
 SCHEMBL14321925

 47 49  0  0  0  0  0  0  0  0999 V2000
    3.3434   -4.5137    1.9619 C   0  0  0  0  0
    3.8860   -5.6128    1.0576 C   0  0  0  0  0
    3.9135   -4.9576   -0.2949 C   0  0  0  0  0
    4.2864   -5.5067   -1.3213 O   0  0  0  0  0
    3.4074   -3.5760   -0.2458 C   0  0  0  0  0
    3.0774   -3.3748    1.0328 C   0  0  0  0  0
    2.5271   -2.2138    1.5088 O   0  0  0  0  0
    3.2554   -2.7151   -1.4435 C   0  0  0  0  0
    4.4930   -1.9077   -1.7585 C   0  0  0  0  0
    4.6510   -0.6204   -1.2242 C   0  0  0  0  0
    5.7899    0.1457   -1.5120 C   0  0  0  0  0
    6.7876   -0.3979   -2.3296 C   0  0  0  0  0
    6.6467   -1.6841   -2.8511 C   0  0  0  0  0
    5.5074   -2.4369   -2.5655 C   0  0  0  0  0
    5.9497    1.5179   -0.9091 C   0  0  0  0  0
    6.7925    1.4741    0.3666 C   0  0  0  0  0
    6.7181    2.7725    1.0570 N   0  0  0  0  0
    7.6220    2.9603    2.4665 S   0  0  0  0  0
    8.9406    2.4257    2.2094 O   0  0  0  0  0
    7.4239    4.3236    2.9075 O   0  0  0  0  0
    6.7812    1.8954    3.6082 C   0  0  0  0  0
    5.4255    2.1098    3.8771 C   0  0  0  0  0
    4.7488    1.2311    4.7251 C   0  0  0  0  0
    5.4295    0.1546    5.2980 C   0  0  0  0  0
    6.7865   -0.0474    5.0401 C   0  0  0  0  0
    7.4683    0.8256    4.1909 C   0  0  0  0  0
    4.5842   -0.9434    6.3173 Cl  0  0  0  0  0
    4.0764   -4.2353    2.7262 H   0  0  0  0  0
    2.4268   -4.8377    2.4659 H   0  0  0  0  0
    3.2172   -6.4785    1.0370 H   0  0  0  0  0
    4.8935   -5.9178    1.3525 H   0  0  0  0  0
    2.3962   -2.3009    2.4704 H   0  0  0  0  0
    2.4077   -2.0306   -1.3075 H   0  0  0  0  0
    2.9833   -3.3223   -2.3164 H   0  0  0  0  0
    3.8744   -0.2153   -0.5764 H   0  0  0  0  0
    7.6835    0.1729   -2.5631 H   0  0  0  0  0
    7.4270   -2.1040   -3.4810 H   0  0  0  0  0
    5.4144   -3.4420   -2.9742 H   0  0  0  0  0
    4.9601    1.9451   -0.6999 H   0  0  0  0  0
    6.4115    2.1922   -1.6418 H   0  0  0  0  0
    7.8316    1.2399    0.1123 H   0  0  0  0  0
    6.4155    0.6924    1.0355 H   0  0  0  0  0
    6.7557    3.6181    0.4876 H   0  0  0  0  0
    4.8978    2.9449    3.4217 H   0  0  0  0  0
    3.6929    1.3870    4.9312 H   0  0  0  0  0
    7.3159   -0.8835    5.4902 H   0  0  0  0  0
    8.5238    0.6612    3.9833 H   0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  2 30  1  0  0  0
  2 31  1  0  0  0
  3  5  1  0  0  0
  3  4  2  0  0  0
  5  6  2  0  0  0
  5  8  1  0  0  0
  6  7  1  0  0  0
  7 32  1  0  0  0
  8  9  1  0  0  0
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  9 10  2  0  0  0
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M  END

>  <Chemical Name>
SCHEMBL14321925

>  <PubChem CID>
54757867

>  <Formula>
C20H20ClNO4S

>  <Molecular Weight>
405.893000

>  <IUPAC Name>
4-chloro-N-[2-[3-[(2-hydroxy-5-oxocyclopenten-1-yl)methyl]phenyl]ethyl]benzenesulfonamide

>  <XlogP>
3.4

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CC(=O)C(=C1O)CC2=CC(=CC=C2)CCNS(=O)(=O)C3=CC=C(C=C3)Cl

>  <Isomeric SMILES>
C1CC(=O)C(=C1O)CC2=CC(=CC=C2)CCNS(=O)(=O)C3=CC=C(C=C3)Cl

>  <InChI Std. ID>
InChI=1S/C20H20ClNO4S/c21-16-4-6-17(7-5-16)27(25,26)22-11-10-14-2-1-3-15(12-14)13-18-19(23)8-9-20(18)24/h1-7,12,22-23H,8-11,13H2

>  <InChI Key>
QJEPDBPQVGLPQR-UHFFFAOYSA-N

