3CC[C@@H]([C@H](C3)C4=CSC=C4)C(=O)N5CCN(CC5)C6=NC7=CC=CC=C7O6

>  <InChI Std. ID>
InChI=1S/C33H38N4O3S/c1-39-26-10-7-24(8-11-26)33(14-4-15-33)35-25-9-12-27(28(21-25)23-13-20-41-22-23)31(38)36-16-18-37(19-17-36)32-34-29-5-2-3-6-30(29)40-32/h2-3,5-8,10-11,13,20,22,25,27-28,35H,4,9,12,14-19,21H2,1H3/t25-,27+,28-/m1/s1

>  <InChI Key>
BWSHDRWLKAYFNJ-FPNNDXFKSA-N

