
 CHEMBL2326624

 64 68  0  0  0  0  0  0  0  0999 V2000
    1.8310   -0.5547    2.2720 C   0  0  0  0  0
    2.9224   -0.2223    1.4227 O   0  0  0  0  0
    3.8849    0.6037    1.9392 C   0  0  0  0  0
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    6.6315    0.9157   -0.4945 N   0  0  0  0  0
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    8.0459    2.6811    0.4066 C   0  0  0  0  0
    7.6498    3.9757   -0.2683 C   0  0  0  0  0
    7.1368    5.0598    0.4679 C   0  0  0  0  0
    6.7527    6.2527   -0.1694 C   0  0  0  0  0
    6.8734    6.3460   -1.5615 C   0  0  0  0  0
    7.3748    5.2760   -2.3014 C   0  0  0  0  0
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    4.7456    7.3581    0.6699 N   0  0  0  0  0
    4.0468    8.1803    1.5372 C   0  0  0  0  0
    4.6096    8.9388    2.3210 O   0  0  0  0  0
    2.5146    8.0154    1.4361 C   0  0  0  0  0
    1.8126    8.3913    2.7570 C   0  0  0  0  0
    1.6399    9.7991    2.9518 O   0  0  0  0  0
    1.0213   10.4120    1.8212 C   0  0  0  0  0
    1.8455   10.1682    0.5501 C   0  0  0  0  0
    1.9868    8.7282    0.2370 N   0  0  0  0  0
    4.7675   -0.5099   -0.9437 N   0  0  0  0  0
    5.1191   -2.1590   -0.7606 S   0  0  0  0  0
    5.6164   -2.4153    0.5741 O   0  0  0  0  0
    3.9611   -2.8606   -1.2787 O   0  0  0  0  0
    6.4425   -2.5868   -1.8580 C   0  0  0  0  0
    7.2084   -1.8576   -2.7503 C   0  0  0  0  0
    8.1556   -2.6735   -3.4409 C   0  0  0  0  0
    8.0673   -3.9800   -3.0356 C   0  0  0  0  0
    6.8852   -4.2457   -1.8583 S   0  0  0  0  0
    9.0114   -5.2965   -3.6056 Cl  0  0  0  0  0
    1.2167    0.3281    2.4769 H   0  0  0  0  0
    2.1736   -1.0243    3.1997 H   0  0  0  0  0
    1.2061   -1.2805    1.7427 H   0  0  0  0  0
    2.9909    1.0850    3.8634 H   0  0  0  0  0
    4.7975    2.5349    4.6073 H   0  0  0  0  0
    6.7634    2.9919    3.1654 H   0  0  0  0  0
    8.8318    2.1640   -0.1575 H   0  0  0  0  0
    8.4450    2.8657    1.4096 H   0  0  0  0  0
    7.0299    4.9817    1.5476 H   0  0  0  0  0
    6.5761    7.2563   -2.0781 H   0  0  0  0  0
    7.4623    5.3571   -3.3820 H   0  0  0  0  0
    8.1298    3.2667   -2.2573 H   0  0  0  0  0
    6.4832    8.3618    0.1697 H   0  0  0  0  0
    6.5853    7.4041    1.6423 H   0  0  0  0  0
    4.2457    7.0129   -0.1406 H   0  0  0  0  0
    2.3433    6.9424    1.2763 H   0  0  0  0  0
    2.3770    8.0097    3.6147 H   0  0  0  0  0
    0.8191    7.9276    2.7902 H   0  0  0  0  0
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    0.9534   11.4863    2.0228 H   0  0  0  0  0
    1.3560   10.6639   -0.2974 H   0  0  0  0  0
    2.8389   10.6135    0.6560 H   0  0  0  0  0
    1.0486    8.3686    0.0572 H   0  0  0  0  0
    3.7679   -0.4574   -0.7445 H   0  0  0  0  0
    7.0865   -0.7902   -2.8957 H   0  0  0  0  0
    8.8538   -2.3177   -4.1875 H   0  0  0  0  0
  1  2  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 42  1  0  0  0
  5  6  2  0  0  0
  5 43  1  0  0  0
  6  7  1  0  0  0
  6 44  1  0  0  0
  7 11  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 29  1  0  0  0
 10 11  1  0  0  0
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 29 30  1  0  0  0
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 35 64  1  0  0  0
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 36 38  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2326624

>  <PubChem CID>
58054368

>  <Formula>
C25H26ClN5O5S2

>  <Molecular Weight>
576.083000

>  <IUPAC Name>
(3S)-N-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methyl]morpholine-3-carboxamide

>  <XlogP>
3.3

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
COC1=CC=CC2=C1C(=NN2CC3=CC(=CC=C3)CNC(=O)C4COCCN4)NS(=O)(=O)C5=CC=C(S5)Cl

>  <Isomeric SMILES>
COC1=CC=CC2=C1C(=NN2CC3=CC(=CC=C3)CNC(=O)[C@@H]4COCCN4)NS(=O)(=O)C5=CC=C(S5)Cl

>  <InChI Std. ID>
InChI=1S/C25H26ClN5O5S2/c1-35-20-7-3-6-19-23(20)24(30-38(33,34)22-9-8-21(26)37-22)29-31(19)14-17-5-2-4-16(12-17)13-28-25(32)18-15-36-11-10-27-18/h2-9,12,18,27H,10-11,13-15H2,1H3,(H,28,32)(H,29,30)/t18-/m0/s1

>  <InChI Key>
BRKCAVQLAJCUTK-SFHVURJKSA-N

