
 CHEMBL1938418

 79 85  0  0  0  0  0  0  0  0999 V2000
    0.2265    3.7361   -2.7956 C   0  0  0  0  0
    0.5428    4.6999   -1.7991 O   0  0  0  0  0
    1.6543    5.4654   -2.0129 C   0  0  0  0  0
    2.5028    5.3951   -3.1126 C   0  0  0  0  0
    3.6145    6.2458   -3.2017 C   0  0  0  0  0
    3.9238    7.1949   -2.2076 C   0  0  0  0  0
    3.0391    7.2375   -1.1097 C   0  0  0  0  0
    1.9298    6.3912   -1.0110 C   0  0  0  0  0
    5.1968    8.1426   -2.2864 C   0  0  0  0  0
    5.9049    8.4989   -3.6314 C   0  0  0  0  0
    5.0154    9.7538   -3.7036 C   0  0  0  0  0
    4.9316    9.6929   -2.1682 C   0  0  0  0  0
    6.2164    7.8422   -1.2594 N   0  0  0  0  0
    6.5998    6.4178   -1.1452 C   0  0  0  0  0
    7.3649    5.8370   -2.3451 C   0  0  0  0  0
    8.8852    6.0085   -2.2761 C   0  0  0  0  0
    9.3364    7.2242   -1.4456 C   0  0  0  0  0
    8.7725    7.1486    0.0044 C   0  0  0  0  0
    7.4952    6.2782    0.0992 C   0  0  0  0  0
    9.7390    6.7640    1.1113 C   0  0  0  0  0
   10.6684    5.7394    1.0811 C   0  0  0  0  0
   11.6029    5.6417    2.5107 S   0  0  0  0  0
   10.7456    6.9325    3.2253 C   0  0  0  0  0
    9.7781    7.4329    2.3843 C   0  0  0  0  0
   10.8572    7.3883   -1.5429 C   0  0  0  0  0
   11.5472    6.4879   -2.0314 O   0  0  0  0  0
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   11.3128   10.5235    0.4791 C   0  0  0  0  0
   12.7792   10.6555    0.4038 N   0  0  0  0  0
   13.4518    9.3621    0.1715 C   0  0  0  0  0
   12.9038    8.6379   -1.0681 C   0  0  0  0  0
   13.2305   11.6948   -0.3351 C   0  0  0  0  0
   13.9006   11.6742   -1.4652 N   0  0  0  0  0
   14.1201   12.9957   -1.7434 C   0  0  0  0  0
   13.5938   13.7794   -0.7296 C   0  0  0  0  0
   12.9860   12.9463    0.1626 O   0  0  0  0  0
   13.6900   15.1621   -0.6651 C   0  0  0  0  0
   14.3579   15.7555   -1.7366 C   0  0  0  0  0
   14.8756   15.0136   -2.8019 C   0  0  0  0  0
   14.7639   13.6159   -2.8225 C   0  0  0  0  0
   14.5081   17.0872   -1.7459 F   0  0  0  0  0
   -0.6975    3.2340   -2.4936 H   0  0  0  0  0
    1.0115    2.9762   -2.8694 H   0  0  0  0  0
    0.0438    4.2121   -3.7647 H   0  0  0  0  0
    2.3369    4.6905   -3.9205 H   0  0  0  0  0
    4.2611    6.1527   -4.0719 H   0  0  0  0  0
    3.2255    7.9442   -0.3032 H   0  0  0  0  0
    1.2791    6.4558   -0.1424 H   0  0  0  0  0
    5.7743    7.8119   -4.4715 H   0  0  0  0  0
    6.9732    8.7415   -3.5564 H   0  0  0  0  0
    5.4870   10.6473   -4.1203 H   0  0  0  0  0
    4.0563    9.5897   -4.2079 H   0  0  0  0  0
    5.7185   10.2799   -1.6759 H   0  0  0  0  0
    3.9681   10.0003   -1.7509 H   0  0  0  0  0
    5.8955    8.1446   -0.3382 H   0  0  0  0  0
    5.7093    5.8056   -0.9662 H   0  0  0  0  0
    6.9933    6.2304   -3.2931 H   0  0  0  0  0
    7.1559    4.7598   -2.4008 H   0  0  0  0  0
    9.3207    5.0953   -1.8480 H   0  0  0  0  0
    9.2803    6.0722   -3.2981 H   0  0  0  0  0
    8.9039    8.0985   -1.9504 H   0  0  0  0  0
    8.4528    8.1719    0.2492 H   0  0  0  0  0
    7.7637    5.2200    0.2271 H   0  0  0  0  0
    6.9335    6.5497    1.0037 H   0  0  0  0  0
   10.8751    5.0509    0.2719 H   0  0  0  0  0
   10.9885    7.2623    4.2261 H   0  0  0  0  0
    9.1271    8.2526    2.6649 H   0  0  0  0  0
    9.6743    9.6753   -0.6612 H   0  0  0  0  0
   10.8975   10.4344   -1.6609 H   0  0  0  0  0
   10.8261   11.4985    0.6058 H   0  0  0  0  0
   11.0693    9.9350    1.3714 H   0  0  0  0  0
   14.5382    9.4911    0.0901 H   0  0  0  0  0
   13.2816    8.7334    1.0550 H   0  0  0  0  0
   13.1686    9.1694   -1.9890 H   0  0  0  0  0
   13.3608    7.6441   -1.1235 H   0  0  0  0  0
   13.2892   15.7373    0.1574 H   0  0  0  0  0
   15.3768   15.5312   -3.6154 H   0  0  0  0  0
   15.1667   13.0265   -3.6387 H   0  0  0  0  0
  1  2  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1938418

>  <PubChem CID>
57402913

>  <Formula>
C33H37FN4O3S

>  <Molecular Weight>
588.742000

>  <IUPAC Name>
[4-(6-fluoro-1,3-benzoxazol-2-yl)piperazin-1-yl]-[(1S,2S,4R)-4-[[1-(4-methoxyphenyl)cyclobutyl]amino]-2-thiophen-3-ylcyclohexyl]methanone

>  <XlogP>
5.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
COC1=CC=C(C=C1)C2(CCC2)NC3CCC(C(C3)C4=CSC=C4)C(=O)N5CCN(CC5)C6=NC7=C(O6)C=C(C=C7)F

>  <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=C(O6)C=C(C=C7)F

>  <InChI Std. ID>
InChI=1S/C33H37FN4O3S/c1-40-26-7-3-23(4-8-26)33(12-2-13-33)36-25-6-9-27(28(20-25)22-11-18-42-21-22)31(39)37-14-16-38(17-15-37)32-35-29-10-5-24(34)19-30(29)41-32/h3-5,7-8,10-11,18-19,21,25,27-28,36H,2,6,9,12-17,20H2,1H3/t25-,27+,28-/m1/s1

>  <InChI Key>
CRVUJSZHQDCFMW-FPNNDXFKSA-N

