
 CHEMBL62366

 45 49  0  0  0  0  0  0  0  0999 V2000
   -0.3808    0.0413   -1.9249 C   0  0  0  0  0
    0.5529   -0.8781   -1.2774 N   0  0  0  0  0
    0.6781   -2.1470   -2.0257 C   0  0  0  0  0
    1.4690   -2.0561   -3.3493 C   0  0  0  0  0
    2.8028   -1.4617   -3.1284 N   0  0  0  0  0
    2.7183   -0.1593   -2.4325 C   0  0  0  0  0
    1.8969   -0.2765   -1.1294 C   0  0  0  0  0
    3.7515   -1.5916   -4.1470 C   0  0  0  0  0
    4.2185   -0.4918   -4.7089 N   0  0  0  0  0
    5.1507   -0.6584   -5.7486 C   0  0  0  0  0
    5.5924   -1.8620   -6.2005 C   0  0  0  0  0
    5.1342   -3.0156   -5.6161 N   0  0  0  0  0
    4.2321   -2.9120   -4.5773 C   0  0  0  0  0
    4.0041   -4.1905   -4.0994 C   0  0  0  0  0
    4.7303   -5.0908   -4.9174 C   0  0  0  0  0
    5.4125   -4.3394   -5.8504 C   0  0  0  0  0
    6.7051   -1.7820   -7.4432 S   0  0  0  0  0
    6.6334   -0.0452   -7.4383 C   0  0  0  0  0
    5.7472    0.4076   -6.4625 C   0  0  0  0  0
    7.4693    0.7430   -8.3623 C   0  0  0  0  0
    7.7670    0.2995   -9.6606 C   0  0  0  0  0
    8.5618    1.0661  -10.5188 C   0  0  0  0  0
    9.0663    2.2920  -10.0945 C   0  0  0  0  0
    8.7764    2.7532   -8.8136 C   0  0  0  0  0
    7.9840    1.9847   -7.9550 C   0  0  0  0  0
   -0.4921    0.9528   -1.3273 H   0  0  0  0  0
   -1.3764   -0.4117   -1.9885 H   0  0  0  0  0
   -0.0755    0.3327   -2.9346 H   0  0  0  0  0
   -0.3162   -2.5676   -2.2193 H   0  0  0  0  0
    1.1824   -2.8701   -1.3707 H   0  0  0  0  0
    1.5450   -3.0639   -3.7674 H   0  0  0  0  0
    0.9199   -1.4532   -4.0826 H   0  0  0  0  0
    3.7254    0.1853   -2.1675 H   0  0  0  0  0
    2.2723    0.5918   -3.0958 H   0  0  0  0  0
    2.4604   -0.8993   -0.4215 H   0  0  0  0  0
    1.8169    0.7094   -0.6551 H   0  0  0  0  0
    3.3821   -4.4485   -3.2527 H   0  0  0  0  0
    4.7639   -6.1691   -4.8280 H   0  0  0  0  0
    6.0840   -4.6392   -6.6430 H   0  0  0  0  0
    5.5380    1.4528   -6.2761 H   0  0  0  0  0
    7.3774   -0.6467  -10.0291 H   0  0  0  0  0
    8.7836    0.7032  -11.5190 H   0  0  0  0  0
    9.6843    2.8875  -10.7617 H   0  0  0  0  0
    9.1685    3.7098   -8.4779 H   0  0  0  0  0
    7.7846    2.3642   -6.9555 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  7  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 29  1  0  0  0
  3 30  1  0  0  0
  4  5  1  0  0  0
  4 31  1  0  0  0
  4 32  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  1  0  0  0
  6 33  1  0  0  0
  6 34  1  0  0  0
  7 35  1  0  0  0
  7 36  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
 10 19  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 11 17  1  0  0  0
 12 13  1  0  0  0
 12 16  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 14 37  1  0  0  0
 15 16  2  0  0  0
 15 38  1  0  0  0
 16 39  1  0  0  0
 17 18  1  0  0  0
 18 19  2  0  0  0
 18 20  1  0  0  0
 19 40  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 41  1  0  0  0
 22 23  2  0  0  0
 22 42  1  0  0  0
 23 24  1  0  0  0
 23 43  1  0  0  0
 24 25  2  0  0  0
 24 44  1  0  0  0
 25 45  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL62366

>  <PubChem CID>
11792032

>  <Formula>
C20H20N4S

>  <Molecular Weight>
348.468000

>  <IUPAC Name>


>  <XlogP>
4.8

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CN1CCN(CC1)C2=NC3=C(N4C2=CC=C4)SC(=C3)C5=CC=CC=C5

>  <Isomeric SMILES>
CN1CCN(CC1)C2=NC3=C(N4C2=CC=C4)SC(=C3)C5=CC=CC=C5

>  <InChI Std. ID>
InChI=1S/C20H20N4S/c1-22-10-12-23(13-11-22)19-17-8-5-9-24(17)20-16(21-19)14-18(25-20)15-6-3-2-4-7-15/h2-9,14H,10-13H2,1H3

>  <InChI Key>
DGWRAIYRSJRMOF-UHFFFAOYSA-N

