
 BDBM50353641

 50 52  0  0  0  0  0  0  0  0999 V2000
    1.0058    0.0404   -2.8666 C   0  0  0  0  0
    1.9251    0.9956   -3.6219 C   0  0  0  0  0
    2.6871    1.7574   -2.5650 C   0  0  0  0  0
    3.5350    2.6065   -2.8262 O   0  0  0  0  0
    2.2493    1.3907   -1.1663 C   0  0  0  0  0
    1.1253    0.4218   -1.4151 C   0  0  0  0  0
    0.4175   -0.0442   -0.5308 O   0  0  0  0  0
    3.3357    0.7987   -0.2640 C   0  0  0  0  0
    3.9149   -0.5743   -0.6683 C   0  0  0  0  0
    4.6853   -0.6241   -1.9655 C   0  0  0  0  0
    5.5504    0.4119   -2.3425 C   0  0  0  0  0
    6.1835    0.4181   -3.5931 C   0  0  0  0  0
    6.0363   -0.6936   -4.4278 C   0  0  0  0  0
    5.2407   -1.7687   -4.0330 C   0  0  0  0  0
    4.5636   -1.7321   -2.8131 C   0  0  0  0  0
    6.9943    1.6239   -4.0110 C   0  0  0  0  0
    6.5461    2.2667   -5.3295 C   0  0  0  0  0
    5.1853    2.7927   -5.2372 N   0  0  0  0  0
    4.4486    3.4745   -6.5681 S   0  0  0  0  0
    4.7205    2.6277   -7.7099 O   0  0  0  0  0
    3.1007    3.8329   -6.1880 O   0  0  0  0  0
    5.3645    4.9867   -6.7700 C   0  0  0  0  0
    6.0757    5.2274   -7.9502 C   0  0  0  0  0
    6.8153    6.4060   -8.0778 C   0  0  0  0  0
    6.8385    7.3291   -7.0308 C   0  0  0  0  0
    6.1214    7.0907   -5.8570 C   0  0  0  0  0
    5.3768    5.9166   -5.7243 C   0  0  0  0  0
    7.7626    8.7720   -7.1865 Cl  0  0  0  0  0
   -0.0305    0.1386   -3.1998 H   0  0  0  0  0
    1.3352   -0.9962   -2.9848 H   0  0  0  0  0
    1.3438    1.7007   -4.2223 H   0  0  0  0  0
    2.6180    0.4483   -4.2663 H   0  0  0  0  0
    1.8194    2.2929   -0.7158 H   0  0  0  0  0
    2.9013    0.6707    0.7371 H   0  0  0  0  0
    4.1445    1.5281   -0.1433 H   0  0  0  0  0
    3.0971   -1.3054   -0.7006 H   0  0  0  0  0
    4.5914   -0.9145    0.1262 H   0  0  0  0  0
    5.6955    1.2644   -1.6818 H   0  0  0  0  0
    6.5340   -0.7327   -5.3939 H   0  0  0  0  0
    5.1383   -2.6322   -4.6860 H   0  0  0  0  0
    3.9370   -2.5771   -2.5346 H   0  0  0  0  0
    8.0443    1.3182   -4.0921 H   0  0  0  0  0
    6.9551    2.3875   -3.2227 H   0  0  0  0  0
    6.6099    1.5430   -6.1482 H   0  0  0  0  0
    7.2310    3.0906   -5.5577 H   0  0  0  0  0
    4.6447    2.7499   -4.3628 H   0  0  0  0  0
    6.0609    4.5093   -8.7674 H   0  0  0  0  0
    7.3709    6.5985   -8.9926 H   0  0  0  0  0
    6.1389    7.8138   -5.0451 H   0  0  0  0  0
    4.8153    5.7279   -4.8115 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  2 31  1  0  0  0
  2 32  1  0  0  0
  3  5  1  0  0  0
  3  4  2  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  5 33  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
  8 34  1  0  0  0
  8 35  1  0  0  0
  9 10  1  0  0  0
  9 36  1  0  0  0
  9 37  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 38  1  0  0  0
 12 13  2  0  0  0
 12 16  1  0  0  0
 13 14  1  0  0  0
 13 39  1  0  0  0
 14 15  2  0  0  0
 14 40  1  0  0  0
 15 41  1  0  0  0
 16 17  1  0  0  0
 16 42  1  0  0  0
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 17 18  1  0  0  0
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 17 45  1  0  0  0
 18 19  1  0  0  0
 18 46  1  0  0  0
 19 22  1  0  0  0
 19 21  2  0  0  0
 19 20  2  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 47  1  0  0  0
 24 25  2  0  0  0
 24 48  1  0  0  0
 25 26  1  0  0  0
 25 28  1  0  0  0
 26 27  2  0  0  0
 26 49  1  0  0  0
 27 50  1  0  0  0
M  END

>  <Chemical Name>
BDBM50353641

>  <PubChem CID>
91930814

>  <Formula>
C21H22ClNO4S

>  <Molecular Weight>
419.920000

>  <IUPAC Name>
4-chloro-N-[2-[3-[2-(2,5-dioxocyclopentyl)ethyl]phenyl]ethyl]benzenesulfonamide

>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CC(=O)C(C1=O)CCC2=CC(=CC=C2)CCNS(=O)(=O)C3=CC=C(C=C3)Cl

>  <Isomeric SMILES>
C1CC(=O)C(C1=O)CCC2=CC(=CC=C2)CCNS(=O)(=O)C3=CC=C(C=C3)Cl

>  <InChI Std. ID>
InChI=1S/C21H22ClNO4S/c22-17-5-7-18(8-6-17)28(26,27)23-13-12-16-3-1-2-15(14-16)4-9-19-20(24)10-11-21(19)25/h1-3,5-8,14,19,23H,4,9-13H2

>  <InChI Key>
GRGPPHHXOUMYBF-UHFFFAOYSA-N

