
 CHEMBL1915022

 42 45  0  0  0  0  0  0  0  0999 V2000
    1.3222    3.0068   -2.4335 C   0  0  0  0  0
    2.6578    2.5080   -2.1327 N   0  0  0  0  0
    2.7708    2.0465   -0.7446 C   0  0  0  0  0
    4.1876    1.5564   -0.4482 C   0  0  0  0  0
    4.2289    1.4976    1.0801 C   0  0  0  0  0
    3.2709    2.5159    1.5244 N   0  0  0  0  0
    2.5926    3.1057    0.3641 C   0  0  0  0  0
    3.6274    3.3790    2.5544 C   0  0  0  0  0
    3.3861    4.7066    2.4037 N   0  0  0  0  0
    3.7263    5.5735    3.3558 C   0  0  0  0  0
    4.2531    5.2706    4.5316 N   0  0  0  0  0
    4.4679    3.9484    4.7418 C   0  0  0  0  0
    4.1723    2.9790    3.7898 C   0  0  0  0  0
    4.5330    1.4136    4.4046 S   0  0  0  0  0
    5.1069    2.0169    5.9037 C   0  0  0  0  0
    5.0131    3.4043    5.9597 C   0  0  0  0  0
    5.4391    4.0503    7.1472 C   0  0  0  0  0
    5.9404    3.3118    8.2266 C   0  0  0  0  0
    6.0296    1.9283    8.1476 C   0  0  0  0  0
    5.6141    1.2695    6.9852 C   0  0  0  0  0
    6.5016    1.0978    9.1280 O   0  0  0  0  0
    6.9289    1.7074   10.3399 C   0  0  0  0  0
    3.4580    6.9060    3.1063 N   0  0  0  0  0
    1.2709    3.2883   -3.4899 H   0  0  0  0  0
    1.0766    3.8947   -1.8424 H   0  0  0  0  0
    0.5625    2.2381   -2.2601 H   0  0  0  0  0
    3.3361    3.2515   -2.3029 H   0  0  0  0  0
    2.0734    1.2146   -0.5751 H   0  0  0  0  0
    4.9348    2.2778   -0.8046 H   0  0  0  0  0
    4.4103    0.5871   -0.9052 H   0  0  0  0  0
    3.8964    0.5130    1.4271 H   0  0  0  0  0
    5.2536    1.6723    1.4267 H   0  0  0  0  0
    1.5337    3.2912    0.5745 H   0  0  0  0  0
    3.0667    4.0442    0.0481 H   0  0  0  0  0
    5.3724    5.1343    7.2169 H   0  0  0  0  0
    6.2507    3.8585    9.1112 H   0  0  0  0  0
    5.6809    0.1865    6.9224 H   0  0  0  0  0
    7.2733    0.9139   11.0100 H   0  0  0  0  0
    6.1003    2.2249   10.8346 H   0  0  0  0  0
    7.7714    2.3848   10.1656 H   0  0  0  0  0
    2.7109    6.9730    2.4293 H   0  0  0  0  0
    3.3334    7.3961    3.9807 H   0  0  0  0  0
  1  2  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2  3  1  0  0  0
  2 27  1  0  0  0
  3  7  1  0  0  0
  3  4  1  0  0  0
  3 28  1  0  0  0
  4  5  1  0  0  0
  4 29  1  0  0  0
  4 30  1  0  0  0
  5  6  1  0  0  0
  5 31  1  0  0  0
  5 32  1  0  0  0
  6  7  1  0  0  0
  6  8  1  0  0  0
  7 33  1  0  0  0
  7 34  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 10 23  1  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 12 16  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 15 20  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 17 18  2  0  0  0
 17 35  1  0  0  0
 18 19  1  0  0  0
 18 36  1  0  0  0
 19 20  2  0  0  0
 19 21  1  0  0  0
 20 37  1  0  0  0
 21 22  1  0  0  0
 22 38  1  0  0  0
 22 39  1  0  0  0
 22 40  1  0  0  0
 23 41  1  0  0  0
 23 42  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1915022

>  <PubChem CID>
57402512

>  <Formula>
C16H19N5OS

>  <Molecular Weight>
329.422000

>  <IUPAC Name>
7-methoxy-4-[(3S)-3-(methylamino)pyrrolidin-1-yl]-[1]benzothiolo[3,2-d]pyrimidin-2-amine

>  <XlogP>
2.5

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CNC1CCN(C1)C2=NC(=NC3=C2SC4=C3C=CC(=C4)OC)N

>  <Isomeric SMILES>
CN[C@H]1CCN(C1)C2=NC(=NC3=C2SC4=C3C=CC(=C4)OC)N

>  <InChI Std. ID>
InChI=1S/C16H19N5OS/c1-18-9-5-6-21(8-9)15-14-13(19-16(17)20-15)11-4-3-10(22-2)7-12(11)23-14/h3-4,7,9,18H,5-6,8H2,1-2H3,(H2,17,19,20)/t9-/m0/s1

>  <InChI Key>
BFXKTIHIMJWWLN-VIFPVBQESA-N

