
 CHEMBL271703

 42 44  0  0  0  0  0  0  0  0999 V2000
    1.4348    1.1120    0.7889 C   0  0  0  0  0
    2.4884    1.0734   -0.3156 C   0  0  0  0  0
    1.8291    0.7956   -1.6809 C   0  0  0  0  0
    2.8168    0.7409   -2.7108 O   0  0  0  0  0
    3.1788    2.3745   -0.3864 N   0  0  0  0  0
    4.5798    2.3971   -0.1952 C   0  0  0  0  0
    5.2792    1.2761   -0.4306 N   0  0  0  0  0
    6.6072    1.3528   -0.3130 C   0  0  0  0  0
    7.2870    2.4598   -0.0252 N   0  0  0  0  0
    6.5890    3.5688    0.1764 C   0  0  0  0  0
    7.2820    4.6793    0.4524 N   0  0  0  0  0
    6.6100    5.8238    0.6574 C   0  0  0  0  0
    5.2255    5.8583    0.6057 C   0  0  0  0  0
    4.4831    4.7662    0.3268 N   0  0  0  0  0
    5.1872    3.6180    0.1059 C   0  0  0  0  0
    7.3690    6.9499    0.9631 N   0  0  0  0  0
    7.5292   -0.1345   -0.5576 S   0  0  0  0  0
    7.5216   -0.1177   -2.3713 C   0  0  0  0  0
    8.1990   -1.3380   -2.9343 C   0  0  0  0  0
    9.5385   -1.2891   -3.3326 C   0  0  0  0  0
   10.1722   -2.4215   -3.8345 C   0  0  0  0  0
    9.4856   -3.6256   -3.9468 C   0  0  0  0  0
    8.1502   -3.6942   -3.5507 C   0  0  0  0  0
    7.5100   -2.5578   -3.0459 C   0  0  0  0  0
   11.4552   -2.3609   -4.2178 F   0  0  0  0  0
   10.2215   -0.1385   -3.2374 F   0  0  0  0  0
    1.9040    1.2804    1.7643 H   0  0  0  0  0
    0.8858    0.1656    0.8367 H   0  0  0  0  0
    0.7106    1.9177    0.6254 H   0  0  0  0  0
    3.1798    0.2522   -0.0941 H   0  0  0  0  0
    1.1153    1.5840   -1.9439 H   0  0  0  0  0
    1.2976   -0.1610   -1.6718 H   0  0  0  0  0
    3.4441    1.4566   -2.4875 H   0  0  0  0  0
    2.7596    3.1044    0.1944 H   0  0  0  0  0
    4.6748    6.7722    0.7967 H   0  0  0  0  0
    8.3500    6.6786    0.9097 H   0  0  0  0  0
    7.1687    7.7311    0.3483 H   0  0  0  0  0
    8.0172    0.7918   -2.7301 H   0  0  0  0  0
    6.4896   -0.0791   -2.7402 H   0  0  0  0  0
    9.9951   -4.5002   -4.3388 H   0  0  0  0  0
    7.6066   -4.6329   -3.6304 H   0  0  0  0  0
    6.4691   -2.6288   -2.7325 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  5  1  0  0  0
  2  3  1  0  0  0
  2 30  1  0  0  0
  3  4  1  0  0  0
  3 31  1  0  0  0
  3 32  1  0  0  0
  4 33  1  0  0  0
  5  6  1  0  0  0
  5 34  1  0  0  0
  6  7  2  0  0  0
  6 15  1  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  8 17  1  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 10 15  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
 13 35  1  0  0  0
 14 15  2  0  0  0
 16 36  1  0  0  0
 16 37  1  0  0  0
 17 18  1  0  0  0
 18 19  1  0  0  0
 18 38  1  0  0  0
 18 39  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 26  1  0  0  0
 21 22  2  0  0  0
 21 25  1  0  0  0
 22 23  1  0  0  0
 22 40  1  0  0  0
 23 24  2  0  0  0
 23 41  1  0  0  0
 24 42  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL271703

>  <PubChem CID>
9842742

>  <Formula>
C16H16F2N6OS

>  <Molecular Weight>
378.402000

>  <IUPAC Name>
(2R)-2-[[7-amino-2-[(2,3-difluorophenyl)methylsulfanyl]pteridin-4-yl]amino]propan-1-ol

>  <XlogP>
2.1

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CC(CO)NC1=NC(=NC2=NC(=CN=C21)N)SCC3=C(C(=CC=C3)F)F

>  <Isomeric SMILES>
C[C@H](CO)NC1=NC(=NC2=NC(=CN=C21)N)SCC3=C(C(=CC=C3)F)F

>  <InChI Std. ID>
InChI=1S/C16H16F2N6OS/c1-8(6-25)21-14-13-15(22-11(19)5-20-13)24-16(23-14)26-7-9-3-2-4-10(17)12(9)18/h2-5,8,25H,6-7H2,1H3,(H3,19,21,22,23,24)/t8-/m1/s1

>  <InChI Key>
BJILNBJSTFTMIK-MRVPVSSYSA-N

