
 CHEMBL180319

 37 40  0  0  0  0  0  0  0  0999 V2000
    4.0272   -0.6213    1.5330 C   0  0  0  0  0
    2.9073   -0.0695    0.7737 N   0  0  0  0  0
    3.3212    1.0680   -0.0704 C   0  0  0  0  0
    4.1636    0.7157   -1.3182 C   0  0  0  0  0
    3.5443   -0.3522   -2.1488 N   0  0  0  0  0
    3.1297   -1.5196   -1.3122 C   0  0  0  0  0
    2.2834   -1.0862   -0.0962 C   0  0  0  0  0
    3.9367   -0.5802   -3.5006 C   0  0  0  0  0
    4.9475    0.1105   -4.0827 C   0  0  0  0  0
    5.5211   -0.0500   -5.3500 N   0  0  0  0  0
    6.1808    0.9725   -6.0234 C   0  0  0  0  0
    6.6043    0.5228   -7.2533 C   0  0  0  0  0
    6.2780   -0.8456   -7.3247 C   0  0  0  0  0
    5.6508   -1.1819   -6.1448 C   0  0  0  0  0
    5.2432   -2.7836   -5.5899 S   0  0  0  0  0
    3.5796   -2.4423   -5.1716 C   0  0  0  0  0
    3.1135   -1.4877   -4.2878 C   0  0  0  0  0
    1.6759   -1.4575   -4.2745 C   0  0  0  0  0
    1.1164   -2.4211   -5.0829 C   0  0  0  0  0
    2.3078   -3.3468   -5.8774 S   0  0  0  0  0
    3.6856   -1.4459    2.1676 H   0  0  0  0  0
    4.4406    0.1385    2.2057 H   0  0  0  0  0
    4.8415   -0.9925    0.9028 H   0  0  0  0  0
    3.8612    1.8058    0.5355 H   0  0  0  0  0
    2.4088    1.5785   -0.4073 H   0  0  0  0  0
    4.2564    1.6396   -1.9004 H   0  0  0  0  0
    5.1709    0.4018   -1.0189 H   0  0  0  0  0
    2.5326   -2.2387   -1.8793 H   0  0  0  0  0
    4.0291   -2.0545   -0.9835 H   0  0  0  0  0
    1.3323   -0.6764   -0.4629 H   0  0  0  0  0
    2.0141   -1.9688    0.4973 H   0  0  0  0  0
    5.4146    0.9219   -3.5435 H   0  0  0  0  0
    6.2485    1.9568   -5.5793 H   0  0  0  0  0
    7.1194    1.1117   -8.0011 H   0  0  0  0  0
    6.5164   -1.5285   -8.1299 H   0  0  0  0  0
    1.0894   -0.7634   -3.6839 H   0  0  0  0  0
    0.0674   -2.6246   -5.2448 H   0  0  0  0  0
  1  2  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  2  7  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 24  1  0  0  0
  3 25  1  0  0  0
  4  5  1  0  0  0
  4 26  1  0  0  0
  4 27  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  1  0  0  0
  6 28  1  0  0  0
  6 29  1  0  0  0
  7 30  1  0  0  0
  7 31  1  0  0  0
  8  9  2  0  0  0
  8 17  1  0  0  0
  9 10  1  0  0  0
  9 32  1  0  0  0
 10 11  1  0  0  0
 10 14  1  0  0  0
 11 12  2  0  0  0
 11 33  1  0  0  0
 12 13  1  0  0  0
 12 34  1  0  0  0
 13 14  2  0  0  0
 13 35  1  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 16 20  1  0  0  0
 17 18  1  0  0  0
 18 19  2  0  0  0
 18 36  1  0  0  0
 19 20  1  0  0  0
 19 37  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL180319

>  <PubChem CID>
11324141

>  <Formula>
C15H17N3S2

>  <Molecular Weight>
303.442000

>  <IUPAC Name>


>  <XlogP>
3.0

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CN1CCN(CC1)C2=CN3C=CC=C3SC4=C2C=CS4

>  <Isomeric SMILES>
CN1CCN(CC1)C2=CN3C=CC=C3SC4=C2C=CS4

>  <InChI Std. ID>
InChI=1S/C15H17N3S2/c1-16-6-8-17(9-7-16)13-11-18-5-2-3-14(18)20-15-12(13)4-10-19-15/h2-5,10-11H,6-9H2,1H3

>  <InChI Key>
ACRDOIMNOGBPSA-UHFFFAOYSA-N

