
 CHEMBL3358013

 64 67  0  0  0  0  0  0  0  0999 V2000
    1.1444    0.3134   -0.0182 C   0  0  0  0  0
    2.5664   -0.2557   -0.1240 C   0  0  0  0  0
    2.5205   -1.7077   -0.6730 C   0  0  0  0  0
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    3.1138   -0.9215   -2.9315 C   0  0  0  0  0
    3.1786    0.5328   -2.4201 C   0  0  0  0  0
    3.4411    0.5831   -0.9722 N   0  0  0  0  0
    3.7676    1.8344   -0.4652 C   0  0  0  0  0
    3.7716    2.0202    0.8661 N   0  0  0  0  0
    4.0510    3.2614    1.3278 C   0  0  0  0  0
    4.3167    4.3418    0.5257 C   0  0  0  0  0
    4.3434    4.0432   -0.8144 C   0  0  0  0  0
    4.0722    2.8220   -1.3231 N   0  0  0  0  0
    4.5419    5.5491    1.1115 O   0  0  0  0  0
    4.2461    6.6772    0.2847 C   0  0  0  0  0
    4.5038    7.9442    1.0510 C   0  0  0  0  0
    5.7262    8.6033    0.9171 C   0  0  0  0  0
    5.9763    9.8101    1.5634 C   0  0  0  0  0
    4.9955   10.3868    2.3796 C   0  0  0  0  0
    3.7732    9.7164    2.5418 C   0  0  0  0  0
    3.5308    8.5032    1.8884 C   0  0  0  0  0
    5.2414   11.7149    3.0445 C   0  0  0  0  0
    4.6086   13.0281    2.0000 S   0  0  0  0  0
    5.3937   13.0834    0.7812 O   0  0  0  0  0
    3.1601   12.9422    1.9582 O   0  0  0  0  0
    5.0110   14.4802    2.9387 C   0  0  0  0  0
    6.6804    8.0865    0.1287 F   0  0  0  0  0
    1.8705   -2.9511   -2.6336 C   0  0  0  0  0
    2.1930   -3.4776   -3.7916 N   0  0  0  0  0
    1.5908   -4.7096   -3.7397 C   0  0  0  0  0
    0.8812   -4.9425   -2.6286 N   0  0  0  0  0
    1.0701   -3.7770   -1.8866 O   0  0  0  0  0
    1.7363   -5.7046   -4.8445 C   0  0  0  0  0
    1.7623   -7.1500   -4.3399 C   0  0  0  0  0
    0.6440   -5.5277   -5.8989 C   0  0  0  0  0
    1.1427    1.3179    0.4164 H   0  0  0  0  0
    0.5261   -0.3219    0.6252 H   0  0  0  0  0
    0.6535    0.3771   -0.9946 H   0  0  0  0  0
    2.9849   -0.3284    0.8886 H   0  0  0  0  0
    1.7909   -2.2818   -0.0886 H   0  0  0  0  0
    3.5015   -2.1781   -0.5203 H   0  0  0  0  0
    4.1196   -1.3610   -2.9086 H   0  0  0  0  0
    2.7833   -0.8971   -3.9779 H   0  0  0  0  0
    3.9724    1.0347   -2.9876 H   0  0  0  0  0
    2.2334    1.0429   -2.6460 H   0  0  0  0  0
    4.0339    3.3603    2.4102 H   0  0  0  0  0
    4.5957    4.7753   -1.5728 H   0  0  0  0  0
    3.1927    6.6484   -0.0249 H   0  0  0  0  0
    4.8679    6.6802   -0.6179 H   0  0  0  0  0
    6.9330   10.2984    1.3979 H   0  0  0  0  0
    2.9854   10.1475    3.1589 H   0  0  0  0  0
    2.5685    8.0115    2.0191 H   0  0  0  0  0
    6.3111   11.8900    3.1955 H   0  0  0  0  0
    4.7338   11.7718    4.0116 H   0  0  0  0  0
    4.5072   14.4262    3.9055 H   0  0  0  0  0
    4.6608   15.3530    2.3835 H   0  0  0  0  0
    6.0936   14.5290    3.0677 H   0  0  0  0  0
    2.7025   -5.5155   -5.3313 H   0  0  0  0  0
    0.8075   -7.4358   -3.8836 H   0  0  0  0  0
    2.5465   -7.2888   -3.5871 H   0  0  0  0  0
    1.9601   -7.8451   -5.1627 H   0  0  0  0  0
   -0.3529   -5.6944   -5.4757 H   0  0  0  0  0
    0.7840   -6.2320   -6.7260 H   0  0  0  0  0
    0.6627   -4.5144   -6.3154 H   0  0  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  2  7  1  0  0  0
  2  3  1  0  0  0
  2 39  1  0  0  0
  3  4  1  0  0  0
  3 40  1  0  0  0
  3 41  1  0  0  0
  4  5  1  0  0  0
  4 28  1  0  0  0
  5  6  1  0  0  0
  5 42  1  0  0  0
  5 43  1  0  0  0
  6  7  1  0  0  0
  6 44  1  0  0  0
  6 45  1  0  0  0
  7  8  1  0  0  0
  8 13  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
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 31 32  1  0  0  0
 33 35  1  0  0  0
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 35 64  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3358013

>  <PubChem CID>
118722586

>  <Formula>
C23H29FN6O4S

>  <Molecular Weight>
504.581000

>  <IUPAC Name>
5-[(3R)-4-[5-[[2-fluoro-4-(methylsulfonylmethyl)phenyl]methoxy]pyrimidin-2-yl]-3-methylpiperazin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole

>  <XlogP>
3.1

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
11

>  <Canonical SMILES>
CC1CN(CCN1C2=NC=C(C=N2)OCC3=C(C=C(C=C3)CS(=O)(=O)C)F)C4=NC(=NO4)C(C)C

>  <Isomeric SMILES>
C[C@@H]1CN(CCN1C2=NC=C(C=N2)OCC3=C(C=C(C=C3)CS(=O)(=O)C)F)C4=NC(=NO4)C(C)C

>  <InChI Std. ID>
InChI=1S/C23H29FN6O4S/c1-15(2)21-27-23(34-28-21)29-7-8-30(16(3)12-29)22-25-10-19(11-26-22)33-13-18-6-5-17(9-20(18)24)14-35(4,31)32/h5-6,9-11,15-16H,7-8,12-14H2,1-4H3/t16-/m1/s1

>  <InChI Key>
HGOCZXVINVMQGD-MRXNPFEDSA-N

