
 CHEMBL1829807

 62 64  0  0  0  0  0  0  0  0999 V2000
    1.6568    0.6461    0.5169 C   0  0  0  0  0
    3.0285    1.0009    0.0989 C   0  0  0  0  0
    4.2142    0.7872    0.6789 C   0  0  0  0  0
    5.3925    1.2695   -0.1109 C   0  0  0  0  0
    4.8140    1.6007   -1.4920 C   0  0  0  0  0
    3.3368    1.6374   -1.1945 C   0  0  0  0  0
    2.4821    2.0644   -1.9559 O   0  0  0  0  0
    5.0466    0.5203   -2.5568 C   0  0  0  0  0
    6.4976    0.1886   -2.8085 C   0  0  0  0  0
    7.4005    1.1694   -3.2383 C   0  0  0  0  0
    8.7513    0.8560   -3.4543 C   0  0  0  0  0
    9.1828   -0.4644   -3.2690 C   0  0  0  0  0
    8.2900   -1.4467   -2.8474 C   0  0  0  0  0
    6.9552   -1.1218   -2.6165 C   0  0  0  0  0
    9.7320    1.9360   -3.8546 C   0  0  0  0  0
   10.8584    2.1306   -2.8304 C   0  0  0  0  0
   10.2988    2.5452   -1.5316 N   0  0  0  0  0
   11.3685    2.8079   -0.2611 S   0  0  0  0  0
   10.5641    2.9419    0.9328 O   0  0  0  0  0
   12.4302    1.8316   -0.3655 O   0  0  0  0  0
   12.0155    4.4096   -0.6537 C   0  0  0  0  0
   13.3889    4.5744   -0.8640 C   0  0  0  0  0
   13.8785    5.8296   -1.2275 C   0  0  0  0  0
   12.9990    6.9031   -1.3769 C   0  0  0  0  0
   11.6305    6.7382   -1.1557 C   0  0  0  0  0
   11.1326    5.4868   -0.7891 C   0  0  0  0  0
   13.6055    8.4424   -1.8478 Cl  0  0  0  0  0
    4.3478    0.1229    1.8719 O   0  0  0  0  0
    5.5212    0.4300    2.6314 C   0  0  0  0  0
    5.5040   -0.3935    3.9262 C   0  0  0  0  0
    5.5246   -1.8951    3.6266 C   0  0  0  0  0
    6.6875   -0.0155    4.8144 C   0  0  0  0  0
    1.6585    0.0090    1.4066 H   0  0  0  0  0
    1.1440    0.0972   -0.2801 H   0  0  0  0  0
    1.0782    1.5467    0.7429 H   0  0  0  0  0
    5.8021    2.1747    0.3515 H   0  0  0  0  0
    6.1875    0.5219   -0.1595 H   0  0  0  0  0
    5.1579    2.5865   -1.8233 H   0  0  0  0  0
    4.5998    0.8397   -3.5078 H   0  0  0  0  0
    4.5054   -0.3955   -2.2808 H   0  0  0  0  0
    7.0510    2.1873   -3.4014 H   0  0  0  0  0
   10.2203   -0.7402   -3.4433 H   0  0  0  0  0
    8.6349   -2.4662   -2.6967 H   0  0  0  0  0
    6.2742   -1.9029   -2.2845 H   0  0  0  0  0
    9.2031    2.8877   -3.9933 H   0  0  0  0  0
   10.1609    1.6728   -4.8292 H   0  0  0  0  0
   11.5417    2.9034   -3.1966 H   0  0  0  0  0
   11.4227    1.2001   -2.7101 H   0  0  0  0  0
    9.4655    2.0488   -1.2101 H   0  0  0  0  0
   14.0748    3.7377   -0.7541 H   0  0  0  0  0
   14.9449    5.9636   -1.3977 H   0  0  0  0  0
   10.9486    7.5769   -1.2715 H   0  0  0  0  0
   10.0676    5.3511   -0.6205 H   0  0  0  0  0
    5.5246    1.5008    2.8699 H   0  0  0  0  0
    6.4244    0.1865    2.0599 H   0  0  0  0  0
    4.5734   -0.1781    4.4661 H   0  0  0  0  0
    6.4222   -2.1743    3.0639 H   0  0  0  0  0
    4.6507   -2.1939    3.0390 H   0  0  0  0  0
    5.5130   -2.4760    4.5548 H   0  0  0  0  0
    7.6409   -0.2269    4.3178 H   0  0  0  0  0
    6.6641   -0.5774    5.7540 H   0  0  0  0  0
    6.6637    1.0509    5.0617 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  3  2  0  0  0
  2  6  1  0  0  0
  3  4  1  0  0  0
  3 28  1  0  0  0
  4  5  1  0  0  0
  4 36  1  0  0  0
  4 37  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  5 38  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
  8 39  1  0  0  0
  8 40  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 41  1  0  0  0
 11 12  2  0  0  0
 11 15  1  0  0  0
 12 13  1  0  0  0
 12 42  1  0  0  0
 13 14  2  0  0  0
 13 43  1  0  0  0
 14 44  1  0  0  0
 15 16  1  0  0  0
 15 45  1  0  0  0
 15 46  1  0  0  0
 16 17  1  0  0  0
 16 47  1  0  0  0
 16 48  1  0  0  0
 17 18  1  0  0  0
 17 49  1  0  0  0
 18 21  1  0  0  0
 18 20  2  0  0  0
 18 19  2  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 50  1  0  0  0
 23 24  2  0  0  0
 23 51  1  0  0  0
 24 25  1  0  0  0
 24 27  1  0  0  0
 25 26  2  0  0  0
 25 52  1  0  0  0
 26 53  1  0  0  0
 28 29  1  0  0  0
 29 30  1  0  0  0
 29 54  1  0  0  0
 29 55  1  0  0  0
 30 32  1  0  0  0
 30 31  1  0  0  0
 30 56  1  0  0  0
 31 57  1  0  0  0
 31 58  1  0  0  0
 31 59  1  0  0  0
 32 60  1  0  0  0
 32 61  1  0  0  0
 32 62  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1829807

>  <PubChem CID>
54757768

>  <Formula>
C25H30ClNO4S

>  <Molecular Weight>
476.028000

>  <IUPAC Name>
4-chloro-N-[2-[3-[[3-methyl-4-(2-methylpropoxy)-2-oxocyclopent-3-en-1-yl]methyl]phenyl]ethyl]benzenesulfonamide

>  <XlogP>
5.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=C(CC(C1=O)CC2=CC(=CC=C2)CCNS(=O)(=O)C3=CC=C(C=C3)Cl)OCC(C)C

>  <Isomeric SMILES>
CC1=C(CC(C1=O)CC2=CC(=CC=C2)CCNS(=O)(=O)C3=CC=C(C=C3)Cl)OCC(C)C

>  <InChI Std. ID>
InChI=1S/C25H30ClNO4S/c1-17(2)16-31-24-15-21(25(28)18(24)3)14-20-6-4-5-19(13-20)11-12-27-32(29,30)23-9-7-22(26)8-10-23/h4-10,13,17,21,27H,11-12,14-16H2,1-3H3

>  <InChI Key>
YIMKNSSVHMXTKI-UHFFFAOYSA-N

