
 CHEMBL3218878

 53 57  0  0  0  0  0  0  0  0999 V2000
    0.3332    2.5266    1.9261 C   0  0  0  0  0
   -0.0593    3.3754    0.7270 C   0  0  0  0  0
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    3.7706   -1.0580   -1.0888 C   0  0  0  0  0
    3.9223   -0.9422   -2.6087 C   0  0  0  0  0
    4.9182    0.1378   -3.0680 C   0  0  0  0  0
    4.8575    1.4033   -2.1929 C   0  0  0  0  0
    4.6484    1.1288   -0.7021 C   0  0  0  0  0
    6.3475   -0.4096   -3.2117 C   0  0  0  0  0
    6.8772   -0.8343   -1.9539 O   0  0  0  0  0
    8.1559   -1.2973   -1.9842 C   0  0  0  0  0
    8.8579   -1.3921   -3.0786 N   0  0  0  0  0
   10.1641   -1.8876   -2.8793 C   0  0  0  0  0
   10.6809   -2.2341   -1.6622 C   0  0  0  0  0
    9.9079   -2.1194   -0.5281 N   0  0  0  0  0
    8.6177   -1.6539   -0.6640 C   0  0  0  0  0
    8.0332   -1.6406    0.5866 C   0  0  0  0  0
    9.0064   -2.1029    1.5083 C   0  0  0  0  0
   10.1537   -2.3868    0.7949 C   0  0  0  0  0
   12.2600   -2.7888   -1.7027 S   0  0  0  0  0
   12.3008   -2.5812   -3.4184 C   0  0  0  0  0
   11.1049   -2.0887   -3.9165 C   0  0  0  0  0
    0.4658    3.1276    2.8305 H   0  0  0  0  0
   -0.4528    1.7894    2.1303 H   0  0  0  0  0
    0.4748    4.3326    0.7479 H   0  0  0  0  0
   -1.1328    3.5825    0.6957 H   0  0  0  0  0
   -0.2945    1.7106   -0.6254 H   0  0  0  0  0
    0.4709    3.1262   -1.3727 H   0  0  0  0  0
    2.4938    2.8358   -0.1571 H   0  0  0  0  0
    1.5499    0.7406    1.7812 H   0  0  0  0  0
    2.4815    2.2151    2.0484 H   0  0  0  0  0
    2.1414    1.0084   -1.8510 H   0  0  0  0  0
    1.4476   -0.0019   -0.5994 H   0  0  0  0  0
    2.9601   -1.7604   -0.8561 H   0  0  0  0  0
    4.6714   -1.5147   -0.6606 H   0  0  0  0  0
    4.2019   -1.9197   -3.0201 H   0  0  0  0  0
    2.9415   -0.7136   -3.0447 H   0  0  0  0  0
    4.6246    0.4355   -4.0843 H   0  0  0  0  0
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    4.0357    2.0350   -2.5530 H   0  0  0  0  0
    5.5613    0.6910   -0.2791 H   0  0  0  0  0
    4.5316    2.0763   -0.1653 H   0  0  0  0  0
    6.9904    0.3751   -3.6300 H   0  0  0  0  0
    6.3397   -1.2595   -3.9056 H   0  0  0  0  0
    7.0192   -1.3307    0.8094 H   0  0  0  0  0
    8.8842   -2.2164    2.5783 H   0  0  0  0  0
   11.1152   -2.7570    1.1239 H   0  0  0  0  0
   13.1971   -2.8307   -3.9698 H   0  0  0  0  0
   10.9257   -1.8892   -4.9649 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
  4 33  1  0  0  0
  5 34  1  0  0  0
  5 35  1  0  0  0
  6  7  1  0  0  0
  6 36  1  0  0  0
  6 37  1  0  0  0
  7 12  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 38  1  0  0  0
  8 39  1  0  0  0
  9 10  1  0  0  0
  9 40  1  0  0  0
  9 41  1  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
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 13 48  1  0  0  0
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 15 16  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3218878

>  <PubChem CID>
90666006

>  <Formula>
C21H27N3OS

>  <Molecular Weight>
369.527000

>  <IUPAC Name>


>  <XlogP>
5.8

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1CCC(C1)CN2CCC(CC2)COC3=NC4=C(N5C3=CC=C5)SC=C4

>  <Isomeric SMILES>
C1CCC(C1)CN2CCC(CC2)COC3=NC4=C(N5C3=CC=C5)SC=C4

>  <InChI Std. ID>
InChI=1S/C21H27N3OS/c1-2-5-16(4-1)14-23-11-7-17(8-12-23)15-25-20-19-6-3-10-24(19)21-18(22-20)9-13-26-21/h3,6,9-10,13,16-17H,1-2,4-5,7-8,11-12,14-15H2

>  <InChI Key>
CIVNSYWQVDEGRU-UHFFFAOYSA-N

