
 CHEMBL2326623

 64 68  0  0  0  0  0  0  0  0999 V2000
    1.4165   -0.1211    1.4820 C   0  0  0  0  0
    2.7923   -0.1831    1.1320 O   0  0  0  0  0
    3.5557    0.9232    1.3937 C   0  0  0  0  0
    3.1271    2.0277    2.1515 C   0  0  0  0  0
    3.9802    3.0971    2.4291 C   0  0  0  0  0
    5.2919    3.1106    1.9600 C   0  0  0  0  0
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    5.7014    0.0702    0.1290 C   0  0  0  0  0
    6.9551    0.5050    0.0219 N   0  0  0  0  0
    6.9062    1.7404    0.5635 N   0  0  0  0  0
    8.0722    2.6122    0.4517 C   0  0  0  0  0
    7.7617    3.8967   -0.2830 C   0  0  0  0  0
    7.2895    3.8755   -1.6066 C   0  0  0  0  0
    6.9916    5.0668   -2.2868 C   0  0  0  0  0
    7.1535    6.2884   -1.6213 C   0  0  0  0  0
    7.6348    6.3222   -0.3134 C   0  0  0  0  0
    7.9465    5.1351    0.3489 C   0  0  0  0  0
    6.4788    5.0315   -3.7016 C   0  0  0  0  0
    5.0406    5.0490   -3.7468 N   0  0  0  0  0
    4.3791    5.0174   -4.9586 C   0  0  0  0  0
    4.9540    5.1852   -6.0312 O   0  0  0  0  0
    2.8471    4.8909   -4.8223 C   0  0  0  0  0
    2.2110    4.2864   -6.0878 C   0  0  0  0  0
    2.3867    2.8652   -6.1751 O   0  0  0  0  0
    1.9021    2.2063   -5.0022 C   0  0  0  0  0
    2.6153    2.7205   -3.7460 C   0  0  0  0  0
    2.4638    4.1807   -3.5601 N   0  0  0  0  0
    5.3894   -1.1599   -0.4459 N   0  0  0  0  0
    4.6817   -1.0521   -1.9863 S   0  0  0  0  0
    3.4532   -0.2936   -1.9598 O   0  0  0  0  0
    5.7408   -0.7425   -2.9260 O   0  0  0  0  0
    4.2054   -2.7039   -2.4614 C   0  0  0  0  0
    4.6136   -3.5149   -3.5078 C   0  0  0  0  0
    3.9229   -4.7620   -3.5275 C   0  0  0  0  0
    3.0310   -4.8420   -2.4902 C   0  0  0  0  0
    3.0196   -3.4723   -1.4944 S   0  0  0  0  0
    1.9810   -6.1573   -2.1478 Cl  0  0  0  0  0
    0.9077    0.6849    0.9425 H   0  0  0  0  0
    1.2868   -0.0157    2.5644 H   0  0  0  0  0
    0.9532   -1.0674    1.1879 H   0  0  0  0  0
    2.1208    2.0790    2.5553 H   0  0  0  0  0
    3.6176    3.9334    3.0231 H   0  0  0  0  0
    5.9470    3.9462    2.1820 H   0  0  0  0  0
    8.8614    2.0679   -0.0804 H   0  0  0  0  0
    8.4221    2.7976    1.4732 H   0  0  0  0  0
    7.1469    2.9209   -2.1152 H   0  0  0  0  0
    6.9089    7.2213   -2.1258 H   0  0  0  0  0
    7.7656    7.2768    0.1903 H   0  0  0  0  0
    8.3216    5.1863    1.3689 H   0  0  0  0  0
    6.8333    4.1322   -4.2194 H   0  0  0  0  0
    6.8594    5.8896   -4.2690 H   0  0  0  0  0
    4.5021    4.6937   -2.9597 H   0  0  0  0  0
    2.4956    5.9268   -4.7277 H   0  0  0  0  0
    2.6346    4.7252   -6.9970 H   0  0  0  0  0
    1.1339    4.4949   -6.1018 H   0  0  0  0  0
    0.8171    2.3482   -4.9322 H   0  0  0  0  0
    2.0904    1.1346   -5.1229 H   0  0  0  0  0
    2.2112    2.2145   -2.8629 H   0  0  0  0  0
    3.6818    2.4758   -3.8000 H   0  0  0  0  0
    1.4708    4.3632   -3.4053 H   0  0  0  0  0
    6.2681   -1.6590   -0.5775 H   0  0  0  0  0
    5.3609   -3.2078   -4.2319 H   0  0  0  0  0
    4.0699   -5.5410   -4.2662 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
 11 12  1  0  0  0
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 29 30  1  0  0  0
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 30 33  1  0  0  0
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 36 38  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2326623

>  <PubChem CID>
58054475

>  <Formula>
C25H26ClN5O5S2

>  <Molecular Weight>
576.083000

>  <IUPAC Name>
(3R)-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-/m1/s1

>  <InChI Key>
BRKCAVQLAJCUTK-GOSISDBHSA-N

