
 CHEMBL1914794

 42 45  0  0  0  0  0  0  0  0999 V2000
    0.7667    3.4131   -2.1451 C   0  0  0  0  0
    2.2204    3.3062   -2.1520 N   0  0  0  0  0
    2.7270    2.7358   -0.9005 C   0  0  0  0  0
    4.2519    2.6231   -0.9111 C   0  0  0  0  0
    4.5995    2.3874    0.5636 C   0  0  0  0  0
    3.4827    2.9746    1.3173 N   0  0  0  0  0
    2.5169    3.5621    0.3850 C   0  0  0  0  0
    3.8207    3.7285    2.4353 C   0  0  0  0  0
    3.5643    5.0579    2.4553 N   0  0  0  0  0
    3.8666    5.7838    3.5321 C   0  0  0  0  0
    4.3490    5.3203    4.6767 N   0  0  0  0  0
    4.5856    3.9852    4.7023 C   0  0  0  0  0
    4.3562    3.1659    3.6049 C   0  0  0  0  0
    4.7636    1.5375    3.9682 S   0  0  0  0  0
    5.2052    1.9047    5.5860 C   0  0  0  0  0
    5.0624    3.2638    5.8549 C   0  0  0  0  0
    5.3747    3.7168    7.1609 C   0  0  0  0  0
    5.8116    2.8221    8.1464 C   0  0  0  0  0
    5.9542    1.4719    7.8536 C   0  0  0  0  0
    5.6545    1.0026    6.5706 C   0  0  0  0  0
    6.3727    0.5026    8.7248 O   0  0  0  0  0
    6.7089    0.9200   10.0423 C   0  0  0  0  0
    3.5996    7.1375    3.4621 N   0  0  0  0  0
    0.4238    3.7781   -3.1186 H   0  0  0  0  0
    0.4143    4.1175   -1.3843 H   0  0  0  0  0
    0.2962    2.4386   -1.9754 H   0  0  0  0  0
    2.6230    4.2323   -2.2975 H   0  0  0  0  0
    2.3095    1.7286   -0.7626 H   0  0  0  0  0
    4.7125    3.5606   -1.2499 H   0  0  0  0  0
    4.6174    1.8169   -1.5552 H   0  0  0  0  0
    4.6497    1.3125    0.7695 H   0  0  0  0  0
    5.5724    2.8357    0.7992 H   0  0  0  0  0
    1.4942    3.4668    0.7647 H   0  0  0  0  0
    2.7265    4.6200    0.1792 H   0  0  0  0  0
    5.2632    4.7726    7.3991 H   0  0  0  0  0
    6.0265    3.2227    9.1320 H   0  0  0  0  0
    5.7613   -0.0541    6.3407 H   0  0  0  0  0
    7.0402    0.0376   10.5982 H   0  0  0  0  0
    5.8361    1.3316   10.5596 H   0  0  0  0  0
    7.5372    1.6362   10.0311 H   0  0  0  0  0
    2.8820    7.3017    2.7701 H   0  0  0  0  0
    3.4384    7.5011    4.3907 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>
CHEMBL1914794

>  <PubChem CID>
57391034

>  <Formula>
C16H19N5OS

>  <Molecular Weight>
329.422000

>  <IUPAC Name>
7-methoxy-4-[(3R)-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-/m1/s1

>  <InChI Key>
BFXKTIHIMJWWLN-SECBINFHSA-N

