
 CHEMBL2179195

 72 75  0  0  0  0  0  0  0  0999 V2000
    2.2933    4.7593   -3.2779 C   0  0  0  0  0
    2.3841    4.9497   -1.7724 C   0  0  0  0  0
    3.3973    3.9950   -1.1384 C   0  0  0  0  0
    3.4001    4.1422    0.3880 C   0  0  0  0  0
    4.4144    3.2906    1.0170 N   0  0  0  0  0
    4.0295    2.0862    1.7916 C   0  0  0  0  0
    3.0699    2.4090    2.9487 C   0  0  0  0  0
    1.5994    2.1465    2.6533 C   0  0  0  0  0
    1.4127    0.8974    1.9989 O   0  0  0  0  0
    2.0619    0.8699    0.7309 C   0  0  0  0  0
    3.5663    0.9284    0.9067 C   0  0  0  0  0
    5.7451    3.5741    0.8334 C   0  0  0  0  0
    6.3730    4.7839    0.9288 C   0  0  0  0  0
    7.6992    4.6240    0.5999 N   0  0  0  0  0
    8.4346    5.8103    0.5923 C   0  0  0  0  0
    7.6816    6.8645    0.9619 C   0  0  0  0  0
    6.0190    6.4416    1.3363 S   0  0  0  0  0
    9.8290    5.9354    0.1392 C   0  0  0  0  0
   10.8292    6.4867    0.9621 C   0  0  0  0  0
   12.1456    6.6170    0.4937 C   0  0  0  0  0
   12.4775    6.2479   -0.8154 C   0  0  0  0  0
   11.4767    5.7415   -1.6523 C   0  0  0  0  0
   10.1724    5.5643   -1.1733 C   0  0  0  0  0
    9.1765    5.1362   -2.0182 O   0  0  0  0  0
    9.4785    3.8834   -2.6306 C   0  0  0  0  0
   13.8726    6.4512   -1.3435 C   0  0  0  0  0
   13.9379    7.7467   -1.9315 O   0  0  0  0  0
   15.1922    7.9754   -2.5668 C   0  0  0  0  0
   15.1913    9.3781   -3.1415 C   0  0  0  0  0
   10.4927    6.8421    2.2469 O   0  0  0  0  0
   10.9508    8.1433    2.6127 C   0  0  0  0  0
    8.0023    3.3242    0.3513 N   0  0  0  0  0
    6.8242    2.7038    0.4912 C   0  0  0  0  0
    6.7204    1.3713    0.2621 O   0  0  0  0  0
    7.9394    0.7375   -0.1065 C   0  0  0  0  0
    1.5860    5.4758   -3.7071 H   0  0  0  0  0
    1.9457    3.7512   -3.5240 H   0  0  0  0  0
    3.2664    4.9148   -3.7545 H   0  0  0  0  0
    1.3926    4.7916   -1.3324 H   0  0  0  0  0
    2.6721    5.9855   -1.5586 H   0  0  0  0  0
    4.3924    4.2017   -1.5485 H   0  0  0  0  0
    3.1544    2.9606   -1.4103 H   0  0  0  0  0
    2.4029    3.9010    0.7537 H   0  0  0  0  0
    3.5511    5.1893    0.6639 H   0  0  0  0  0
    4.9459    1.7376    2.2908 H   0  0  0  0  0
    3.2072    3.4331    3.3152 H   0  0  0  0  0
    3.3429    1.7461    3.7816 H   0  0  0  0  0
    1.0407    2.1133    3.5954 H   0  0  0  0  0
    1.1402    2.9401    2.0575 H   0  0  0  0  0
    1.7872   -0.0707    0.2411 H   0  0  0  0  0
    1.6854    1.6823    0.1016 H   0  0  0  0  0
    3.8697   -0.0013    1.4081 H   0  0  0  0  0
    4.0614    0.9348   -0.0701 H   0  0  0  0  0
    8.0210    7.8902    1.0071 H   0  0  0  0  0
   12.9206    7.0112    1.1429 H   0  0  0  0  0
   11.7086    5.5160   -2.6889 H   0  0  0  0  0
   10.0020    3.2014   -1.9498 H   0  0  0  0  0
   10.0659    4.0397   -3.5402 H   0  0  0  0  0
    8.5328    3.4138   -2.9163 H   0  0  0  0  0
   14.1062    5.6807   -2.0889 H   0  0  0  0  0
   14.6055    6.3711   -0.5319 H   0  0  0  0  0
   15.3370    7.2456   -3.3712 H   0  0  0  0  0
   16.0025    7.8717   -1.8370 H   0  0  0  0  0
   14.3725    9.5015   -3.8580 H   0  0  0  0  0
   16.1373    9.5937   -3.6461 H   0  0  0  0  0
   15.0364   10.1189   -2.3500 H   0  0  0  0  0
   12.0029    8.1151    2.9138 H   0  0  0  0  0
   10.3650    8.4716    3.4770 H   0  0  0  0  0
   10.7958    8.8707    1.8078 H   0  0  0  0  0
    7.7214   -0.3186   -0.2906 H   0  0  0  0  0
    8.6739    0.7887    0.7036 H   0  0  0  0  0
    8.3450    1.1546   -1.0348 H   0  0  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  2  3  1  0  0  0
  2 39  1  0  0  0
  2 40  1  0  0  0
  3  4  1  0  0  0
  3 41  1  0  0  0
  3 42  1  0  0  0
  4  5  1  0  0  0
  4 43  1  0  0  0
  4 44  1  0  0  0
  5 12  1  0  0  0
  5  6  1  0  0  0
  6 11  1  0  0  0
  6  7  1  0  0  0
  6 45  1  0  0  0
  7  8  1  0  0  0
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  7 47  1  0  0  0
  8  9  1  0  0  0
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  9 10  1  0  0  0
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 18 23  1  0  0  0
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 32 33  2  0  0  0
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 34 35  1  0  0  0
 35 70  1  0  0  0
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 35 72  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2179195

>  <PubChem CID>
57912459

>  <Formula>
C26H37N3O5S

>  <Molecular Weight>
503.658000

>  <IUPAC Name>
N-butyl-3-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]-6-methoxy-N-(oxan-4-yl)pyrazolo[5,1-b][1,3]thiazol-7-amine

>  <XlogP>
4.8

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CCCCN(C1CCOCC1)C2=C3N(C(=CS3)C4=C(C=C(C=C4OC)COCC)OC)N=C2OC

>  <Isomeric SMILES>
CCCCN(C1CCOCC1)C2=C3N(C(=CS3)C4=C(C=C(C=C4OC)COCC)OC)N=C2OC

>  <InChI Std. ID>
InChI=1S/C26H37N3O5S/c1-6-8-11-28(19-9-12-34-13-10-19)24-25(32-5)27-29-20(17-35-26(24)29)23-21(30-3)14-18(16-33-7-2)15-22(23)31-4/h14-15,17,19H,6-13,16H2,1-5H3

>  <InChI Key>
MKMSLJYQGXJIQH-UHFFFAOYSA-N

