
 CHEMBL3321826

 64 67  0  0  0  0  0  0  0  0999 V2000
    8.2814    2.4772    4.9692 C   0  0  0  0  0
    6.7647    2.2608    4.9648 C   0  0  0  0  0
    6.3952    0.7774    5.0201 C   0  0  0  0  0
    6.1591    2.9687    6.1870 C   0  0  0  0  0
    6.1701    2.9364    3.8316 O   0  0  0  0  0
    6.4033    2.5398    2.5544 C   0  0  0  0  0
    6.9864    1.5094    2.2431 O   0  0  0  0  0
    5.9418    3.4827    1.6304 N   0  0  0  0  0
    6.4302    3.3123    0.2658 C   0  0  0  0  0
    5.8533    4.3056   -0.7429 C   0  0  0  0  0
    5.9710    5.7536   -0.2237 C   0  0  0  0  0
    5.1383    5.7782    1.0652 C   0  0  0  0  0
    5.7009    4.8398    2.1154 C   0  0  0  0  0
    7.4081    6.1069   -0.0791 N   0  0  0  0  0
    8.1866    6.1261   -1.3250 C   0  0  0  0  0
    7.8012    7.1246    0.7949 C   0  0  0  0  0
    6.9375    8.1099    1.1227 N   0  0  0  0  0
    7.3115    9.0430    2.0057 C   0  0  0  0  0
    8.4908    9.1602    2.6128 N   0  0  0  0  0
    9.3914    8.1971    2.2887 C   0  0  0  0  0
    9.0758    7.1641    1.4060 C   0  0  0  0  0
   10.3967    6.0655    1.2676 S   0  0  0  0  0
   11.3945    7.0127    2.2717 C   0  0  0  0  0
   10.7501    8.1222    2.7848 C   0  0  0  0  0
   11.4509    9.0713    3.6641 C   0  0  0  0  0
   12.4601    8.6446    4.5460 C   0  0  0  0  0
   13.1487    9.5612    5.3490 C   0  0  0  0  0
   12.8294   10.9179    5.2750 C   0  0  0  0  0
   11.8122   11.3606    4.4317 C   0  0  0  0  0
   11.1348   10.4389    3.6283 C   0  0  0  0  0
   13.7187   12.0799    6.2810 S   0  0  0  0  0
   13.1544   13.3964    6.0485 O   0  0  0  0  0
   13.7859   11.5223    7.6174 O   0  0  0  0  0
   15.3538   12.0724    5.5877 C   0  0  0  0  0
    8.5227    3.5449    4.9019 H   0  0  0  0  0
    8.7604    1.9979    4.1092 H   0  0  0  0  0
    8.7406    2.0755    5.8788 H   0  0  0  0  0
    6.9372    0.1935    4.2711 H   0  0  0  0  0
    5.3259    0.6335    4.8262 H   0  0  0  0  0
    6.6361    0.3432    5.9970 H   0  0  0  0  0
    6.3873    4.0411    6.1700 H   0  0  0  0  0
    6.5322    2.5508    7.1272 H   0  0  0  0  0
    5.0659    2.8873    6.1786 H   0  0  0  0  0
    6.1956    2.2913   -0.0589 H   0  0  0  0  0
    7.5247    3.3905    0.2908 H   0  0  0  0  0
    6.3585    4.1800   -1.7066 H   0  0  0  0  0
    4.7966    4.0691   -0.9189 H   0  0  0  0  0
    5.5084    6.4357   -0.9489 H   0  0  0  0  0
    5.0289    6.7814    1.4822 H   0  0  0  0  0
    4.1128    5.4631    0.8256 H   0  0  0  0  0
    6.6463    5.2215    2.5179 H   0  0  0  0  0
    4.9964    4.7938    2.9544 H   0  0  0  0  0
    7.5337    6.1787   -2.2036 H   0  0  0  0  0
    8.7727    5.2036   -1.3998 H   0  0  0  0  0
    8.8754    6.9762   -1.4019 H   0  0  0  0  0
    6.5648    9.7904    2.2564 H   0  0  0  0  0
   12.4160    6.6953    2.4314 H   0  0  0  0  0
   12.7180    7.5914    4.6319 H   0  0  0  0  0
   13.9174    9.2053    6.0320 H   0  0  0  0  0
   11.5338   12.4117    4.3893 H   0  0  0  0  0
   10.3546   10.8127    2.9678 H   0  0  0  0  0
   15.7816   11.0699    5.6947 H   0  0  0  0  0
   15.9573   12.7881    6.1385 H   0  0  0  0  0
   15.2961   12.3566    4.5390 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  5  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 38  1  0  0  0
  3 39  1  0  0  0
  3 40  1  0  0  0
  4 41  1  0  0  0
  4 42  1  0  0  0
  4 43  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 44  1  0  0  0
  9 45  1  0  0  0
 10 11  1  0  0  0
 10 46  1  0  0  0
 10 47  1  0  0  0
 11 12  1  0  0  0
 11 14  1  0  0  0
 11 48  1  0  0  0
 12 13  1  0  0  0
 12 49  1  0  0  0
 12 50  1  0  0  0
 13 51  1  0  0  0
 13 52  1  0  0  0
 14 16  1  0  0  0
 14 15  1  0  0  0
 15 53  1  0  0  0
 15 54  1  0  0  0
 15 55  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 18 19  2  0  0  0
 18 56  1  0  0  0
 19 20  1  0  0  0
 20 24  1  0  0  0
 20 21  2  0  0  0
 21 22  1  0  0  0
 22 23  1  0  0  0
 23 24  2  0  0  0
 23 57  1  0  0  0
 24 25  1  0  0  0
 25 26  2  0  0  0
 25 30  1  0  0  0
 26 27  1  0  0  0
 26 58  1  0  0  0
 27 28  2  0  0  0
 27 59  1  0  0  0
 28 29  1  0  0  0
 28 31  1  0  0  0
 29 30  2  0  0  0
 29 60  1  0  0  0
 30 61  1  0  0  0
 31 34  1  0  0  0
 31 33  2  0  0  0
 31 32  2  0  0  0
 34 62  1  0  0  0
 34 63  1  0  0  0
 34 64  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3321826

>  <PubChem CID>
68299301

>  <Formula>
C24H30N4O4S2

>  <Molecular Weight>
502.648000

>  <IUPAC Name>
tert-butyl 4-[methyl-[7-(4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC(C)(C)OC(=O)N1CCC(CC1)N(C)C2=NC=NC3=C2SC=C3C4=CC=C(C=C4)S(=O)(=O)C

>  <Isomeric SMILES>
CC(C)(C)OC(=O)N1CCC(CC1)N(C)C2=NC=NC3=C2SC=C3C4=CC=C(C=C4)S(=O)(=O)C

>  <InChI Std. ID>
InChI=1S/C24H30N4O4S2/c1-24(2,3)32-23(29)28-12-10-17(11-13-28)27(4)22-21-20(25-15-26-22)19(14-33-21)16-6-8-18(9-7-16)34(5,30)31/h6-9,14-15,17H,10-13H2,1-5H3

>  <InChI Key>
BCTBEGQOLMHQIT-UHFFFAOYSA-N

