
 CHEMBL49630

 52 56  0  0  0  0  0  0  0  0999 V2000
    0.8565    1.3244   -0.3393 C   0  0  0  0  0
   -0.6715    1.2024   -0.1553 C   0  0  0  0  0
   -1.1614   -0.0517   -0.7420 N   0  0  0  0  0
   -0.4360   -1.2566   -0.3264 C   0  0  0  0  0
    1.0911   -1.0572   -0.5044 C   0  0  0  0  0
    1.6533    0.1644    0.1260 N   0  0  0  0  0
    1.6812    0.0262    1.5851 C   0  0  0  0  0
    2.3553    1.2083    2.2206 C   0  0  0  0  0
    1.5606    2.2033    3.0351 C   0  0  0  0  0
    2.5041    1.2517    3.7243 C   0  0  0  0  0
    3.7907    1.7388    4.3180 C   0  0  0  0  0
    3.6855    1.7893    5.7667 N   0  0  0  0  0
    3.1412    2.8300    6.5441 C   0  0  0  0  0
    2.6943    3.8811    6.1235 O   0  0  0  0  0
    3.1948    2.4398    7.9683 C   0  0  0  0  0
    2.7395    3.1829    9.0462 C   0  0  0  0  0
    2.8619    2.6283   10.3260 C   0  0  0  0  0
    3.4295    1.3529   10.5109 C   0  0  0  0  0
    3.8884    0.6124    9.4206 C   0  0  0  0  0
    3.7586    1.1861    8.1696 C   0  0  0  0  0
    4.2361    0.4774    6.6570 S   0  0  0  0  0
    5.6779    0.4353    6.6024 O   0  0  0  0  0
    3.3941   -0.6668    6.4013 O   0  0  0  0  0
   -2.5510   -0.1473   -0.7016 C   0  0  0  0  0
   -3.2670    0.9314   -1.0687 N   0  0  0  0  0
   -4.6081    0.8299   -1.0630 C   0  0  0  0  0
   -5.2778   -0.3002   -0.6770 C   0  0  0  0  0
   -4.4755   -1.3481   -0.3069 C   0  0  0  0  0
   -3.1294   -1.3006   -0.3237 N   0  0  0  0  0
    1.0627    1.4528   -1.4106 H   0  0  0  0  0
    1.2065    2.2521    0.1269 H   0  0  0  0  0
   -1.1275    2.0759   -0.6371 H   0  0  0  0  0
   -0.9221    1.2426    0.9129 H   0  0  0  0  0
   -0.6566   -1.5023    0.7201 H   0  0  0  0  0
   -0.7332   -2.1133   -0.9447 H   0  0  0  0  0
    1.6219   -1.9463   -0.1418 H   0  0  0  0  0
    1.3101   -1.0040   -1.5795 H   0  0  0  0  0
    2.2779   -0.8585    1.8422 H   0  0  0  0  0
    0.6843   -0.1284    2.0136 H   0  0  0  0  0
    3.1966    1.5660    1.6355 H   0  0  0  0  0
    0.4970    2.0404    3.1710 H   0  0  0  0  0
    1.8343    3.2505    2.9660 H   0  0  0  0  0
    2.0801    0.4203    4.2778 H   0  0  0  0  0
    4.0575    2.7322    3.9373 H   0  0  0  0  0
    4.6056    1.0707    4.0172 H   0  0  0  0  0
    2.2979    4.1644    8.9015 H   0  0  0  0  0
    2.5111    3.1879   11.1915 H   0  0  0  0  0
    3.5094    0.9410   11.5158 H   0  0  0  0  0
    4.3256   -0.3729    9.5493 H   0  0  0  0  0
   -5.1393    1.7185   -1.3907 H   0  0  0  0  0
   -6.3557   -0.3609   -0.6679 H   0  0  0  0  0
   -4.8998   -2.2910    0.0235 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  2 32  1  0  0  0
  2 33  1  0  0  0
  3  4  1  0  0  0
  3 24  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 10  1  0  0  0
  8  9  1  0  0  0
  8 40  1  0  0  0
  9 10  1  0  0  0
  9 41  1  0  0  0
  9 42  1  0  0  0
 10 11  1  0  0  0
 10 43  1  0  0  0
 11 12  1  0  0  0
 11 44  1  0  0  0
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 12 21  1  0  0  0
 12 13  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 20  1  0  0  0
 15 16  2  0  0  0
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 16 46  1  0  0  0
 17 18  2  0  0  0
 17 47  1  0  0  0
 18 19  1  0  0  0
 18 48  1  0  0  0
 19 20  2  0  0  0
 19 49  1  0  0  0
 20 21  1  0  0  0
 21 23  2  0  0  0
 21 22  2  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
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 26 27  2  0  0  0
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 28 29  2  0  0  0
 28 52  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL49630

>  <PubChem CID>
44292289

>  <Formula>
C20H23N5O3S

>  <Molecular Weight>
413.496000

>  <IUPAC Name>
1,1-dioxo-2-[[(1S,2S)-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]cyclopropyl]methyl]-1,2-benzothiazol-3-one

>  <XlogP>
1.5

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1CN(CCN1CC2CC2CN3C(=O)C4=CC=CC=C4S3(=O)=O)C5=NC=CC=N5

>  <Isomeric SMILES>
C1CN(CCN1C[C@H]2C[C@@H]2CN3C(=O)C4=CC=CC=C4S3(=O)=O)C5=NC=CC=N5

>  <InChI Std. ID>
InChI=1S/C20H23N5O3S/c26-19-17-4-1-2-5-18(17)29(27,28)25(19)14-16-12-15(16)13-23-8-10-24(11-9-23)20-21-6-3-7-22-20/h1-7,15-16H,8-14H2/t15-,16-/m1/s1

>  <InChI Key>
KNTNKMFODKUWSB-HZPDHXFCSA-N

