
 CHEMBL56813

 40 42  0  0  0  0  0  0  0  0999 V2000
    0.8711    1.8450    1.3267 C   0  0  0  0  0
    2.3772    1.6403    1.3331 C   0  0  0  0  0
    2.9406    1.5954   -0.0891 C   0  0  0  0  0
    4.4060    1.3870   -0.0948 N   0  0  0  0  0
    5.2048    2.5121   -0.0227 C   0  0  0  0  0
    6.5568    2.4388   -0.0081 C   0  0  0  0  0
    7.2859    1.2338   -0.0617 C   0  0  0  0  0
    8.5128    1.2200   -0.0790 O   0  0  0  0  0
    6.4616    0.0910   -0.1030 N   0  0  0  0  0
    5.0234    0.1050   -0.1283 C   0  0  0  0  0
    4.1043   -1.3240   -0.1958 S   0  0  0  0  0
    7.2197   -1.1705   -0.1880 C   0  0  0  0  0
    7.5448   -1.5335   -1.6411 C   0  0  0  0  0
    8.3362   -2.8280   -1.7289 C   0  0  0  0  0
    6.9959    3.7268    0.0517 N   0  0  0  0  0
    5.8825    4.5353    0.0635 C   0  0  0  0  0
    4.7773    3.8080    0.0287 N   0  0  0  0  0
    5.9231    5.9685    0.0951 C   0  0  0  0  0
    4.8353    6.8206    0.0900 C   0  0  0  0  0
    5.2134    8.1950    0.1163 C   0  0  0  0  0
    6.5807    8.3505    0.1427 C   0  0  0  0  0
    7.3959    6.8477    0.1369 S   0  0  0  0  0
    0.4879    1.8735    2.3516 H   0  0  0  0  0
    0.3667    1.0298    0.7982 H   0  0  0  0  0
    0.6058    2.7880    0.8384 H   0  0  0  0  0
    2.6124    0.7126    1.8668 H   0  0  0  0  0
    2.8488    2.4534    1.8977 H   0  0  0  0  0
    2.7127    2.5303   -0.6167 H   0  0  0  0  0
    2.4470    0.8097   -0.6687 H   0  0  0  0  0
    6.6780   -1.9859    0.2998 H   0  0  0  0  0
    8.1548   -1.0693    0.3777 H   0  0  0  0  0
    8.1220   -0.7276   -2.1094 H   0  0  0  0  0
    6.6227   -1.6346   -2.2241 H   0  0  0  0  0
    9.2885   -2.7420   -1.1961 H   0  0  0  0  0
    8.5527   -3.0689   -2.7744 H   0  0  0  0  0
    7.7736   -3.6619   -1.2974 H   0  0  0  0  0
    7.9583    4.0373    0.0696 H   0  0  0  0  0
    3.8107    6.4666    0.0648 H   0  0  0  0  0
    4.5169    9.0246    0.1146 H   0  0  0  0  0
    7.1421    9.2747    0.1648 H   0  0  0  0  0
  1  2  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  2  3  1  0  0  0
  2 26  1  0  0  0
  2 27  1  0  0  0
  3  4  1  0  0  0
  3 28  1  0  0  0
  3 29  1  0  0  0
  4 10  1  0  0  0
  4  5  1  0  0  0
  5 17  1  0  0  0
  5  6  2  0  0  0
  6 15  1  0  0  0
  6  7  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
 10 11  2  0  0  0
 12 13  1  0  0  0
 12 30  1  0  0  0
 12 31  1  0  0  0
 13 14  1  0  0  0
 13 32  1  0  0  0
 13 33  1  0  0  0
 14 34  1  0  0  0
 14 35  1  0  0  0
 14 36  1  0  0  0
 15 16  1  0  0  0
 15 37  1  0  0  0
 16 17  2  0  0  0
 16 18  1  0  0  0
 18 19  2  0  0  0
 18 22  1  0  0  0
 19 20  1  0  0  0
 19 38  1  0  0  0
 20 21  2  0  0  0
 20 39  1  0  0  0
 21 22  1  0  0  0
 21 40  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL56813

>  <PubChem CID>
19382376

>  <Formula>
C15H18N4OS2

>  <Molecular Weight>
334.456000

>  <IUPAC Name>
1,3-dipropyl-2-sulfanylidene-8-thiophen-2-yl-7H-purin-6-one

>  <XlogP>
3.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCCN1C2=C(C(=O)N(C1=S)CCC)NC(=N2)C3=CC=CS3

>  <Isomeric SMILES>
CCCN1C2=C(C(=O)N(C1=S)CCC)NC(=N2)C3=CC=CS3

>  <InChI Std. ID>
InChI=1S/C15H18N4OS2/c1-3-7-18-13-11(14(20)19(8-4-2)15(18)21)16-12(17-13)10-6-5-9-22-10/h5-6,9H,3-4,7-8H2,1-2H3,(H,16,17)

>  <InChI Key>
AKMVZDXMRCPXFG-UHFFFAOYSA-N

