
 CHEMBL511794

 46 49  0  0  0  0  0  0  0  0999 V2000
    5.9026    2.9124   -5.7605 C   0  0  0  0  0
    5.2624    2.3461   -4.4970 C   0  0  0  0  0
    4.1233    3.1356   -3.9943 N   0  0  0  0  0
    4.5109    4.5067   -3.6342 C   0  0  0  0  0
    3.3219    5.3111   -3.0976 C   0  0  0  0  0
    2.6403    4.6270   -1.9088 C   0  0  0  0  0
    2.2970    3.1834   -2.2987 C   0  0  0  0  0
    3.5058    2.4298   -2.8575 C   0  0  0  0  0
    3.5124    4.7112   -0.6468 C   0  0  0  0  0
    2.7991    4.1428    0.4637 O   0  0  0  0  0
    3.4824    4.1027    1.6369 C   0  0  0  0  0
    4.6962    4.5456    1.7804 N   0  0  0  0  0
    5.2092    4.4065    3.0401 C   0  0  0  0  0
    4.5945    3.8589    4.1555 C   0  0  0  0  0
    5.4100    3.8477    5.3302 C   0  0  0  0  0
    6.6394    4.4170    5.0394 C   0  0  0  0  0
    6.7887    4.9292    3.4136 S   0  0  0  0  0
    5.0526    3.3195    6.6774 C   0  0  0  0  0
    3.2687    3.3973    3.9502 N   0  0  0  0  0
    2.7030    3.5105    2.6948 C   0  0  0  0  0
    1.4266    2.9891    2.7512 C   0  0  0  0  0
    1.2099    2.5542    4.0811 C   0  0  0  0  0
    2.3597    2.8205    4.7978 C   0  0  0  0  0
    6.6206    2.1927   -6.1677 H   0  0  0  0  0
    6.4507    3.8376   -5.5576 H   0  0  0  0  0
    5.1519    3.1114   -6.5322 H   0  0  0  0  0
    6.0322    2.2340   -3.7232 H   0  0  0  0  0
    4.9077    1.3372   -4.7441 H   0  0  0  0  0
    4.8775    5.0396   -4.5185 H   0  0  0  0  0
    5.3264    4.5026   -2.9008 H   0  0  0  0  0
    3.6550    6.3179   -2.8186 H   0  0  0  0  0
    2.5871    5.4399   -3.9037 H   0  0  0  0  0
    1.6965    5.1445   -1.6925 H   0  0  0  0  0
    1.8845    2.6361   -1.4435 H   0  0  0  0  0
    1.5076    3.2014   -3.0623 H   0  0  0  0  0
    4.2393    2.2584   -2.0596 H   0  0  0  0  0
    3.1586    1.4425   -3.1871 H   0  0  0  0  0
    3.7275    5.7631   -0.4229 H   0  0  0  0  0
    4.4589    4.1766   -0.7807 H   0  0  0  0  0
    7.4755    4.5586    5.7114 H   0  0  0  0  0
    5.8941    3.4037    7.3740 H   0  0  0  0  0
    4.7829    2.2605    6.6171 H   0  0  0  0  0
    4.2148    3.8818    7.1009 H   0  0  0  0  0
    0.7297    2.9327    1.9236 H   0  0  0  0  0
    0.3113    2.0977    4.4766 H   0  0  0  0  0
    2.5824    2.6410    5.8379 H   0  0  0  0  0
  1  2  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2  3  1  0  0  0
  2 27  1  0  0  0
  2 28  1  0  0  0
  3  8  1  0  0  0
  3  4  1  0  0  0
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  5 32  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  6 33  1  0  0  0
  7  8  1  0  0  0
  7 34  1  0  0  0
  7 35  1  0  0  0
  8 36  1  0  0  0
  8 37  1  0  0  0
  9 10  1  0  0  0
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  9 39  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL511794

>  <PubChem CID>
44592188

>  <Formula>
C18H23N3OS

>  <Molecular Weight>
329.462000

>  <IUPAC Name>


>  <XlogP>
4.7

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCN1CCC(CC1)COC2=NC3=C(C(=CS3)C)N4C2=CC=C4

>  <Isomeric SMILES>
CCN1CCC(CC1)COC2=NC3=C(C(=CS3)C)N4C2=CC=C4

>  <InChI Std. ID>
InChI=1S/C18H23N3OS/c1-3-20-9-6-14(7-10-20)11-22-17-15-5-4-8-21(15)16-13(2)12-23-18(16)19-17/h4-5,8,12,14H,3,6-7,9-11H2,1-2H3

>  <InChI Key>
AGRWERLWTNBCHT-UHFFFAOYSA-N

