
 CHEMBL2403653

 44 47  0  0  0  0  0  0  0  0999 V2000
    0.3611    1.4934    1.6121 C   0  0  0  0  0
    0.7901    2.9255    1.3653 C   0  0  0  0  0
    1.4040    2.8345   -0.0220 C   0  0  0  0  0
    2.0982    1.5241   -0.0251 N   0  0  0  0  0
    1.5385    0.6897    1.0712 C   0  0  0  0  0
    2.2785    0.8010   -1.5316 S   0  0  0  0  0
    1.1700   -0.1022   -1.7350 O   0  0  0  0  0
    2.5865    1.8350   -2.4883 O   0  0  0  0  0
    3.6783   -0.1029   -1.2371 N   0  0  0  0  0
    4.9379    0.6827   -0.9764 C   0  0  0  0  0
    5.5405    1.3406   -2.2349 C   0  0  0  0  0
    5.3468    0.4844   -3.4395 C   0  0  0  0  0
    4.5843   -0.6635   -3.4154 C   0  0  0  0  0
    3.9035   -1.2104   -2.2137 C   0  0  0  0  0
    4.4543   -1.3192   -4.9774 S   0  0  0  0  0
    5.3239    0.0366   -5.5895 C   0  0  0  0  0
    5.8020    0.8670   -4.6841 N   0  0  0  0  0
    5.4373    0.3079   -6.9828 C   0  0  0  0  0
    5.4133    0.5816   -8.1514 C   0  0  0  0  0
    5.2782    0.9517   -9.5273 C   0  0  0  0  0
    5.3830    2.2941   -9.8971 C   0  0  0  0  0
    5.1991    2.6675  -11.2298 C   0  0  0  0  0
    4.9093    1.6991  -12.1911 C   0  0  0  0  0
    4.8060    0.3576  -11.8221 C   0  0  0  0  0
    4.9899   -0.0168  -10.4892 C   0  0  0  0  0
    0.1566    1.2836    2.6653 H   0  0  0  0  0
   -0.5452    1.2708    1.0350 H   0  0  0  0  0
    1.5467    3.2261    2.1001 H   0  0  0  0  0
   -0.0388    3.6368    1.4099 H   0  0  0  0  0
    0.6182    2.8649   -0.7849 H   0  0  0  0  0
    2.1158    3.6460   -0.1986 H   0  0  0  0  0
    1.2176   -0.3060    0.7541 H   0  0  0  0  0
    2.3117    0.5679    1.8371 H   0  0  0  0  0
    5.6695   -0.0189   -0.5532 H   0  0  0  0  0
    4.7681    1.4339   -0.1978 H   0  0  0  0  0
    6.6074    1.5311   -2.0737 H   0  0  0  0  0
    5.0707    2.3146   -2.4101 H   0  0  0  0  0
    2.9662   -1.7187   -2.4591 H   0  0  0  0  0
    4.5461   -1.9597   -1.7345 H   0  0  0  0  0
    5.5957    3.0566   -9.1509 H   0  0  0  0  0
    5.2739    3.7132  -11.5153 H   0  0  0  0  0
    4.7592    1.9910  -13.2273 H   0  0  0  0  0
    4.5748   -0.3954  -12.5707 H   0  0  0  0  0
    4.8949   -1.0630  -10.2088 H   0  0  0  0  0
  1  5  1  0  0  0
  1  2  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  5  1  0  0  0
  4  6  1  0  0  0
  5 32  1  0  0  0
  5 33  1  0  0  0
  6  9  1  0  0  0
  6  8  2  0  0  0
  6  7  2  0  0  0
  9 10  1  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 34  1  0  0  0
 10 35  1  0  0  0
 11 12  1  0  0  0
 11 36  1  0  0  0
 11 37  1  0  0  0
 12 17  1  0  0  0
 12 13  2  0  0  0
 13 15  1  0  0  0
 13 14  1  0  0  0
 14 38  1  0  0  0
 14 39  1  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 16 18  1  0  0  0
 18 19  3  0  0  0
 19 20  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 40  1  0  0  0
 22 23  2  0  0  0
 22 41  1  0  0  0
 23 24  1  0  0  0
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 24 25  2  0  0  0
 24 43  1  0  0  0
 25 44  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2403653

>  <PubChem CID>
71713610

>  <Formula>
C18H19N3O2S2

>  <Molecular Weight>
373.489000

>  <IUPAC Name>
2-(2-phenylethynyl)-5-pyrrolidin-1-ylsulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine

>  <XlogP>
2.6

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1CCN(C1)S(=O)(=O)N2CCC3=C(C2)SC(=N3)C#CC4=CC=CC=C4

>  <Isomeric SMILES>
C1CCN(C1)S(=O)(=O)N2CCC3=C(C2)SC(=N3)C#CC4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C18H19N3O2S2/c22-25(23,20-11-4-5-12-20)21-13-10-16-17(14-21)24-18(19-16)9-8-15-6-2-1-3-7-15/h1-3,6-7H,4-5,10-14H2

>  <InChI Key>
AFRDXYQVLBIYMU-UHFFFAOYSA-N

