
 CHEMBL337696

 54 55  0  0  0  0  0  0  0  0999 V2000
    3.6713   -2.0293   -1.2161 C   0  0  0  0  0
    2.8485   -0.4541   -1.0630 S   0  0  0  0  0
    3.3941    0.4548   -2.0438 O   0  0  0  0  0
    1.4203   -0.7193   -1.0200 O   0  0  0  0  0
    3.2840    0.0338    0.4886 N   0  0  0  0  0
    4.6357    0.4295    0.7098 C   0  0  0  0  0
    5.0590    1.7010    0.3308 C   0  0  0  0  0
    6.3947    2.0713    0.4983 C   0  0  0  0  0
    7.3271    1.1516    0.9856 C   0  0  0  0  0
    8.7774    1.5238    1.1033 C   0  0  0  0  0
    9.0877    2.7535    0.2596 C   0  0  0  0  0
    8.0205    3.8142    0.5190 C   0  0  0  0  0
    6.7142    3.3461    0.1212 O   0  0  0  0  0
    8.2668    5.1117   -0.2820 C   0  0  0  0  0
    9.5464    5.7744    0.0002 N   0  0  0  0  0
    9.6598    6.9952   -0.8085 C   0  0  0  0  0
   10.9682    7.7155   -0.5841 C   0  0  0  0  0
   12.1889    7.0839   -0.8621 C   0  0  0  0  0
   13.3953    7.7732   -0.7214 C   0  0  0  0  0
   13.3944    9.1024   -0.3017 C   0  0  0  0  0
   12.1893    9.7404   -0.0171 C   0  0  0  0  0
   10.9821    9.0521   -0.1574 C   0  0  0  0  0
    6.8905   -0.1220    1.3761 C   0  0  0  0  0
    5.5466   -0.4813    1.2430 C   0  0  0  0  0
   -1.4441    0.4802    0.0489 C   0  0  0  0  0
   -1.2887   -0.4668    0.7958 O   0  0  0  0  0
   -2.4093    1.6523    0.3311 C   0  0  0  0  0
   -3.4224    1.8976   -0.2938 O   0  0  0  0  0
   -1.9880    2.4061    1.3587 O   0  0  0  0  0
   -0.7643    0.6750   -1.0857 O   0  0  0  0  0
    4.7502   -1.8715   -1.2617 H   0  0  0  0  0
    3.3307   -2.4989   -2.1410 H   0  0  0  0  0
    3.3978   -2.6551   -0.3652 H   0  0  0  0  0
    2.8379   -0.5119    1.2252 H   0  0  0  0  0
    4.3529    2.4112   -0.0924 H   0  0  0  0  0
    9.0032    1.7262    2.1571 H   0  0  0  0  0
    9.4112    0.6923    0.7750 H   0  0  0  0  0
   10.0922    3.1183    0.5000 H   0  0  0  0  0
    9.0792    2.4736   -0.8027 H   0  0  0  0  0
    7.9805    4.0638    1.5891 H   0  0  0  0  0
    7.4385    5.8003   -0.0724 H   0  0  0  0  0
    8.2010    4.8741   -1.3518 H   0  0  0  0  0
    9.5944    6.0383    0.9839 H   0  0  0  0  0
    8.8263    7.6688   -0.5739 H   0  0  0  0  0
    9.5904    6.7547   -1.8772 H   0  0  0  0  0
   12.1989    6.0495   -1.1994 H   0  0  0  0  0
   14.3341    7.2747   -0.9469 H   0  0  0  0  0
   14.3327    9.6410   -0.2004 H   0  0  0  0  0
   12.1880   10.7785    0.3058 H   0  0  0  0  0
   10.0516    9.5724    0.0561 H   0  0  0  0  0
    7.6002   -0.8443    1.7734 H   0  0  0  0  0
    5.2322   -1.4767    1.5421 H   0  0  0  0  0
   -2.6572    3.1165    1.4257 H   0  0  0  0  0
   -0.0710   -0.0337   -1.1081 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  5  1  0  0  0
  2  4  2  0  0  0
  2  3  2  0  0  0
  5  6  1  0  0  0
  5 34  1  0  0  0
  6  7  2  0  0  0
  6 24  1  0  0  0
  7  8  1  0  0  0
  7 35  1  0  0  0
  8 13  1  0  0  0
  8  9  2  0  0  0
  9 23  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 36  1  0  0  0
 10 37  1  0  0  0
 11 12  1  0  0  0
 11 38  1  0  0  0
 11 39  1  0  0  0
 12 13  1  0  0  0
 12 14  1  0  0  0
 12 40  1  0  0  0
 14 15  1  0  0  0
 14 41  1  0  0  0
 14 42  1  0  0  0
 15 16  1  0  0  0
 15 43  1  0  0  0
 16 17  1  0  0  0
 16 44  1  0  0  0
 16 45  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 46  1  0  0  0
 19 20  2  0  0  0
 19 47  1  0  0  0
 20 21  1  0  0  0
 20 48  1  0  0  0
 21 22  2  0  0  0
 21 49  1  0  0  0
 22 50  1  0  0  0
 23 24  2  0  0  0
 23 51  1  0  0  0
 24 52  1  0  0  0
 25 30  1  0  0  0
 25 27  1  0  0  0
 25 26  2  0  0  0
 27 29  1  0  0  0
 27 28  2  0  0  0
 29 53  1  0  0  0
 30 54  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL337696

>  <PubChem CID>
44356275

>  <Formula>
C20H24N2O7S

>  <Molecular Weight>
436.479000

>  <IUPAC Name>
N-[2-[(benzylamino)methyl]-3,4-dihydro-2H-chromen-7-yl]methanesulfonamide;oxalic acid

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CS(=O)(=O)NC1=CC2=C(CCC(O2)CNCC3=CC=CC=C3)C=C1.C(=O)(C(=O)O)O

>  <Isomeric SMILES>
CS(=O)(=O)NC1=CC2=C(CCC(O2)CNCC3=CC=CC=C3)C=C1.C(=O)(C(=O)O)O

>  <InChI Std. ID>
InChI=1S/C18H22N2O3S.C2H2O4/c1-24(21,22)20-16-9-7-15-8-10-17(23-18(15)11-16)13-19-12-14-5-3-2-4-6-14;3-1(4)2(5)6/h2-7,9,11,17,19-20H,8,10,12-13H2,1H3;(H,3,4)(H,5,6)

>  <InChI Key>
ADBHAOWZUBHQLG-UHFFFAOYSA-N

