
 CHEMBL470432

 49 52  0  0  0  0  0  0  0  0999 V2000
    0.5075    1.2933    1.4819 C   0  0  0  0  0
    0.6259    0.9869   -0.0032 C   0  0  0  0  0
    1.8552    1.6266   -0.6649 C   0  0  0  0  0
    3.1543    1.2646   -0.0737 N   0  0  0  0  0
    3.4598   -0.1722   -0.1119 C   0  0  0  0  0
    3.7563   -0.6997   -1.5173 C   0  0  0  0  0
    4.8786    0.0905   -2.2097 C   0  0  0  0  0
    4.6091    1.5991   -2.1034 C   0  0  0  0  0
    4.2534    2.0364   -0.6764 C   0  0  0  0  0
    6.2712   -0.2577   -1.6603 C   0  0  0  0  0
    6.5129   -1.6635   -1.8344 O   0  0  0  0  0
    7.7614   -2.0872   -1.5073 C   0  0  0  0  0
    8.6956   -1.2983   -1.0652 N   0  0  0  0  0
    9.8899   -1.9120   -0.8143 C   0  0  0  0  0
   10.2132   -3.2491   -0.9839 C   0  0  0  0  0
   11.5657   -3.5732   -0.6507 C   0  0  0  0  0
   12.2151   -2.4305   -0.2112 C   0  0  0  0  0
   11.2259   -1.0346   -0.2215 S   0  0  0  0  0
   12.2295   -4.9045   -0.7429 C   0  0  0  0  0
    9.1591   -4.0715   -1.4589 N   0  0  0  0  0
    7.9262   -3.5042   -1.7159 C   0  0  0  0  0
    7.0738   -4.5044   -2.1399 C   0  0  0  0  0
    7.8157   -5.7108   -2.1481 C   0  0  0  0  0
    9.0979   -5.4134   -1.7310 C   0  0  0  0  0
   -0.4208    0.8693    1.8783 H   0  0  0  0  0
    0.4883    2.3733    1.6588 H   0  0  0  0  0
    1.3391    0.8640    2.0484 H   0  0  0  0  0
   -0.2703    1.3682   -0.5083 H   0  0  0  0  0
    0.6211   -0.0974   -0.1584 H   0  0  0  0  0
    1.7304    2.7148   -0.5858 H   0  0  0  0  0
    1.8231    1.3928   -1.7351 H   0  0  0  0  0
    2.6542   -0.7593    0.3410 H   0  0  0  0  0
    4.3270   -0.3573    0.5351 H   0  0  0  0  0
    4.0072   -1.7651   -1.4612 H   0  0  0  0  0
    2.8476   -0.6385   -2.1291 H   0  0  0  0  0
    4.8710   -0.1944   -3.2703 H   0  0  0  0  0
    5.4812    2.1662   -2.4510 H   0  0  0  0  0
    3.7884    1.8629   -2.7816 H   0  0  0  0  0
    5.1384    1.9404   -0.0348 H   0  0  0  0  0
    4.0131    3.1069   -0.6698 H   0  0  0  0  0
    6.3561   -0.0116   -0.5967 H   0  0  0  0  0
    7.0262    0.3086   -2.2198 H   0  0  0  0  0
   13.2415   -2.3411    0.1189 H   0  0  0  0  0
   13.2764   -4.8499   -0.4249 H   0  0  0  0  0
   12.2181   -5.2676   -1.7753 H   0  0  0  0  0
   11.7269   -5.6320   -0.0985 H   0  0  0  0  0
    6.0331   -4.3762   -2.4107 H   0  0  0  0  0
    7.4556   -6.6930   -2.4284 H   0  0  0  0  0
    9.9518   -6.0606   -1.6074 H   0  0  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  3  1  0  0  0
  2 28  1  0  0  0
  2 29  1  0  0  0
  3  4  1  0  0  0
  3 30  1  0  0  0
  3 31  1  0  0  0
  4  9  1  0  0  0
  4  5  1  0  0  0
  5  6  1  0  0  0
  5 32  1  0  0  0
  5 33  1  0  0  0
  6  7  1  0  0  0
  6 34  1  0  0  0
  6 35  1  0  0  0
  7  8  1  0  0  0
  7 10  1  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 37  1  0  0  0
  8 38  1  0  0  0
  9 39  1  0  0  0
  9 40  1  0  0  0
 10 11  1  0  0  0
 10 41  1  0  0  0
 10 42  1  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 12 21  1  0  0  0
 13 14  1  0  0  0
 14 18  1  0  0  0
 14 15  2  0  0  0
 15 20  1  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 16 19  1  0  0  0
 17 18  1  0  0  0
 17 43  1  0  0  0
 19 44  1  0  0  0
 19 45  1  0  0  0
 19 46  1  0  0  0
 20 21  1  0  0  0
 20 24  1  0  0  0
 21 22  2  0  0  0
 22 23  1  0  0  0
 22 47  1  0  0  0
 23 24  2  0  0  0
 23 48  1  0  0  0
 24 49  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL470432

>  <PubChem CID>
42636941

>  <Formula>
C19H25N3OS

>  <Molecular Weight>
343.489000

>  <IUPAC Name>


>  <XlogP>
5.2

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCCN1CCC(CC1)COC2=NC3=C(C(=CS3)C)N4C2=CC=C4

>  <Isomeric SMILES>
CCCN1CCC(CC1)COC2=NC3=C(C(=CS3)C)N4C2=CC=C4

>  <InChI Std. ID>
InChI=1S/C19H25N3OS/c1-3-8-21-10-6-15(7-11-21)12-23-18-16-5-4-9-22(16)17-14(2)13-24-19(17)20-18/h4-5,9,13,15H,3,6-8,10-12H2,1-2H3

>  <InChI Key>
FZGWDCDUMFWUEO-UHFFFAOYSA-N

