
 CHEMBL62612

 51 55  0  0  0  0  0  0  0  0999 V2000
    2.9636   -1.5278    3.6793 C   0  0  0  0  0
    3.2460   -0.7126    2.4611 C   0  0  0  0  0
    3.2113    0.6798    2.3602 C   0  0  0  0  0
    3.5979    1.2307    0.7631 S   0  0  0  0  0
    3.7973   -0.3424    0.2454 C   0  0  0  0  0
    3.5965   -1.2879    1.2017 C   0  0  0  0  0
    3.7094   -2.6732    0.9757 N   0  0  0  0  0
    4.0222   -3.0590   -0.2471 C   0  0  0  0  0
    4.2809   -2.0686   -1.2980 C   0  0  0  0  0
    4.7097   -2.1868   -2.6081 C   0  0  0  0  0
    4.7819   -0.8819   -3.1552 C   0  0  0  0  0
    4.4246    0.0020   -2.1598 C   0  0  0  0  0
    4.1479   -0.7226   -1.0261 N   0  0  0  0  0
    4.1002   -4.4346   -0.5016 N   0  0  0  0  0
    3.1096   -4.9887   -1.4518 C   0  0  0  0  0
    3.4080   -6.4628   -1.7970 C   0  0  0  0  0
    3.5539   -7.3644   -0.6323 N   0  0  0  0  0
    4.5831   -6.7772    0.2571 C   0  0  0  0  0
    4.3269   -5.3118    0.6705 C   0  0  0  0  0
    2.2902   -7.5647    0.1010 C   0  0  0  0  0
    1.2105   -8.2602   -0.7014 C   0  0  0  0  0
    1.4266   -9.5377   -1.2368 C   0  0  0  0  0
    0.4159  -10.1889   -1.9463 C   0  0  0  0  0
   -0.8206   -9.5707   -2.1268 C   0  0  0  0  0
   -1.0471   -8.3008   -1.6011 C   0  0  0  0  0
   -0.0383   -7.6481   -0.8905 C   0  0  0  0  0
    2.9031    1.7091    3.3975 C   0  0  0  0  0
    2.7783   -0.9125    4.5625 H   0  0  0  0  0
    3.8135   -2.1810    3.9048 H   0  0  0  0  0
    2.0806   -2.1548    3.5169 H   0  0  0  0  0
    4.9477   -3.1126   -3.1152 H   0  0  0  0  0
    5.0750   -0.6136   -4.1620 H   0  0  0  0  0
    4.3623    1.0814   -2.1628 H   0  0  0  0  0
    3.1104   -4.4210   -2.3871 H   0  0  0  0  0
    2.1041   -4.8930   -1.0251 H   0  0  0  0  0
    2.6461   -6.8393   -2.4883 H   0  0  0  0  0
    4.3484   -6.5003   -2.3642 H   0  0  0  0  0
    4.6991   -7.3963    1.1552 H   0  0  0  0  0
    5.5491   -6.8304   -0.2626 H   0  0  0  0  0
    3.4672   -5.2612    1.3499 H   0  0  0  0  0
    5.2044   -4.9557    1.2246 H   0  0  0  0  0
    1.8954   -6.6216    0.4951 H   0  0  0  0  0
    2.4799   -8.1989    0.9777 H   0  0  0  0  0
    2.3893  -10.0265   -1.1019 H   0  0  0  0  0
    0.5937  -11.1797   -2.3559 H   0  0  0  0  0
   -1.6074  -10.0802   -2.6757 H   0  0  0  0  0
   -2.0117   -7.8197   -1.7396 H   0  0  0  0  0
   -0.2361   -6.6604   -0.4809 H   0  0  0  0  0
    2.6224    1.2600    4.3538 H   0  0  0  0  0
    2.0696    2.3430    3.0773 H   0  0  0  0  0
    3.7755    2.3473    3.5754 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  3  2  0  0  0
  2  6  1  0  0  0
  3  4  1  0  0  0
  3 27  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5 13  1  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  8 14  1  0  0  0
  9 10  2  0  0  0
  9 13  1  0  0  0
 10 11  1  0  0  0
 10 31  1  0  0  0
 11 12  2  0  0  0
 11 32  1  0  0  0
 12 13  1  0  0  0
 12 33  1  0  0  0
 14 19  1  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 15 34  1  0  0  0
 15 35  1  0  0  0
 16 17  1  0  0  0
 16 36  1  0  0  0
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 17 18  1  0  0  0
 17 20  1  0  0  0
 18 19  1  0  0  0
 18 38  1  0  0  0
 18 39  1  0  0  0
 19 40  1  0  0  0
 19 41  1  0  0  0
 20 21  1  0  0  0
 20 42  1  0  0  0
 20 43  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 44  1  0  0  0
 23 24  2  0  0  0
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 24 25  1  0  0  0
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 27 50  1  0  0  0
 27 51  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL62612

>  <PubChem CID>
10809561

>  <Formula>
C22H24N4S

>  <Molecular Weight>
376.522000

>  <IUPAC Name>


>  <XlogP>
5.4

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=C(SC2=C1N=C(C3=CC=CN32)N4CCN(CC4)CC5=CC=CC=C5)C

>  <Isomeric SMILES>
CC1=C(SC2=C1N=C(C3=CC=CN32)N4CCN(CC4)CC5=CC=CC=C5)C

>  <InChI Std. ID>
InChI=1S/C22H24N4S/c1-16-17(2)27-22-20(16)23-21(19-9-6-10-26(19)22)25-13-11-24(12-14-25)15-18-7-4-3-5-8-18/h3-10H,11-15H2,1-2H3

>  <InChI Key>
BKNVUCYNQODGLA-UHFFFAOYSA-N

