
 852168-54-8

 44 46  0  0  0  0  0  0  0  0999 V2000
    9.7368    6.9870   -8.1449 C   0  0  0  0  0
    8.7697    5.8484   -7.8606 C   0  0  0  0  0
    9.2409    5.0096   -6.7203 C   0  0  0  0  0
   10.0894    4.0083   -6.8294 N   0  0  0  0  0
   10.3634    3.4248   -5.6059 N   0  0  0  0  0
    9.7174    4.0139   -4.6310 C   0  0  0  0  0
    8.7055    5.3021   -5.1114 S   0  0  0  0  0
    9.7127    3.7599   -3.2886 N   0  0  0  0  0
   10.5365    2.8147   -2.7174 C   0  0  0  0  0
   11.3373    2.0972   -3.3113 O   0  0  0  0  0
   10.3281    2.6586   -1.2214 C   0  0  0  0  0
   10.4685    4.2505   -0.3549 S   0  0  0  0  0
   12.1995    4.6005   -0.6511 C   0  0  0  0  0
   13.0222    3.6270   -0.2029 N   0  0  0  0  0
   14.3379    3.8710   -0.2326 C   0  0  0  0  0
   14.8716    5.0457   -0.5923 N   0  0  0  0  0
   14.0311    6.0054   -1.0360 C   0  0  0  0  0
   12.6746    5.8068   -1.1382 C   0  0  0  0  0
   11.8571    6.8495   -1.7663 C   0  0  0  0  0
   10.7197    6.5959   -2.1527 O   0  0  0  0  0
   12.4654    8.0836   -1.9543 N   0  0  0  0  0
   13.8259    8.3233   -1.8026 C   0  0  0  0  0
   14.3183    9.4234   -2.0605 O   0  0  0  0  0
   14.5894    7.2597   -1.3647 N   0  0  0  0  0
   16.0209    7.4339   -1.1544 C   0  0  0  0  0
   11.6728    9.1635   -2.5161 C   0  0  0  0  0
   15.2705    2.7902    0.2153 C   0  0  0  0  0
    9.3780    7.5895   -8.9852 H   0  0  0  0  0
   10.7317    6.6059   -8.4002 H   0  0  0  0  0
    9.8434    7.6449   -7.2756 H   0  0  0  0  0
    8.6805    5.2190   -8.7540 H   0  0  0  0  0
    7.7710    6.2536   -7.6609 H   0  0  0  0  0
    9.1884    4.3978   -2.7040 H   0  0  0  0  0
   11.0459    1.9367   -0.8200 H   0  0  0  0  0
    9.3237    2.2555   -1.0557 H   0  0  0  0  0
   16.5722    6.7075   -1.7593 H   0  0  0  0  0
   16.2498    7.2899   -0.0927 H   0  0  0  0  0
   16.3553    8.4359   -1.4372 H   0  0  0  0  0
   11.8945   10.0979   -1.9904 H   0  0  0  0  0
   10.6002    8.9654   -2.4438 H   0  0  0  0  0
   11.9457    9.2828   -3.5698 H   0  0  0  0  0
   14.7617    1.8221    0.2449 H   0  0  0  0  0
   15.6504    3.0193    1.2149 H   0  0  0  0  0
   16.1158    2.7120   -0.4756 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  3  1  0  0  0
  2 31  1  0  0  0
  2 32  1  0  0  0
  3  7  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  6  8  1  0  0  0
  8  9  1  0  0  0
  8 33  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  1  0  0  0
 11 34  1  0  0  0
 11 35  1  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 15 16  2  0  0  0
 15 27  1  0  0  0
 16 17  1  0  0  0
 17 24  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 22  1  0  0  0
 21 26  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 25  1  0  0  0
 25 36  1  0  0  0
 25 37  1  0  0  0
 25 38  1  0  0  0
 26 39  1  0  0  0
 26 40  1  0  0  0
 26 41  1  0  0  0
 27 42  1  0  0  0
 27 43  1  0  0  0
 27 44  1  0  0  0
M  END

>  <Chemical Name>
852168-54-8

>  <PubChem CID>
3348974

>  <Formula>
C15H17N7O3S2

>  <Molecular Weight>
407.467000

>  <IUPAC Name>
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-(1,3,7-trimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide

>  <XlogP>
1.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CCC1=NN=C(S1)NC(=O)CSC2=NC(=NC3=C2C(=O)N(C(=O)N3C)C)C

>  <Isomeric SMILES>
CCC1=NN=C(S1)NC(=O)CSC2=NC(=NC3=C2C(=O)N(C(=O)N3C)C)C

>  <InChI Std. ID>
InChI=1S/C15H17N7O3S2/c1-5-9-19-20-14(27-9)18-8(23)6-26-12-10-11(16-7(2)17-12)21(3)15(25)22(4)13(10)24/h5-6H2,1-4H3,(H,18,20,23)

>  <InChI Key>
APVYMSKIUYPWIY-UHFFFAOYSA-N

