
 CHEMBL470433

 55 58  0  0  0  0  0  0  0  0999 V2000
    0.4059    5.0666    0.9933 C   0  0  0  0  0
    1.9137    5.1552    1.1678 C   0  0  0  0  0
    2.6164    3.9325    0.5795 C   0  0  0  0  0
    4.1395    4.0453    0.7066 C   0  0  0  0  0
    4.8280    2.8274    0.0751 C   0  0  0  0  0
    6.2978    2.8463    0.1865 N   0  0  0  0  0
    6.8786    1.5566   -0.2267 C   0  0  0  0  0
    6.7854    1.2950   -1.7340 C   0  0  0  0  0
    7.3722    2.4443   -2.5731 C   0  0  0  0  0
    6.8540    3.8005   -2.0727 C   0  0  0  0  0
    6.9451    3.9410   -0.5503 C   0  0  0  0  0
    8.9099    2.4123   -2.6032 C   0  0  0  0  0
    9.3785    1.1593   -3.1345 O   0  0  0  0  0
    9.4623    1.0350   -4.4847 C   0  0  0  0  0
    9.2046    1.9929   -5.3233 N   0  0  0  0  0
    9.3526    1.6523   -6.6391 C   0  0  0  0  0
    9.7396    0.4307   -7.1668 C   0  0  0  0  0
    9.7914    0.3940   -8.5959 C   0  0  0  0  0
    9.4344    1.6352   -9.0982 C   0  0  0  0  0
    9.0511    2.7798   -7.8850 S   0  0  0  0  0
   10.1599   -0.7627   -9.4613 C   0  0  0  0  0
   10.0120   -0.5812   -6.2118 N   0  0  0  0  0
    9.8684   -0.2939   -4.8693 C   0  0  0  0  0
   10.1564   -1.4381   -4.1527 C   0  0  0  0  0
   10.5048   -2.4419   -5.0885 C   0  0  0  0  0
   10.4172   -1.8839   -6.3483 C   0  0  0  0  0
   -0.0780    5.9489    1.4236 H   0  0  0  0  0
    0.0037    4.1797    1.4932 H   0  0  0  0  0
    0.1365    5.0154   -0.0666 H   0  0  0  0  0
    2.1504    5.2426    2.2343 H   0  0  0  0  0
    2.2773    6.0660    0.6781 H   0  0  0  0  0
    2.3460    3.8306   -0.4790 H   0  0  0  0  0
    2.2686    3.0260    1.0897 H   0  0  0  0  0
    4.4184    4.1233    1.7644 H   0  0  0  0  0
    4.4583    4.9693    0.2132 H   0  0  0  0  0
    4.5023    2.7326   -0.9667 H   0  0  0  0  0
    4.4527    1.9381    0.5989 H   0  0  0  0  0
    6.3986    0.7350    0.3194 H   0  0  0  0  0
    7.9304    1.5297    0.0856 H   0  0  0  0  0
    7.2824    0.3467   -1.9684 H   0  0  0  0  0
    5.7345    1.1541   -2.0148 H   0  0  0  0  0
    7.0199    2.3031   -3.6028 H   0  0  0  0  0
    7.4103    4.6175   -2.5480 H   0  0  0  0  0
    5.8108    3.9234   -2.3885 H   0  0  0  0  0
    8.0016    3.9772   -0.2543 H   0  0  0  0  0
    6.5456    4.9132   -0.2442 H   0  0  0  0  0
    9.3279    2.4985   -1.5951 H   0  0  0  0  0
    9.3182    3.2511   -3.1794 H   0  0  0  0  0
    9.3754    1.9336  -10.1368 H   0  0  0  0  0
   10.0560   -0.5150  -10.5236 H   0  0  0  0  0
    9.5076   -1.6184   -9.2609 H   0  0  0  0  0
   11.2006   -1.0546   -9.2896 H   0  0  0  0  0
   10.1210   -1.5344   -3.0744 H   0  0  0  0  0
   10.7927   -3.4624   -4.8690 H   0  0  0  0  0
   10.6109   -2.3238   -7.3137 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  2 30  1  0  0  0
  2 31  1  0  0  0
  3  4  1  0  0  0
  3 32  1  0  0  0
  3 33  1  0  0  0
  4  5  1  0  0  0
  4 34  1  0  0  0
  4 35  1  0  0  0
  5  6  1  0  0  0
  5 36  1  0  0  0
  5 37  1  0  0  0
  6 11  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 38  1  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 40  1  0  0  0
  8 41  1  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
  9 42  1  0  0  0
 10 11  1  0  0  0
 10 43  1  0  0  0
 10 44  1  0  0  0
 11 45  1  0  0  0
 11 46  1  0  0  0
 12 13  1  0  0  0
 12 47  1  0  0  0
 12 48  1  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 14 23  1  0  0  0
 15 16  1  0  0  0
 16 20  1  0  0  0
 16 17  2  0  0  0
 17 22  1  0  0  0
 17 18  1  0  0  0
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 18 21  1  0  0  0
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 24 53  1  0  0  0
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 25 54  1  0  0  0
 26 55  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL470433

>  <PubChem CID>
44592234

>  <Formula>
C21H29N3OS

>  <Molecular Weight>
371.543000

>  <IUPAC Name>


>  <XlogP>
6.1

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCCCCN1CCC(CC1)COC2=NC3=C(C(=CS3)C)N4C2=CC=C4

>  <Isomeric SMILES>
CCCCCN1CCC(CC1)COC2=NC3=C(C(=CS3)C)N4C2=CC=C4

>  <InChI Std. ID>
InChI=1S/C21H29N3OS/c1-3-4-5-10-23-12-8-17(9-13-23)14-25-20-18-7-6-11-24(18)19-16(2)15-26-21(19)22-20/h6-7,11,15,17H,3-5,8-10,12-14H2,1-2H3

>  <InChI Key>
CDQFRJZKDWMEDO-UHFFFAOYSA-N

