
 CHEMBL2261732

 34 36  0  0  0  0  0  0  0  0999 V2000
   -2.7564    0.4700   -0.1813 C   0  0  0  0  0
   -1.6281    1.4297    0.1816 C   0  0  0  0  0
   -0.2814    0.7657    0.0885 C   0  0  0  0  0
   -0.0915   -0.5661    0.1414 C   0  0  0  0  0
    1.2508   -1.1063    0.0080 C   0  0  0  0  0
    2.3142   -0.2983   -0.1564 C   0  0  0  0  0
    2.1120    1.1662   -0.2108 C   0  0  0  0  0
    3.0188    1.9761   -0.3483 O   0  0  0  0  0
    0.8071    1.5952   -0.0824 N   0  0  0  0  0
    3.8912   -0.9641   -0.3582 S   0  0  0  0  0
    3.8494   -2.4030   -0.1411 O   0  0  0  0  0
    4.4943   -0.4625   -1.5800 O   0  0  0  0  0
    4.8143   -0.3011    1.0173 C   0  0  0  0  0
    4.7922   -0.9724    2.2451 C   0  0  0  0  0
    5.5411   -0.4763    3.3126 C   0  0  0  0  0
    6.3111    0.6766    3.1502 C   0  0  0  0  0
    6.3452    1.3312    1.9180 C   0  0  0  0  0
    5.6060    0.8373    0.8435 C   0  0  0  0  0
   -1.2642   -1.4702    0.3661 C   0  0  0  0  0
   -1.1056   -2.6868    0.4542 O   0  0  0  0  0
   -2.6262   -0.8425    0.5743 C   0  0  0  0  0
   -3.7248    0.9343    0.0359 H   0  0  0  0  0
   -2.7309    0.2733   -1.2612 H   0  0  0  0  0
   -1.7690    1.8090    1.2011 H   0  0  0  0  0
   -1.6753    2.2920   -0.4946 H   0  0  0  0  0
    1.3541   -2.1900    0.0332 H   0  0  0  0  0
    0.6824    2.6014   -0.1281 H   0  0  0  0  0
    4.2124   -1.8836    2.3752 H   0  0  0  0  0
    5.5343   -0.9933    4.2692 H   0  0  0  0  0
    6.8953    1.0608    3.9831 H   0  0  0  0  0
    6.9518    2.2249    1.7923 H   0  0  0  0  0
    5.6423    1.3506   -0.1158 H   0  0  0  0  0
   -3.3895   -1.5414    0.2153 H   0  0  0  0  0
   -2.7724   -0.6914    1.6495 H   0  0  0  0  0
  1 21  1  0  0  0
  1  2  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  2  3  1  0  0  0
  2 24  1  0  0  0
  2 25  1  0  0  0
  3  4  2  0  0  0
  3  9  1  0  0  0
  4 19  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5 26  1  0  0  0
  6  7  1  0  0  0
  6 10  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 27  1  0  0  0
 10 13  1  0  0  0
 10 12  2  0  0  0
 10 11  2  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 28  1  0  0  0
 15 16  2  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 17 18  2  0  0  0
 17 31  1  0  0  0
 18 32  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 33  1  0  0  0
 21 34  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2261732

>  <PubChem CID>
76319385

>  <Formula>
C15H13NO4S

>  <Molecular Weight>
303.332000

>  <IUPAC Name>
3-(benzenesulfonyl)-1,6,7,8-tetrahydroquinoline-2,5-dione

>  <XlogP>
1.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1CC2=C(C=C(C(=O)N2)S(=O)(=O)C3=CC=CC=C3)C(=O)C1

>  <Isomeric SMILES>
C1CC2=C(C=C(C(=O)N2)S(=O)(=O)C3=CC=CC=C3)C(=O)C1

>  <InChI Std. ID>
InChI=1S/C15H13NO4S/c17-13-8-4-7-12-11(13)9-14(15(18)16-12)21(19,20)10-5-2-1-3-6-10/h1-3,5-6,9H,4,7-8H2,(H,16,18)

>  <InChI Key>
CNLMEPWFEOGZQB-UHFFFAOYSA-N

