
 CHEMBL1084383

 50 54  0  0  0  0  0  0  0  0999 V2000
    1.7476    0.6938   -0.2700 C   0  0  0  0  0
    2.8872    0.4395   -1.2507 C   0  0  0  0  0
    3.7619    1.6807   -1.4369 C   0  0  0  0  0
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    3.8037   -1.8176   -1.6209 C   0  0  0  0  0
    2.4518   -2.5501   -1.7200 C   0  0  0  0  0
    2.5296   -3.8208   -2.5377 C   0  0  0  0  0
    2.1869   -5.0514   -1.9670 C   0  0  0  0  0
    2.2352   -6.2366   -2.7243 C   0  0  0  0  0
    2.6354   -6.2103   -4.0730 C   0  0  0  0  0
    2.9644   -4.9812   -4.6271 C   0  0  0  0  0
    2.9083   -3.7959   -3.8828 C   0  0  0  0  0
    2.7002   -7.3234   -4.8296 N   0  0  0  0  0
    2.3641   -8.5169   -4.2787 C   0  0  0  0  0
    1.9465   -8.6197   -2.9554 C   0  0  0  0  0
    1.8857   -7.4709   -2.1729 C   0  0  0  0  0
    2.4706   -9.6905   -5.1651 C   0  0  0  0  0
    2.3025   -9.7496   -6.5090 C   0  0  0  0  0
    2.5262  -11.0333   -6.9854 N   0  0  0  0  0
    2.8704  -11.9545   -6.0378 C   0  0  0  0  0
    3.0384  -13.1458   -6.5351 N   0  0  0  0  0
    2.7849  -12.9044   -7.8616 C   0  0  0  0  0
    2.4713  -11.6411   -8.1896 N   0  0  0  0  0
    2.9475  -11.2622   -4.4603 S   0  0  0  0  0
    1.8981   -8.6756   -7.4595 C   0  0  0  0  0
    1.1281   -0.2005   -0.1442 H   0  0  0  0  0
    1.1024    1.5016   -0.6313 H   0  0  0  0  0
    2.1237    0.9825    0.7183 H   0  0  0  0  0
    2.4632    0.1807   -2.2287 H   0  0  0  0  0
    3.7176    2.3407   -0.5620 H   0  0  0  0  0
    3.4706    2.2626   -2.3171 H   0  0  0  0  0
    5.3226    0.7562   -2.6018 H   0  0  0  0  0
    5.9303    1.8427   -1.3327 H   0  0  0  0  0
    5.9350   -0.7614   -0.7765 H   0  0  0  0  0
    5.2309    0.3239    0.4198 H   0  0  0  0  0
    4.5344   -2.5314   -1.2165 H   0  0  0  0  0
    4.1602   -1.5363   -2.6200 H   0  0  0  0  0
    1.6850   -1.9117   -2.1740 H   0  0  0  0  0
    2.0985   -2.7834   -0.7072 H   0  0  0  0  0
    1.8760   -5.0915   -0.9246 H   0  0  0  0  0
    3.2689   -4.9408   -5.6705 H   0  0  0  0  0
    3.1616   -2.8576   -4.3715 H   0  0  0  0  0
    1.6603   -9.5709   -2.5184 H   0  0  0  0  0
    1.5630   -7.5472   -1.1378 H   0  0  0  0  0
    2.8279  -13.6807   -8.6160 H   0  0  0  0  0
    1.3583   -7.8638   -6.9641 H   0  0  0  0  0
    1.2252   -9.0672   -8.2305 H   0  0  0  0  0
    2.7787   -8.2570   -7.9573 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  6  1  0  0  0
  2  3  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  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 14  1  0  0  0
  9 10  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1084383

>  <PubChem CID>
11516392

>  <Formula>
C21H23N5S

>  <Molecular Weight>
377.510000

>  <IUPAC Name>
6-methyl-5-[6-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]quinolin-2-yl]-[1,3]thiazolo[3,2-b][1,2,4]triazole

>  <XlogP>
4.4

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1CCCN1CCC2=CC3=C(C=C2)N=C(C=C3)C4=C(N5C(=NC=N5)S4)C

>  <Isomeric SMILES>
C[C@@H]1CCCN1CCC2=CC3=C(C=C2)N=C(C=C3)C4=C(N5C(=NC=N5)S4)C

>  <InChI Std. ID>
InChI=1S/C21H23N5S/c1-14-4-3-10-25(14)11-9-16-5-7-18-17(12-16)6-8-19(24-18)20-15(2)26-21(27-20)22-13-23-26/h5-8,12-14H,3-4,9-11H2,1-2H3/t14-/m1/s1

>  <InChI Key>
BCSPALWWQLYRIR-CQSZACIVSA-N

