
 CHEMBL2348502

 52 54  0  0  0  0  0  0  0  0999 V2000
    2.8006   -0.9174   -2.7250 C   0  0  0  0  0
    3.9303   -0.7078   -1.8248 N   0  0  0  0  0
    5.2022   -0.7146   -2.5597 C   0  0  0  0  0
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    5.5626   -3.4280   -1.6070 O   0  0  0  0  0
    5.7925   -4.6520   -1.0509 C   0  0  0  0  0
    6.3005   -5.6287   -1.9179 C   0  0  0  0  0
    6.5179   -6.9270   -1.4696 C   0  0  0  0  0
    6.2272   -7.2669   -0.1479 C   0  0  0  0  0
    5.7419   -6.3096    0.7571 C   0  0  0  0  0
    5.5014   -5.0023    0.2751 C   0  0  0  0  0
    5.3463   -6.6490    2.1865 C   0  0  0  0  0
    6.4124   -7.8825    2.9316 S   0  0  0  0  0
    6.1457   -9.1937    2.3677 O   0  0  0  0  0
    7.7687   -7.3520    2.9113 O   0  0  0  0  0
    5.9463   -7.9916    4.6517 C   0  0  0  0  0
    4.6928   -8.4396    5.0708 C   0  0  0  0  0
    4.4410   -8.5634    6.4415 C   0  0  0  0  0
    5.4316   -8.2945    7.3946 C   0  0  0  0  0
    6.6971   -7.8523    6.9808 C   0  0  0  0  0
    6.9400   -7.7035    5.6095 C   0  0  0  0  0
    7.6175   -7.5573    7.9484 O   0  0  0  0  0
    8.9577   -7.3017    7.5446 C   0  0  0  0  0
    5.0039   -8.4697    8.6854 O   0  0  0  0  0
    5.9640   -8.9798    9.6056 C   0  0  0  0  0
    3.2686   -8.9451    3.9257 Br  0  0  0  0  0
    6.6663   -5.2694   -3.5710 Cl  0  0  0  0  0
    2.8453   -1.8920   -3.2260 H   0  0  0  0  0
    2.7719   -0.1390   -3.4940 H   0  0  0  0  0
    1.8567   -0.8587   -2.1725 H   0  0  0  0  0
    5.4375    0.2755   -2.9622 H   0  0  0  0  0
    5.1947   -1.4325   -3.3904 H   0  0  0  0  0
    7.1437   -1.4945   -1.9777 H   0  0  0  0  0
    6.4373   -0.3226   -0.8309 H   0  0  0  0  0
    5.8862   -2.4013    0.2154 H   0  0  0  0  0
    3.3093   -2.5790   -0.9415 H   0  0  0  0  0
    3.7914   -1.2847    0.1736 H   0  0  0  0  0
    6.9051   -7.6857   -2.1449 H   0  0  0  0  0
    6.3888   -8.3039    0.1392 H   0  0  0  0  0
    5.0542   -4.2733    0.9454 H   0  0  0  0  0
    4.3161   -7.0031    2.1822 H   0  0  0  0  0
    5.4268   -5.7569    2.8186 H   0  0  0  0  0
    3.4675   -8.9038    6.7929 H   0  0  0  0  0
    7.9157   -7.3731    5.2631 H   0  0  0  0  0
    9.5646   -7.1991    8.4490 H   0  0  0  0  0
    9.0247   -6.3603    6.9901 H   0  0  0  0  0
    9.3659   -8.1361    6.9640 H   0  0  0  0  0
    6.5456   -8.1646   10.0452 H   0  0  0  0  0
    6.6126   -9.7379    9.1539 H   0  0  0  0  0
    5.4148   -9.4613   10.4212 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  6  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 33  1  0  0  0
  3 34  1  0  0  0
  4  5  1  0  0  0
  4 35  1  0  0  0
  4 36  1  0  0  0
  5  6  1  0  0  0
  5  7  1  0  0  0
  5 37  1  0  0  0
  6 38  1  0  0  0
  6 39  1  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 29  1  0  0  0
 10 11  2  0  0  0
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 15 18  1  0  0  0
 15 17  2  0  0  0
 15 16  2  0  0  0
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 18 23  1  0  0  0
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 20 21  2  0  0  0
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 21 22  1  0  0  0
 21 26  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL2348502

>  <PubChem CID>
71579743

>  <Formula>
C20H23BrClNO5S

>  <Molecular Weight>
504.820000

>  <IUPAC Name>
(3R)-3-[5-[(2-bromo-4,5-dimethoxyphenyl)sulfonylmethyl]-2-chlorophenoxy]-1-methylpyrrolidine

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CN1CCC(C1)OC2=C(C=CC(=C2)CS(=O)(=O)C3=C(C=C(C(=C3)OC)OC)Br)Cl

>  <Isomeric SMILES>
CN1CC[C@H](C1)OC2=C(C=CC(=C2)CS(=O)(=O)C3=C(C=C(C(=C3)OC)OC)Br)Cl

>  <InChI Std. ID>
InChI=1S/C20H23BrClNO5S/c1-23-7-6-14(11-23)28-17-8-13(4-5-16(17)22)12-29(24,25)20-10-19(27-3)18(26-2)9-15(20)21/h4-5,8-10,14H,6-7,11-12H2,1-3H3/t14-/m1/s1

>  <InChI Key>
SDTZEZIBBCCXPG-CQSZACIVSA-N

