
 BDBM50353639

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    8.2271    2.2530    0.9240 C   0  0  0  0  0
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    5.8149    2.2963    0.9072 O   0  0  0  0  0
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    5.9312   -2.0755    1.1063 C   0  0  0  0  0
    6.8456   -3.0465    0.6718 C   0  0  0  0  0
    6.7364   -4.3811    1.0891 C   0  0  0  0  0
    5.6876   -4.7440    1.9411 C   0  0  0  0  0
    4.7691   -3.7877    2.3728 C   0  0  0  0  0
    4.8941   -2.4591    1.9649 C   0  0  0  0  0
    7.7645   -5.4003    0.6637 C   0  0  0  0  0
    8.9309   -5.4583    1.6536 C   0  0  0  0  0
    9.9175   -6.4535    1.2072 N   0  0  0  0  0
   11.2106   -6.7840    2.2351 S   0  0  0  0  0
   12.2426   -7.3609    1.4000 O   0  0  0  0  0
   11.4576   -5.6193    3.0540 O   0  0  0  0  0
   10.5556   -8.0780    3.2601 C   0  0  0  0  0
    9.9729   -7.7563    4.4908 C   0  0  0  0  0
    9.4979   -8.7782    5.3161 C   0  0  0  0  0
    9.6205  -10.1091    4.9140 C   0  0  0  0  0
   10.2163  -10.4304    3.6934 C   0  0  0  0  0
   10.6903   -9.4126    2.8621 C   0  0  0  0  0
    9.0398  -11.3651    5.9364 Cl  0  0  0  0  0
    7.7441    4.3249    1.3026 H   0  0  0  0  0
    9.4499    3.9176    1.5611 H   0  0  0  0  0
    8.2323    3.4284    2.7472 H   0  0  0  0  0
    8.4032    2.3646   -0.1506 H   0  0  0  0  0
    8.6639   -0.8250    0.8733 H   0  0  0  0  0
    8.6314   -0.5478    2.6394 H   0  0  0  0  0
    6.4609    0.2202    2.6196 H   0  0  0  0  0
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    3.9519   -4.0789    3.0283 H   0  0  0  0  0
    4.1655   -1.7287    2.3113 H   0  0  0  0  0
    8.1329   -5.1526   -0.3406 H   0  0  0  0  0
    7.2934   -6.3870    0.5694 H   0  0  0  0  0
    8.5608   -5.7220    2.6502 H   0  0  0  0  0
    9.4126   -4.4753    1.7108 H   0  0  0  0  0
   10.2279   -6.4148    0.2360 H   0  0  0  0  0
    9.8928   -6.7208    4.8143 H   0  0  0  0  0
    9.0437   -8.5325    6.2729 H   0  0  0  0  0
   10.3213  -11.4689    3.3890 H   0  0  0  0  0
   11.1666   -9.6660    1.9172 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  7  1  0  0  0
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  3  5  1  0  0  0
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  9 10  1  0  0  0
  9 36  1  0  0  0
  9 37  1  0  0  0
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M  END

>  <Chemical Name>
BDBM50353639

>  <PubChem CID>
91930813

>  <Formula>
C21H22ClNO4S

>  <Molecular Weight>
419.920000

>  <IUPAC Name>
4-chloro-N-[2-[3-[(3-methyl-2,4-dioxocyclopentyl)methyl]phenyl]ethyl]benzenesulfonamide

>  <XlogP>
3.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1C(=O)CC(C1=O)CC2=CC(=CC=C2)CCNS(=O)(=O)C3=CC=C(C=C3)Cl

>  <Isomeric SMILES>
CC1C(=O)CC(C1=O)CC2=CC(=CC=C2)CCNS(=O)(=O)C3=CC=C(C=C3)Cl

>  <InChI Std. ID>
InChI=1S/C21H22ClNO4S/c1-14-20(24)13-17(21(14)25)12-16-4-2-3-15(11-16)9-10-23-28(26,27)19-7-5-18(22)6-8-19/h2-8,11,14,17,23H,9-10,12-13H2,1H3

>  <InChI Key>
FLDMZMMLFJFITM-UHFFFAOYSA-N

