
 CHEMBL3586022

 67 72  0  0  0  0  0  0  0  0999 V2000
    1.5939   -0.1461   -1.3127 C   0  0  0  0  0
    1.8315   -0.1493   -2.8159 C   0  0  0  0  0
    2.6547    1.0459   -3.3004 C   0  0  0  0  0
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    4.6324    2.2804   -2.3626 C   0  0  0  0  0
    5.8839    1.9029   -1.9221 C   0  0  0  0  0
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    4.7699    0.0393   -2.6505 N   0  0  0  0  0
    6.8955    2.8055   -1.4102 C   0  0  0  0  0
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    9.2453    3.2992   -1.0431 N   0  0  0  0  0
    8.2466    2.5079   -1.5130 C   0  0  0  0  0
    9.9629    5.2457    0.1123 N   0  0  0  0  0
   11.2933    4.6565   -0.0571 C   0  0  0  0  0
   12.3115    5.5051    0.6784 C   0  0  0  0  0
   12.4961    6.8540    0.3237 C   0  0  0  0  0
   13.4502    7.6138    1.0223 C   0  0  0  0  0
   14.2242    7.0665    2.0478 C   0  0  0  0  0
   14.0370    5.7125    2.3865 C   0  0  0  0  0
   13.0853    4.9467    1.7025 C   0  0  0  0  0
   15.1235    7.9351    2.6445 N   0  0  0  0  0
   15.0289    9.1168    2.0801 C   0  0  0  0  0
   13.8813    9.2706    0.8190 S   0  0  0  0  0
    7.1378    6.1422    0.3026 C   0  0  0  0  0
    6.0283    6.2283    0.8141 O   0  0  0  0  0
    8.0106    7.2038    0.2195 N   0  0  0  0  0
    7.7543    8.4656    0.8880 C   0  0  0  0  0
    6.5510    9.2744    0.3743 C   0  0  0  0  0
    6.6581    9.5566   -1.1233 C   0  0  0  0  0
    5.5352   10.3160   -1.5910 O   0  0  0  0  0
    5.2827   11.3837   -0.7710 C   0  0  0  0  0
    4.4921   12.4065   -1.2939 C   0  0  0  0  0
    4.2219   13.5404   -0.5259 C   0  0  0  0  0
    4.7334   13.6449    0.7683 C   0  0  0  0  0
    5.5095   12.6124    1.2976 C   0  0  0  0  0
    5.7764   11.4782    0.5317 C   0  0  0  0  0
    6.5475   10.5111    1.1181 O   0  0  0  0  0
    0.9417   -0.9807   -1.0352 H   0  0  0  0  0
    1.1121    0.7826   -0.9918 H   0  0  0  0  0
    2.5304   -0.2584   -0.7583 H   0  0  0  0  0
    0.8602   -0.1290   -3.3241 H   0  0  0  0  0
    2.3174   -1.0889   -3.1030 H   0  0  0  0  0
    2.1355    1.9795   -3.0541 H   0  0  0  0  0
    2.7684    1.0042   -4.3897 H   0  0  0  0  0
    4.1462    3.2442   -2.4362 H   0  0  0  0  0
    6.6936   -0.2029   -1.8952 H   0  0  0  0  0
    5.5289    4.3090   -0.6786 H   0  0  0  0  0
    8.5944    1.5986   -1.9962 H   0  0  0  0  0
    9.7686    5.3876    1.1041 H   0  0  0  0  0
   11.5748    4.6177   -1.1170 H   0  0  0  0  0
   11.3224    3.6354    0.3449 H   0  0  0  0  0
   11.9112    7.3026   -0.4749 H   0  0  0  0  0
   14.6361    5.2732    3.1784 H   0  0  0  0  0
   12.9616    3.9016    1.9820 H   0  0  0  0  0
   15.6409    9.9531    2.3911 H   0  0  0  0  0
    8.9491    7.0131   -0.1272 H   0  0  0  0  0
    8.6696    9.0640    0.8008 H   0  0  0  0  0
    7.6232    8.2599    1.9577 H   0  0  0  0  0
    5.6109    8.7537    0.5948 H   0  0  0  0  0
    6.6707    8.6244   -1.6969 H   0  0  0  0  0
    7.5726   10.1131   -1.3656 H   0  0  0  0  0
    4.1009   12.3271   -2.3045 H   0  0  0  0  0
    3.6167   14.3437   -0.9381 H   0  0  0  0  0
    4.5260   14.5288    1.3661 H   0  0  0  0  0
    5.9012   12.6891    2.3079 H   0  0  0  0  0
  1  2  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  1 42  1  0  0  0
  2  3  1  0  0  0
  2 43  1  0  0  0
  2 44  1  0  0  0
  3  4  1  0  0  0
  3 45  1  0  0  0
  3 46  1  0  0  0
  4  5  1  0  0  0
  4  8  1  0  0  0
  5  6  2  0  0  0
  5 47  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 48  1  0  0  0
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  9 10  2  0  0  0
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 37 67  1  0  0  0
 38 39  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3586022

>  <PubChem CID>
122180016

>  <Formula>
C29H28N6O3S

>  <Molecular Weight>
540.642000

>  <IUPAC Name>
2-(1,3-benzothiazol-6-ylmethylamino)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-(1-propylpyrazol-4-yl)pyridine-3-carboxamide

>  <XlogP>
5.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CCCN1C=C(C=N1)C2=CC(=C(N=C2)NCC3=CC4=C(C=C3)N=CS4)C(=O)NCC5COC6=CC=CC=C6O5

>  <Isomeric SMILES>
CCCN1C=C(C=N1)C2=CC(=C(N=C2)NCC3=CC4=C(C=C3)N=CS4)C(=O)NCC5COC6=CC=CC=C6O5

>  <InChI Std. ID>
InChI=1S/C29H28N6O3S/c1-2-9-35-16-21(14-34-35)20-11-23(29(36)32-15-22-17-37-25-5-3-4-6-26(25)38-22)28(31-13-20)30-12-19-7-8-24-27(10-19)39-18-33-24/h3-8,10-11,13-14,16,18,22H,2,9,12,15,17H2,1H3,(H,30,31)(H,32,36)

>  <InChI Key>
LAQZTWTXQQXCRH-UHFFFAOYSA-N

