
 CHEMBL302431

 45 49  0  0  0  0  0  0  0  0999 V2000
    0.8280    0.7331   -1.5160 C   0  0  0  0  0
   -0.6390    1.1849   -1.6927 C   0  0  0  0  0
   -1.4800    0.1017   -2.2460 N   0  0  0  0  0
   -1.3254   -1.1735   -1.5119 C   0  0  0  0  0
    0.1559   -1.5540   -1.3329 C   0  0  0  0  0
    1.0084   -0.5071   -0.7213 N   0  0  0  0  0
    0.6951   -0.2581    0.6986 C   0  0  0  0  0
    0.9647   -1.4283    1.6254 C   0  0  0  0  0
    2.0813   -2.2623    1.4534 C   0  0  0  0  0
    2.3220   -3.3271    2.3283 C   0  0  0  0  0
    1.4600   -3.5505    3.4065 C   0  0  0  0  0
    0.3635   -2.7080    3.6045 C   0  0  0  0  0
    0.1192   -1.6531    2.7220 C   0  0  0  0  0
    1.6922   -4.8428    4.5300 Cl  0  0  0  0  0
    3.6961   -4.3278    2.0192 Cl  0  0  0  0  0
   -2.8056    0.4436   -2.5114 C   0  0  0  0  0
   -3.5104    1.0181   -1.5568 N   0  0  0  0  0
   -4.8538    1.3017   -1.8639 C   0  0  0  0  0
   -5.4439    1.0359   -3.0640 C   0  0  0  0  0
   -4.7101    0.4515   -4.0670 N   0  0  0  0  0
   -3.3913    0.1430   -3.8148 C   0  0  0  0  0
   -2.8617   -0.4252   -4.9567 C   0  0  0  0  0
   -3.8943   -0.4631   -5.9270 C   0  0  0  0  0
   -5.0241    0.0816   -5.3508 C   0  0  0  0  0
   -7.0580    1.4665   -3.1658 S   0  0  0  0  0
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   -5.7681    1.8861   -0.9562 C   0  0  0  0  0
    1.2646    0.5625   -2.5091 H   0  0  0  0  0
    1.4128    1.5494   -1.0746 H   0  0  0  0  0
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   -1.8190   -1.1058   -0.5349 H   0  0  0  0  0
   -1.8230   -1.9745   -2.0717 H   0  0  0  0  0
    0.2239   -2.4922   -0.7711 H   0  0  0  0  0
    0.5763   -1.7839   -2.3215 H   0  0  0  0  0
   -0.3464    0.0600    0.8233 H   0  0  0  0  0
    1.3209    0.5674    1.0631 H   0  0  0  0  0
    2.7586   -2.0857    0.6190 H   0  0  0  0  0
   -0.3062   -2.8663    4.4468 H   0  0  0  0  0
   -0.7384   -1.0061    2.8993 H   0  0  0  0  0
   -1.8415   -0.7678   -5.0748 H   0  0  0  0  0
   -3.8227   -0.8434   -6.9379 H   0  0  0  0  0
   -6.0160    0.2372   -5.7525 H   0  0  0  0  0
   -7.9119    2.4503   -1.0860 H   0  0  0  0  0
   -5.5329    2.1781    0.0587 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  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 16  1  0  0  0
  4  5  1  0  0  0
  4 32  1  0  0  0
  4 33  1  0  0  0
  5  6  1  0  0  0
  5 34  1  0  0  0
  5 35  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 36  1  0  0  0
  7 37  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 38  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 14  1  0  0  0
 12 13  2  0  0  0
 12 39  1  0  0  0
 13 40  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 18 27  1  0  0  0
 18 19  2  0  0  0
 19 20  1  0  0  0
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 20 24  1  0  0  0
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 26 44  1  0  0  0
 27 45  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL302431

>  <PubChem CID>
10811876

>  <Formula>
C20H18Cl2N4S

>  <Molecular Weight>
417.352000

>  <IUPAC Name>


>  <XlogP>
5.9

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1CN(CCN1CC2=CC(=C(C=C2)Cl)Cl)C3=NC4=C(N5C3=CC=C5)SC=C4

>  <Isomeric SMILES>
C1CN(CCN1CC2=CC(=C(C=C2)Cl)Cl)C3=NC4=C(N5C3=CC=C5)SC=C4

>  <InChI Std. ID>
InChI=1S/C20H18Cl2N4S/c21-15-4-3-14(12-16(15)22)13-24-7-9-25(10-8-24)19-18-2-1-6-26(18)20-17(23-19)5-11-27-20/h1-6,11-12H,7-10,13H2

>  <InChI Key>
GRBRTCUKNIBBOG-UHFFFAOYSA-N

