
 CHEMBL270865

 54 57  0  0  0  0  0  0  0  0999 V2000
    2.6460    3.0625   -2.1333 C   0  0  0  0  0
    3.4939    2.1706   -1.2893 C   0  0  0  0  0
    3.1733    1.7714   -0.0068 C   0  0  0  0  0
    4.3568    0.7526    0.6837 S   0  0  0  0  0
    5.3351    0.8073   -0.7304 C   0  0  0  0  0
    4.7458    1.6058   -1.7079 C   0  0  0  0  0
    5.3164    1.8155   -2.9198 N   0  0  0  0  0
    6.4778    1.1865   -3.0908 C   0  0  0  0  0
    7.1154    0.4025   -2.2132 N   0  0  0  0  0
    6.5707    0.1955   -0.9928 C   0  0  0  0  0
    7.2314   -0.6178   -0.0641 N   0  0  0  0  0
    8.7005   -0.5930   -0.1300 C   0  0  0  0  0
    9.2434    0.4230    0.8773 C   0  0  0  0  0
    9.2625   -2.0236    0.1254 C   0  0  0  0  0
   10.7357   -2.1199    0.0519 N   0  0  0  0  0
   11.2384   -3.4298    0.5246 C   0  0  0  0  0
   11.0446   -4.5981   -0.4598 C   0  0  0  0  0
   11.6117   -4.2915   -1.8062 N   0  0  0  0  0
   11.0849   -2.9966   -2.3282 C   0  0  0  0  0
   11.2750   -1.8551   -1.3029 C   0  0  0  0  0
   13.2827   -4.5579   -1.9976 S   0  0  0  0  0
   13.9796   -3.3000   -1.8521 O   0  0  0  0  0
   13.6582   -5.7215   -1.2222 O   0  0  0  0  0
   13.3824   -5.0485   -3.7037 C   0  0  0  0  0
   14.1230   -4.2932   -4.6154 C   0  0  0  0  0
   14.2311   -4.7449   -5.9289 C   0  0  0  0  0
   13.6118   -5.9311   -6.3300 C   0  0  0  0  0
   12.8720   -6.6783   -5.4119 C   0  0  0  0  0
   12.7576   -6.2394   -4.0939 C   0  0  0  0  0
   15.1493   -3.8407   -7.0693 Cl  0  0  0  0  0
    3.2013    3.4609   -2.9885 H   0  0  0  0  0
    2.2820    3.9145   -1.5499 H   0  0  0  0  0
    1.7823    2.5098   -2.5166 H   0  0  0  0  0
    2.2916    2.0347    0.5628 H   0  0  0  0  0
    6.9669    1.3267   -4.0492 H   0  0  0  0  0
    6.8425   -0.5216    0.8697 H   0  0  0  0  0
    9.0307   -0.2840   -1.1243 H   0  0  0  0  0
    9.0372    0.1136    1.9075 H   0  0  0  0  0
    8.7853    1.4066    0.7272 H   0  0  0  0  0
   10.3262    0.5435    0.7677 H   0  0  0  0  0
    8.7855   -2.7278   -0.5676 H   0  0  0  0  0
    8.9403   -2.3256    1.1320 H   0  0  0  0  0
   10.7794   -3.6850    1.4876 H   0  0  0  0  0
   12.3105   -3.3198    0.7324 H   0  0  0  0  0
   11.4851   -5.5141   -0.0531 H   0  0  0  0  0
    9.9774   -4.8177   -0.5866 H   0  0  0  0  0
   11.5687   -2.7397   -3.2764 H   0  0  0  0  0
   10.0205   -3.1303   -2.5561 H   0  0  0  0  0
   12.3423   -1.6438   -1.1819 H   0  0  0  0  0
   10.8712   -0.9295   -1.7218 H   0  0  0  0  0
   14.6236   -3.3793   -4.3064 H   0  0  0  0  0
   13.7092   -6.2823   -7.3544 H   0  0  0  0  0
   12.3971   -7.6064   -5.7206 H   0  0  0  0  0
   12.1965   -6.8286   -3.3708 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  6  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 34  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  8 35  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 36  1  0  0  0
 12 14  1  0  0  0
 12 13  1  0  0  0
 12 37  1  0  0  0
 13 38  1  0  0  0
 13 39  1  0  0  0
 13 40  1  0  0  0
 14 15  1  0  0  0
 14 41  1  0  0  0
 14 42  1  0  0  0
 15 20  1  0  0  0
 15 16  1  0  0  0
 16 17  1  0  0  0
 16 43  1  0  0  0
 16 44  1  0  0  0
 17 18  1  0  0  0
 17 45  1  0  0  0
 17 46  1  0  0  0
 18 19  1  0  0  0
 18 21  1  0  0  0
 19 20  1  0  0  0
 19 47  1  0  0  0
 19 48  1  0  0  0
 20 49  1  0  0  0
 20 50  1  0  0  0
 21 24  1  0  0  0
 21 23  2  0  0  0
 21 22  2  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 51  1  0  0  0
 26 27  2  0  0  0
 26 30  1  0  0  0
 27 28  1  0  0  0
 27 52  1  0  0  0
 28 29  2  0  0  0
 28 53  1  0  0  0
 29 54  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL270865

>  <PubChem CID>
44454091

>  <Formula>
C20H24ClN5O2S2

>  <Molecular Weight>
466.015000

>  <IUPAC Name>
N-[(2S)-1-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]propan-2-yl]-7-methylthieno[3,2-d]pyrimidin-4-amine

>  <XlogP>
3.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC1=CSC2=C1N=CN=C2NC(C)CN3CCN(CC3)S(=O)(=O)C4=CC(=CC=C4)Cl

>  <Isomeric SMILES>
CC1=CSC2=C1N=CN=C2N[C@@H](C)CN3CCN(CC3)S(=O)(=O)C4=CC(=CC=C4)Cl

>  <InChI Std. ID>
InChI=1S/C20H24ClN5O2S2/c1-14-12-29-19-18(14)22-13-23-20(19)24-15(2)11-25-6-8-26(9-7-25)30(27,28)17-5-3-4-16(21)10-17/h3-5,10,12-13,15H,6-9,11H2,1-2H3,(H,22,23,24)/t15-/m0/s1

>  <InChI Key>
IBFNFMRLJWZZFU-HNNXBMFYSA-N

