
 CHEMBL303986

 49 53  0  0  0  0  0  0  0  0999 V2000
    1.4178    3.1596    1.2478 C   0  0  0  0  0
    0.2321    2.2379    1.5054 C   0  0  0  0  0
    0.8946    0.8869    1.7333 C   0  0  0  0  0
    2.0986    0.9327    0.9242 N   0  0  0  0  0
    2.3687    2.2795    0.4483 C   0  0  0  0  0
    2.8760   -0.1876    0.7304 C   0  0  0  0  0
    2.5839   -1.2783    1.2289 O   0  0  0  0  0
    4.1389   -0.0392   -0.1306 C   0  0  0  0  0
    5.2919    0.4321    0.6718 N   0  0  0  0  0
    5.7103   -0.5610    1.6922 C   0  0  0  0  0
    6.3503   -1.8514    1.1324 C   0  0  0  0  0
    7.4916   -1.5374    0.2434 N   0  0  0  0  0
    7.1350   -0.5521   -0.8017 C   0  0  0  0  0
    6.4608    0.6992   -0.1977 C   0  0  0  0  0
    8.3222   -2.5983   -0.1396 C   0  0  0  0  0
    8.4171   -2.8756   -1.4275 N   0  0  0  0  0
    9.2232   -3.9703   -1.7839 C   0  0  0  0  0
    9.9046   -4.7461   -0.8962 C   0  0  0  0  0
    9.8436   -4.4552    0.4435 N   0  0  0  0  0
    9.0802   -3.3785    0.8486 C   0  0  0  0  0
    9.2597   -3.2370    2.2132 C   0  0  0  0  0
   10.0941   -4.2958    2.6500 C   0  0  0  0  0
   10.4336   -5.0366    1.5383 C   0  0  0  0  0
   10.7835   -5.9960   -1.5802 S   0  0  0  0  0
   10.2551   -5.5177   -3.1551 C   0  0  0  0  0
    9.4200   -4.4123   -3.1137 C   0  0  0  0  0
    1.1420    4.0744    0.7163 H   0  0  0  0  0
    1.8809    3.4413    2.2011 H   0  0  0  0  0
   -0.4066    2.1986    0.6148 H   0  0  0  0  0
   -0.3806    2.5553    2.3536 H   0  0  0  0  0
    1.1948    0.7586    2.7792 H   0  0  0  0  0
    0.2581    0.0465    1.4403 H   0  0  0  0  0
    3.4158    2.5567    0.5913 H   0  0  0  0  0
    2.1299    2.3089   -0.6207 H   0  0  0  0  0
    3.9246    0.6700   -0.9382 H   0  0  0  0  0
    4.3235   -1.0029   -0.6181 H   0  0  0  0  0
    4.8758   -0.8184    2.3530 H   0  0  0  0  0
    6.4452   -0.0703    2.3455 H   0  0  0  0  0
    6.6670   -2.4638    1.9811 H   0  0  0  0  0
    5.6097   -2.4411    0.5793 H   0  0  0  0  0
    8.0429   -0.2269   -1.3246 H   0  0  0  0  0
    6.4722   -1.0150   -1.5429 H   0  0  0  0  0
    7.2057    1.2396    0.4019 H   0  0  0  0  0
    6.1778    1.3885   -1.0026 H   0  0  0  0  0
    8.8357   -2.4566    2.8308 H   0  0  0  0  0
   10.4227   -4.4902    3.6631 H   0  0  0  0  0
   11.0591   -5.9132    1.4386 H   0  0  0  0  0
   10.5832   -6.0700   -4.0247 H   0  0  0  0  0
    8.9795   -3.9552   -3.9898 H   0  0  0  0  0
  1  5  1  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  3  1  0  0  0
  2 29  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  5  1  0  0  0
  4  6  1  0  0  0
  5 33  1  0  0  0
  5 34  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
  8 35  1  0  0  0
  8 36  1  0  0  0
  9 14  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 37  1  0  0  0
 10 38  1  0  0  0
 11 12  1  0  0  0
 11 39  1  0  0  0
 11 40  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  1  0  0  0
 13 41  1  0  0  0
 13 42  1  0  0  0
 14 43  1  0  0  0
 14 44  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 17 26  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 18 24  1  0  0  0
 19 20  1  0  0  0
 19 23  1  0  0  0
 20 21  2  0  0  0
 21 22  1  0  0  0
 21 45  1  0  0  0
 22 23  2  0  0  0
 22 46  1  0  0  0
 23 47  1  0  0  0
 24 25  1  0  0  0
 25 26  2  0  0  0
 25 48  1  0  0  0
 26 49  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL303986

>  <PubChem CID>
10737848

>  <Formula>
C19H23N5OS

>  <Molecular Weight>
369.487000

>  <IUPAC Name>


>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CCN(C1)C(=O)CN2CCN(CC2)C3=NC4=C(N5C3=CC=C5)SC=C4

>  <Isomeric SMILES>
C1CCN(C1)C(=O)CN2CCN(CC2)C3=NC4=C(N5C3=CC=C5)SC=C4

>  <InChI Std. ID>
InChI=1S/C19H23N5OS/c25-17(22-6-1-2-7-22)14-21-9-11-23(12-10-21)18-16-4-3-8-24(16)19-15(20-18)5-13-26-19/h3-5,8,13H,1-2,6-7,9-12,14H2

>  <InChI Key>
BGPSOKRQZWMDEI-UHFFFAOYSA-N

