
 CHEMBL3622177

 65 68  0  0  0  0  0  0  0  0999 V2000
   19.5182    4.0439   -3.9460 C   0  0  0  0  0
   18.1571    3.5669   -3.4778 C   0  0  0  0  0
   16.8417    4.3656   -4.3747 S   0  0  0  0  0
   16.8617    5.7785   -4.0411 O   0  0  0  0  0
   16.8917    3.9247   -5.7565 O   0  0  0  0  0
   15.3648    3.6710   -3.6760 C   0  0  0  0  0
   14.4819    4.4826   -2.9640 C   0  0  0  0  0
   13.3238    3.9195   -2.4381 C   0  0  0  0  0
   13.0285    2.5642   -2.6083 C   0  0  0  0  0
   13.9208    1.7670   -3.3434 C   0  0  0  0  0
   15.0862    2.3163   -3.8802 C   0  0  0  0  0
   11.7804    1.9691   -2.0190 C   0  0  0  0  0
   12.1743    0.9527   -1.1029 O   0  0  0  0  0
   11.0569    0.2558   -0.5606 C   0  0  0  0  0
   11.5896   -0.7754    0.3815 C   0  0  0  0  0
   11.1341   -2.2130    0.3513 C   0  0  0  0  0
   12.5056   -1.8506   -0.1643 C   0  0  0  0  0
   13.7587   -2.2045    0.6043 C   0  0  0  0  0
   14.4216   -3.4765    0.0629 C   0  0  0  0  0
   15.1422   -3.2663   -1.2728 C   0  0  0  0  0
   16.0373   -2.1096   -1.2073 N   0  0  0  0  0
   15.4362   -0.8545   -0.7557 C   0  0  0  0  0
   14.7712   -1.0523    0.6047 C   0  0  0  0  0
   16.8695   -1.9672   -2.3253 C   0  0  0  0  0
   17.4831   -0.7880   -2.5409 N   0  0  0  0  0
   18.3184   -0.6950   -3.5960 C   0  0  0  0  0
   18.5459   -1.7098   -4.4915 C   0  0  0  0  0
   17.8935   -2.8781   -4.1879 C   0  0  0  0  0
   17.0607   -3.0232   -3.1365 N   0  0  0  0  0
   19.4502   -1.5622   -5.6657 C   0  0  0  0  0
   20.7723   -1.9069   -5.2702 O   0  0  0  0  0
   21.6928   -1.7704   -6.3451 C   0  0  0  0  0
   12.4796    4.7073   -1.7573 F   0  0  0  0  0
   20.3126    3.5108   -3.4154 H   0  0  0  0  0
   19.6434    5.1157   -3.7626 H   0  0  0  0  0
   19.6502    3.8719   -5.0194 H   0  0  0  0  0
   18.0198    3.7804   -2.4141 H   0  0  0  0  0
   18.0634    2.4914   -3.6449 H   0  0  0  0  0
   14.6723    5.5413   -2.8148 H   0  0  0  0  0
   13.7107    0.7084   -3.4889 H   0  0  0  0  0
   15.7599    1.6827   -4.4532 H   0  0  0  0  0
   11.1692    1.5430   -2.8238 H   0  0  0  0  0
   11.1854    2.7221   -1.4909 H   0  0  0  0  0
   10.4821   -0.2072   -1.3707 H   0  0  0  0  0
   10.4091    0.9539   -0.0189 H   0  0  0  0  0
   11.8335   -0.3406    1.3447 H   0  0  0  0  0
   10.3817   -2.5057   -0.3724 H   0  0  0  0  0
   11.0563   -2.7372    1.2976 H   0  0  0  0  0
   12.6508   -1.8674   -1.2395 H   0  0  0  0  0
   13.4743   -2.3955    1.6479 H   0  0  0  0  0
   13.6815   -4.2786   -0.0448 H   0  0  0  0  0
   15.1578   -3.8222    0.8008 H   0  0  0  0  0
   15.7004   -4.1887   -1.4788 H   0  0  0  0  0
   14.4098   -3.1360   -2.0795 H   0  0  0  0  0
   16.1877   -0.0652   -0.6316 H   0  0  0  0  0
   14.7021   -0.5026   -1.4892 H   0  0  0  0  0
   15.5492   -1.2713    1.3480 H   0  0  0  0  0
   14.2958   -0.1149    0.9154 H   0  0  0  0  0
   18.8204    0.2617   -3.6963 H   0  0  0  0  0
   18.0192   -3.7712   -4.7932 H   0  0  0  0  0
   19.4261   -0.5280   -6.0314 H   0  0  0  0  0
   19.1198   -2.2148   -6.4828 H   0  0  0  0  0
   22.6824   -2.0735   -5.9929 H   0  0  0  0  0
   21.7428   -0.7279   -6.6743 H   0  0  0  0  0
   21.4062   -2.4159   -7.1811 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  3  1  0  0  0
  2 37  1  0  0  0
  2 38  1  0  0  0
  3  6  1  0  0  0
  3  5  2  0  0  0
  3  4  2  0  0  0
  6  7  2  0  0  0
  6 11  1  0  0  0
  7  8  1  0  0  0
  7 39  1  0  0  0
  8  9  2  0  0  0
  8 33  1  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
 10 11  2  0  0  0
 10 40  1  0  0  0
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 20 21  1  0  0  0
 20 53  1  0  0  0
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 21 22  1  0  0  0
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 24 29  1  0  0  0
 24 25  2  0  0  0
 25 26  1  0  0  0
 26 27  2  0  0  0
 26 59  1  0  0  0
 27 28  1  0  0  0
 27 30  1  0  0  0
 28 29  2  0  0  0
 28 60  1  0  0  0
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 31 32  1  0  0  0
 32 63  1  0  0  0
 32 64  1  0  0  0
 32 65  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3622177

>  <PubChem CID>
71116113

>  <Formula>
C24H32FN3O4S

>  <Molecular Weight>
477.595000

>  <IUPAC Name>
2-[4-[(1R,2R)-2-[(4-ethylsulfonyl-2-fluorophenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]-5-(methoxymethyl)pyrimidine

>  <XlogP>
2.8

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CCS(=O)(=O)C1=CC(=C(C=C1)COCC2CC2C3CCN(CC3)C4=NC=C(C=N4)COC)F

>  <Isomeric SMILES>
CCS(=O)(=O)C1=CC(=C(C=C1)COC[C@@H]2C[C@@H]2C3CCN(CC3)C4=NC=C(C=N4)COC)F

>  <InChI Std. ID>
InChI=1S/C24H32FN3O4S/c1-3-33(29,30)21-5-4-19(23(25)11-21)15-32-16-20-10-22(20)18-6-8-28(9-7-18)24-26-12-17(13-27-24)14-31-2/h4-5,11-13,18,20,22H,3,6-10,14-16H2,1-2H3/t20-,22+/m0/s1

>  <InChI Key>
CSGBBNSZGZUUSJ-RBBKRZOGSA-N

