
 CHEMBL512885

 43 46  0  0  0  0  0  0  0  0999 V2000
   -0.4616    0.4994    0.3246 C   0  0  0  0  0
    0.5315    0.6065   -0.8241 C   0  0  0  0  0
    1.8001    1.3507   -0.3892 C   0  0  0  0  0
    2.7742    1.6005   -1.4741 N   0  0  0  0  0
    3.2121    0.3530   -2.1202 C   0  0  0  0  0
    4.2623    0.6055   -3.2040 C   0  0  0  0  0
    5.4704    1.3467   -2.6423 C   0  0  0  0  0
    5.0054    2.6277   -1.9580 C   0  0  0  0  0
    3.9249    2.3400   -0.9155 C   0  0  0  0  0
    6.0989    0.4666   -1.6836 O   0  0  0  0  0
    7.4325    0.5678   -1.4673 C   0  0  0  0  0
    8.1983    1.4455   -2.0488 N   0  0  0  0  0
    9.5589    1.3443   -1.6820 C   0  0  0  0  0
   10.0567    0.4234   -0.8020 C   0  0  0  0  0
    9.2118   -0.4834   -0.2027 N   0  0  0  0  0
    7.8721   -0.4290   -0.5186 C   0  0  0  0  0
    7.2225   -1.4146    0.1978 C   0  0  0  0  0
    8.2031   -2.0903    0.9656 C   0  0  0  0  0
    9.4213   -1.4975    0.6980 C   0  0  0  0  0
   11.7093    0.5123   -0.5500 S   0  0  0  0  0
   11.8161    1.8381   -1.6542 C   0  0  0  0  0
   10.5832    2.1798   -2.1867 C   0  0  0  0  0
   -1.3372   -0.0828    0.0169 H   0  0  0  0  0
   -0.8064    1.4900    0.6410 H   0  0  0  0  0
   -0.0105    0.0001    1.1898 H   0  0  0  0  0
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    0.7737   -0.4093   -1.1511 H   0  0  0  0  0
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    1.4938    2.3207    0.0256 H   0  0  0  0  0
    2.3640   -0.1319   -2.6154 H   0  0  0  0  0
    3.6027   -0.3535   -1.3765 H   0  0  0  0  0
    4.5775   -0.3604   -3.6167 H   0  0  0  0  0
    3.8181    1.1848   -4.0228 H   0  0  0  0  0
    6.1616    1.5721   -3.4626 H   0  0  0  0  0
    5.8484    3.1219   -1.4619 H   0  0  0  0  0
    4.6136    3.3247   -2.7098 H   0  0  0  0  0
    4.3690    1.7870   -0.0769 H   0  0  0  0  0
    3.5782    3.3017   -0.5169 H   0  0  0  0  0
    6.1596   -1.6228    0.1661 H   0  0  0  0  0
    8.0403   -2.9213    1.6404 H   0  0  0  0  0
   10.4102   -1.7175    1.0759 H   0  0  0  0  0
   12.7757    2.2952   -1.8542 H   0  0  0  0  0
   10.4356    2.9820   -2.8979 H   0  0  0  0  0
  1  2  1  0  0  0
  1 23  1  0  0  0
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  2  3  1  0  0  0
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  2 27  1  0  0  0
  3  4  1  0  0  0
  3 28  1  0  0  0
  3 29  1  0  0  0
  4  9  1  0  0  0
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  5  6  1  0  0  0
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  5 31  1  0  0  0
  6  7  1  0  0  0
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  6 33  1  0  0  0
  7  8  1  0  0  0
  7 10  1  0  0  0
  7 34  1  0  0  0
  8  9  1  0  0  0
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  9 38  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL512885

>  <PubChem CID>
44591972

>  <Formula>
C17H21N3OS

>  <Molecular Weight>
315.435000

>  <IUPAC Name>


>  <XlogP>
4.7

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCCN1CCC(CC1)OC2=NC3=C(N4C2=CC=C4)SC=C3

>  <Isomeric SMILES>
CCCN1CCC(CC1)OC2=NC3=C(N4C2=CC=C4)SC=C3

>  <InChI Std. ID>
InChI=1S/C17H21N3OS/c1-2-8-19-10-5-13(6-11-19)21-16-15-4-3-9-20(15)17-14(18-16)7-12-22-17/h3-4,7,9,12-13H,2,5-6,8,10-11H2,1H3

>  <InChI Key>
BMAWTQIEOWRONY-UHFFFAOYSA-N

