
 CHEMBL280869

 73 77  0  0  0  0  0  0  0  0999 V2000
   10.4478   10.2117    5.7519 C   0  0  0  0  0
    9.2901   10.4240    6.6802 C   0  0  0  0  0
    8.2131    9.6186    6.5231 N   0  0  0  0  0
    7.1655    9.7229    7.3770 C   0  0  0  0  0
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    6.0057    8.0249    6.1957 O   0  0  0  0  0
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    6.5026    8.1439   -0.2620 O   0  0  0  0  0
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    5.6841   11.1369   -1.2871 C   0  0  0  0  0
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    8.1719   13.7309   -2.0840 C   0  0  0  0  0
    9.1382   13.2205   -2.6495 O   0  0  0  0  0
    8.1800   15.2216   -1.9993 C   0  0  0  0  0
    8.6830   15.9419   -3.0961 C   0  0  0  0  0
    8.7110   17.3387   -3.0771 C   0  0  0  0  0
    8.2264   18.0175   -1.9569 C   0  0  0  0  0
    7.7646   17.3136   -0.8404 C   0  0  0  0  0
    7.7542   15.9144   -0.8591 C   0  0  0  0  0
    8.2714   19.7962   -1.9249 S   0  0  0  0  0
    8.1883   20.2096   -0.5371 O   0  0  0  0  0
    9.3770   20.2178   -2.7632 O   0  0  0  0  0
    6.7596   20.2627   -2.7266 C   0  0  0  0  0
    5.1907    4.6198    5.0360 Cl  0  0  0  0  0
    8.2992   11.5047    8.5575 C   0  0  0  0  0
    9.3677   11.3796    7.6803 C   0  0  0  0  0
   10.7953   11.1666    5.3447 H   0  0  0  0  0
   10.1624    9.5692    4.9129 H   0  0  0  0  0
   11.2718    9.7314    6.2892 H   0  0  0  0  0
    6.1370   11.4950   10.1376 H   0  0  0  0  0
    4.2100    9.9727    9.9423 H   0  0  0  0  0
    4.1295    8.3075    8.1504 H   0  0  0  0  0
    3.9643    8.4095    5.8491 H   0  0  0  0  0
    4.3639    6.7845    6.3476 H   0  0  0  0  0
    5.2466    4.5149    2.2479 H   0  0  0  0  0
    4.9975    6.2116    0.5100 H   0  0  0  0  0
    2.6577    9.2946    1.6075 H   0  0  0  0  0
    2.8780    9.7164   -0.0793 H   0  0  0  0  0
    3.7014   10.6834    1.1610 H   0  0  0  0  0
    4.1203    9.7234   -1.6926 H   0  0  0  0  0
    5.6587    9.2666   -2.3264 H   0  0  0  0  0
    3.9378   12.2843   -0.6037 H   0  0  0  0  0
    5.4861   14.4089   -0.9838 H   0  0  0  0  0
    8.9719   11.0305   -1.4628 H   0  0  0  0  0
    7.8719    9.6682   -1.6827 H   0  0  0  0  0
    8.1912   10.7463   -3.0675 H   0  0  0  0  0
    9.0643   15.4108   -3.9678 H   0  0  0  0  0
    9.1210   17.8799   -3.9276 H   0  0  0  0  0
    7.4301   17.8400    0.0514 H   0  0  0  0  0
    7.4313   15.3775    0.0300 H   0  0  0  0  0
    6.7645   19.8830   -3.7499 H   0  0  0  0  0
    6.7052   21.3536   -2.7371 H   0  0  0  0  0
    5.9167   19.8558   -2.1646 H   0  0  0  0  0
    8.3477   12.2483    9.3487 H   0  0  0  0  0
   10.2439   12.0104    7.7850 H   0  0  0  0  0
  1  2  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL280869

>  <PubChem CID>
22288578

>  <Formula>
C33H29Cl2N3O5S

>  <Molecular Weight>
650.571000

>  <IUPAC Name>
N-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]-N-methyl-2-[1-methyl-5-(4-methylsulfonylbenzoyl)pyrrol-2-yl]acetamide

>  <XlogP>
6.0

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=NC2=C(C=CC=C2OCC3=C(C=CC(=C3Cl)N(C)C(=O)CC4=CC=C(N4C)C(=O)C5=CC=C(C=C5)S(=O)(=O)C)Cl)C=C1

>  <Isomeric SMILES>
CC1=NC2=C(C=CC=C2OCC3=C(C=CC(=C3Cl)N(C)C(=O)CC4=CC=C(N4C)C(=O)C5=CC=C(C=C5)S(=O)(=O)C)Cl)C=C1

>  <InChI Std. ID>
InChI=1S/C33H29Cl2N3O5S/c1-20-8-9-21-6-5-7-29(32(21)36-20)43-19-25-26(34)15-17-27(31(25)35)38(3)30(39)18-23-12-16-28(37(23)2)33(40)22-10-13-24(14-11-22)44(4,41)42/h5-17H,18-19H2,1-4H3

>  <InChI Key>
AXVRXNVRRZNSLP-UHFFFAOYSA-N

