
 CHEMBL2349182

 52 54  0  0  0  0  0  0  0  0999 V2000
    3.3619    1.5651   -3.4795 C   0  0  0  0  0
    4.3304    2.0880   -2.4134 C   0  0  0  0  0
    4.7910    3.4962   -2.7912 C   0  0  0  0  0
    3.6492    2.0299   -1.0304 C   0  0  0  0  0
    4.4941    2.5345    0.1515 C   0  0  0  0  0
    3.6738    2.4438    1.4590 C   0  0  0  0  0
    4.4274    2.9247    2.5713 O   0  0  0  0  0
    5.6990    1.7142    0.3136 N   0  0  0  0  0
    6.9629    2.2669    0.2510 C   0  0  0  0  0
    7.1146    3.6045    0.2020 N   0  0  0  0  0
    8.3424    4.1434    0.1355 C   0  0  0  0  0
    9.4933    3.4760    0.1520 N   0  0  0  0  0
    9.3564    2.1397    0.2254 C   0  0  0  0  0
    8.1248    1.4996    0.2664 C   0  0  0  0  0
    8.3874   -0.1964    0.3364 S   0  0  0  0  0
   10.0826    0.0710    0.3281 C   0  0  0  0  0
   10.4615    1.3182    0.2528 N   0  0  0  0  0
   10.9531   -0.9484    0.3830 N   0  0  0  0  0
    8.4042    5.9141   -0.0275 S   0  0  0  0  0
    9.9700    6.0566   -0.9460 C   0  0  0  0  0
   10.2095    7.4982   -1.3880 C   0  0  0  0  0
   11.5156    7.6036   -2.1403 C   0  0  0  0  0
   12.7117    7.8433   -1.4507 C   0  0  0  0  0
   13.9255    7.8871   -2.1370 C   0  0  0  0  0
   13.9555    7.6880   -3.5160 C   0  0  0  0  0
   12.7716    7.4452   -4.2105 C   0  0  0  0  0
   11.5561    7.4012   -3.5264 C   0  0  0  0  0
    3.0420    0.5434   -3.2494 H   0  0  0  0  0
    3.8376    1.5512   -4.4659 H   0  0  0  0  0
    2.4670    2.1939   -3.5452 H   0  0  0  0  0
    5.2067    1.4284   -2.4088 H   0  0  0  0  0
    3.9721    4.2185   -2.7092 H   0  0  0  0  0
    5.1619    3.5208   -3.8217 H   0  0  0  0  0
    5.6087    3.8343   -2.1498 H   0  0  0  0  0
    3.3458    0.9917   -0.8372 H   0  0  0  0  0
    2.7220    2.6176   -1.0694 H   0  0  0  0  0
    4.7387    3.5913   -0.0017 H   0  0  0  0  0
    3.3891    1.4082    1.6742 H   0  0  0  0  0
    2.7612    3.0440    1.3887 H   0  0  0  0  0
    5.3606    2.7234    2.3652 H   0  0  0  0  0
    5.6167    0.7095    0.2153 H   0  0  0  0  0
   11.9138   -0.7311    0.1424 H   0  0  0  0  0
   10.6493   -1.8765    0.1184 H   0  0  0  0  0
    9.9305    5.3993   -1.8230 H   0  0  0  0  0
   10.7928    5.7190   -0.3056 H   0  0  0  0  0
   10.2361    8.1736   -0.5232 H   0  0  0  0  0
    9.3932    7.8510   -2.0317 H   0  0  0  0  0
   12.7054    7.9881   -0.3725 H   0  0  0  0  0
   14.8489    8.0705   -1.5940 H   0  0  0  0  0
   14.9020    7.7181   -4.0487 H   0  0  0  0  0
   12.7957    7.2844   -5.2849 H   0  0  0  0  0
   10.6419    7.1998   -4.0803 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 31  1  0  0  0
  3 32  1  0  0  0
  3 33  1  0  0  0
  3 34  1  0  0  0
  4  5  1  0  0  0
  4 35  1  0  0  0
  4 36  1  0  0  0
  5  8  1  0  0  0
  5  6  1  0  0  0
  5 37  1  0  0  0
  6  7  1  0  0  0
  6 38  1  0  0  0
  6 39  1  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 41  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 19  1  0  0  0
 12 13  1  0  0  0
 13 17  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 16 18  1  0  0  0
 18 42  1  0  0  0
 18 43  1  0  0  0
 19 20  1  0  0  0
 20 21  1  0  0  0
 20 44  1  0  0  0
 20 45  1  0  0  0
 21 22  1  0  0  0
 21 46  1  0  0  0
 21 47  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 48  1  0  0  0
 24 25  2  0  0  0
 24 49  1  0  0  0
 25 26  1  0  0  0
 25 50  1  0  0  0
 26 27  2  0  0  0
 26 51  1  0  0  0
 27 52  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2349182

>  <PubChem CID>
71625503

>  <Formula>
C19H25N5OS2

>  <Molecular Weight>
403.563000

>  <IUPAC Name>
(2R)-2-[[2-amino-5-(2-phenylethylsulfanyl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]amino]-4-methylpentan-1-ol

>  <XlogP>
4.8

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC(C)CC(CO)NC1=NC(=NC2=C1SC(=N2)N)SCCC3=CC=CC=C3

>  <Isomeric SMILES>
CC(C)C[C@H](CO)NC1=NC(=NC2=C1SC(=N2)N)SCCC3=CC=CC=C3

>  <InChI Std. ID>
InChI=1S/C19H25N5OS2/c1-12(2)10-14(11-25)21-16-15-17(22-18(20)27-15)24-19(23-16)26-9-8-13-6-4-3-5-7-13/h3-7,12,14,25H,8-11H2,1-2H3,(H3,20,21,22,23,24)/t14-/m1/s1

>  <InChI Key>
BKQNUKCQBYWSPK-CQSZACIVSA-N

