
 CHEMBL325742

 59 62  0  0  0  0  0  0  0  0999 V2000
    7.0898   -0.8852    1.3083 C   0  0  0  0  0
    5.7902   -0.2482    0.9633 C   0  0  0  0  0
    5.6309    1.0475    0.8372 N   0  0  0  0  0
    4.3049    1.3602    0.5503 C   0  0  0  0  0
    3.7385    2.6531    0.3730 C   0  0  0  0  0
    2.3674    2.7677    0.0945 C   0  0  0  0  0
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    2.0992    0.3614    0.1430 C   0  0  0  0  0
    3.4680    0.2451    0.4371 C   0  0  0  0  0
    4.3833   -1.1898    0.7199 S   0  0  0  0  0
    4.3966    3.8769    0.4801 O   0  0  0  0  0
    5.8216    3.8054    0.4870 C   0  0  0  0  0
    6.3861    5.2074    0.5682 C   0  0  0  0  0
    6.7421    5.7615    1.8114 C   0  0  0  0  0
    7.2788    7.0459    1.8967 C   0  0  0  0  0
    7.4642    7.8066    0.7465 C   0  0  0  0  0
    7.1114    7.3037   -0.5129 C   0  0  0  0  0
    6.5506    6.0042   -0.5918 C   0  0  0  0  0
    5.9274    5.4152   -2.1110 Cl  0  0  0  0  0
    7.3550    8.1277   -1.6630 N   0  0  0  0  0
    8.1073    7.5380   -2.7688 C   0  0  0  0  0
    6.9660    9.4746   -1.6590 C   0  0  0  0  0
    6.4091   10.0305   -0.7057 O   0  0  0  0  0
    7.1732   10.2498   -2.9644 C   0  0  0  0  0
    6.9745   11.6642   -2.7506 N   0  0  0  0  0
    7.0843   12.5624   -3.7600 C   0  0  0  0  0
    7.3673   12.2647   -4.9139 O   0  0  0  0  0
    6.8194   13.8056   -3.3014 O   0  0  0  0  0
    6.8386   14.8402   -4.2880 C   0  0  0  0  0
    8.1814   15.5258   -4.3233 C   0  0  0  0  0
    8.4378   16.6391   -3.5111 C   0  0  0  0  0
    9.6791   17.2765   -3.5555 C   0  0  0  0  0
   10.6797   16.8012   -4.4015 C   0  0  0  0  0
   10.4420   15.6852   -5.2009 C   0  0  0  0  0
    9.2003   15.0493   -5.1610 C   0  0  0  0  0
    6.5391    4.9150    3.3081 Cl  0  0  0  0  0
    7.1417   -1.9281    0.9825 H   0  0  0  0  0
    7.2486   -0.8486    2.3908 H   0  0  0  0  0
    7.9107   -0.3424    0.8277 H   0  0  0  0  0
    1.9306    3.7561   -0.0327 H   0  0  0  0  0
    0.5046    1.7530   -0.2508 H   0  0  0  0  0
    1.4700   -0.5199    0.0559 H   0  0  0  0  0
    6.1908    3.3037   -0.4171 H   0  0  0  0  0
    6.1789    3.2299    1.3433 H   0  0  0  0  0
    7.5559    7.4659    2.8614 H   0  0  0  0  0
    7.9037    8.7967    0.8488 H   0  0  0  0  0
    8.5190    6.5584   -2.5070 H   0  0  0  0  0
    8.9595    8.1817   -3.0071 H   0  0  0  0  0
    7.4646    7.4647   -3.6506 H   0  0  0  0  0
    6.4449    9.9044   -3.7051 H   0  0  0  0  0
    8.1847   10.1231   -3.3536 H   0  0  0  0  0
    6.6526   11.9889   -1.8416 H   0  0  0  0  0
    6.0636   15.5637   -4.0103 H   0  0  0  0  0
    6.5549   14.4748   -5.2832 H   0  0  0  0  0
    7.6691   17.0187   -2.8418 H   0  0  0  0  0
    9.8661   18.1447   -2.9288 H   0  0  0  0  0
   11.6455   17.2980   -4.4354 H   0  0  0  0  0
   11.2225   15.3082   -5.8565 H   0  0  0  0  0
    9.0297   14.1768   -5.7895 H   0  0  0  0  0
  1  2  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  2 10  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  4  9  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  5 11  1  0  0  0
  6  7  2  0  0  0
  6 40  1  0  0  0
  7  8  1  0  0  0
  7 41  1  0  0  0
  8  9  2  0  0  0
  8 42  1  0  0  0
  9 10  1  0  0  0
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 35 59  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL325742

>  <PubChem CID>
15388870

>  <Formula>
C26H23Cl2N3O4S

>  <Molecular Weight>
544.447000

>  <IUPAC Name>
benzyl N-[2-[2,4-dichloro-N-methyl-3-[(2-methyl-1,3-benzothiazol-4-yl)oxymethyl]anilino]-2-oxoethyl]carbamate

>  <XlogP>
6.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=NC2=C(C=CC=C2S1)OCC3=C(C=CC(=C3Cl)N(C)C(=O)CNC(=O)OCC4=CC=CC=C4)Cl

>  <Isomeric SMILES>
CC1=NC2=C(C=CC=C2S1)OCC3=C(C=CC(=C3Cl)N(C)C(=O)CNC(=O)OCC4=CC=CC=C4)Cl

>  <InChI Std. ID>
InChI=1S/C26H23Cl2N3O4S/c1-16-30-25-21(9-6-10-22(25)36-16)34-15-18-19(27)11-12-20(24(18)28)31(2)23(32)13-29-26(33)35-14-17-7-4-3-5-8-17/h3-12H,13-15H2,1-2H3,(H,29,33)

>  <InChI Key>
BVOSSPZCIPMSJY-UHFFFAOYSA-N

