
 CHEMBL3113843

 66 70  0  0  0  0  0  0  0  0999 V2000
    6.6639    9.4619   -5.7709 C   0  0  0  0  0
    5.7334    8.3151   -6.1820 C   0  0  0  0  0
    4.4024    8.8259   -6.7401 C   0  0  0  0  0
    6.4349    7.4806   -7.2650 C   0  0  0  0  0
    5.5376    7.3899   -5.0834 O   0  0  0  0  0
    4.9395    7.7760   -3.9274 C   0  0  0  0  0
    4.4331    8.8761   -3.7420 O   0  0  0  0  0
    5.0262    6.7898   -2.9367 N   0  0  0  0  0
    4.7401    7.2492   -1.5818 C   0  0  0  0  0
    4.8401    6.1988   -0.4804 C   0  0  0  0  0
    5.9466    5.1567   -0.6849 C   0  0  0  0  0
    5.8431    4.5798   -2.0950 C   0  0  0  0  0
    5.9352    5.6655   -3.1525 C   0  0  0  0  0
    7.3050    5.5932   -0.3594 N   0  0  0  0  0
    7.8928    6.7837   -0.6964 C   0  0  0  0  0
    9.1916    6.7689   -0.2471 C   0  0  0  0  0
    9.4246    5.5270    0.4041 C   0  0  0  0  0
    8.2407    4.8043    0.2826 C   0  0  0  0  0
    8.0314    3.5467    0.7044 N   0  0  0  0  0
    9.1278    3.0284    1.2752 C   0  0  0  0  0
   10.3224    3.6165    1.4674 N   0  0  0  0  0
   10.5147    4.9054    1.0656 C   0  0  0  0  0
   11.7371    5.5422    1.3269 N   0  0  0  0  0
   11.7300    6.9774    1.6647 C   0  0  0  0  0
   13.0441    7.3336    2.3788 C   0  0  0  0  0
   13.7207    6.0137    2.4654 C   0  0  0  0  0
   12.9301    5.0236    1.8748 C   0  0  0  0  0
   13.3782    3.7106    1.8623 C   0  0  0  0  0
   14.6111    3.4004    2.4519 C   0  0  0  0  0
   15.3888    4.4167    3.0319 C   0  0  0  0  0
   14.9463    5.7385    3.0505 C   0  0  0  0  0
   16.9462    4.0075    3.7830 S   0  0  0  0  0
   17.5299    5.2327    4.2956 O   0  0  0  0  0
   16.7097    2.8725    4.6550 O   0  0  0  0  0
   17.9476    3.4667    2.4233 C   0  0  0  0  0
    7.5820    9.0732   -5.3151 H   0  0  0  0  0
    6.2003   10.1172   -5.0272 H   0  0  0  0  0
    6.9391   10.0808   -6.6317 H   0  0  0  0  0
    3.8946    9.4958   -6.0402 H   0  0  0  0  0
    3.7173    7.9935   -6.9346 H   0  0  0  0  0
    4.5502    9.3819   -7.6722 H   0  0  0  0  0
    7.3875    7.0832   -6.8946 H   0  0  0  0  0
    6.6336    8.0675   -8.1677 H   0  0  0  0  0
    5.8262    6.6119   -7.5419 H   0  0  0  0  0
    3.7285    7.6758   -1.5779 H   0  0  0  0  0
    5.4020    8.0935   -1.3616 H   0  0  0  0  0
    4.9406    6.6924    0.4938 H   0  0  0  0  0
    3.8815    5.6621   -0.4516 H   0  0  0  0  0
    5.7289    4.3457    0.0231 H   0  0  0  0  0
    6.6204    3.8269   -2.2700 H   0  0  0  0  0
    4.8773    4.0674   -2.1975 H   0  0  0  0  0
    6.9541    6.0640   -3.2163 H   0  0  0  0  0
    5.7155    5.2189   -4.1297 H   0  0  0  0  0
    7.3842    7.5524   -1.2552 H   0  0  0  0  0
    9.8928    7.5738   -0.4083 H   0  0  0  0  0
    9.0421    2.0063    1.6319 H   0  0  0  0  0
   11.6625    7.5864    0.7579 H   0  0  0  0  0
   10.8826    7.2308    2.3152 H   0  0  0  0  0
   13.6324    8.0433    1.7886 H   0  0  0  0  0
   12.8498    7.7530    3.3707 H   0  0  0  0  0
   12.7838    2.9263    1.4037 H   0  0  0  0  0
   14.9473    2.3661    2.4646 H   0  0  0  0  0
   15.5288    6.5290    3.5153 H   0  0  0  0  0
   17.5041    2.5739    1.9791 H   0  0  0  0  0
   18.9401    3.2266    2.8138 H   0  0  0  0  0
   18.0216    4.2721    1.6928 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  5  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 39  1  0  0  0
  3 40  1  0  0  0
  3 41  1  0  0  0
  4 42  1  0  0  0
  4 43  1  0  0  0
  4 44  1  0  0  0
  5  6  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8 13  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 45  1  0  0  0
  9 46  1  0  0  0
 10 11  1  0  0  0
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 26 27  2  0  0  0
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 28 61  1  0  0  0
 29 30  1  0  0  0
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 30 31  2  0  0  0
 30 32  1  0  0  0
 31 63  1  0  0  0
 32 35  1  0  0  0
 32 34  2  0  0  0
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 35 64  1  0  0  0
 35 65  1  0  0  0
 35 66  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3113843

>  <PubChem CID>
58074082

>  <Formula>
C25H31N5O4S

>  <Molecular Weight>
497.614000

>  <IUPAC Name>
tert-butyl 4-[4-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate

>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC(C)(C)OC(=O)N1CCC(CC1)N2C=CC3=C2N=CN=C3N4CCC5=C4C=CC(=C5)S(=O)(=O)C

>  <Isomeric SMILES>
CC(C)(C)OC(=O)N1CCC(CC1)N2C=CC3=C2N=CN=C3N4CCC5=C4C=CC(=C5)S(=O)(=O)C

>  <InChI Std. ID>
InChI=1S/C25H31N5O4S/c1-25(2,3)34-24(31)28-11-8-18(9-12-28)29-14-10-20-22(29)26-16-27-23(20)30-13-7-17-15-19(35(4,32)33)5-6-21(17)30/h5-6,10,14-16,18H,7-9,11-13H2,1-4H3

>  <InChI Key>
ADHSJODREJUIPZ-UHFFFAOYSA-N

