
 CHEMBL54266

 70 71  0  0  0  0  0  0  0  0999 V2000
    5.0198   -1.1237    0.8327 C   0  0  0  0  0
    3.9630   -0.4679   -0.0429 C   0  0  0  0  0
    4.0491    1.0682   -0.0615 C   0  0  0  0  0
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    6.4358    5.2683   -1.0660 O   0  0  0  0  0
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    0.2088    2.5913    0.5652 C   0  0  0  0  0
    1.2891    2.9019    0.1086 O   0  0  0  0  0
   -0.7596    3.4808    0.8116 O   0  0  0  0  0
    0.1093    1.0066    2.3644 O   0  0  0  0  0
    4.8838   -2.2101    0.8317 H   0  0  0  0  0
    4.9417   -0.7745    1.8669 H   0  0  0  0  0
    6.0314   -0.9140    0.4735 H   0  0  0  0  0
    2.9737   -0.7485    0.3399 H   0  0  0  0  0
    4.0157   -0.8770   -1.0577 H   0  0  0  0  0
    3.8623    1.3875    0.9695 H   0  0  0  0  0
    3.2175    1.4452   -0.6663 H   0  0  0  0  0
    5.8769    0.0428   -1.7728 H   0  0  0  0  0
    6.7331    1.4834   -2.0964 H   0  0  0  0  0
    4.6141    2.4893   -3.1340 H   0  0  0  0  0
    3.7941    0.9578   -2.8446 H   0  0  0  0  0
    5.4876   -0.2246   -4.2450 H   0  0  0  0  0
    6.3211    1.3285   -4.5111 H   0  0  0  0  0
    4.0113    2.0954   -5.4692 H   0  0  0  0  0
    5.6341    2.9926   -8.1062 H   0  0  0  0  0
    7.8983    3.8331   -8.6175 H   0  0  0  0  0
    9.6013    0.1414   -7.1680 H   0  0  0  0  0
    7.3413   -0.7038   -6.6613 H   0  0  0  0  0
   11.0578    1.9779   -7.7483 H   0  0  0  0  0
   10.3948    3.6050   -7.9143 H   0  0  0  0  0
   10.4398    2.5136   -9.3252 H   0  0  0  0  0
    4.4582    3.5230   -1.1176 H   0  0  0  0  0
    5.6555    3.1757    1.6669 H   0  0  0  0  0
    3.9714    3.5242    1.2144 H   0  0  0  0  0
    6.7605    7.7492   -0.6219 H   0  0  0  0  0
    6.0293    8.9978    1.3897 H   0  0  0  0  0
    4.8586    7.8478    3.1987 H   0  0  0  0  0
    3.3604    5.1175    5.0374 H   0  0  0  0  0
    3.0987    6.6232    4.1507 H   0  0  0  0  0
    4.7023    6.2589    4.9017 H   0  0  0  0  0
    6.8426    3.5292   -1.9741 H   0  0  0  0  0
    7.4298    3.6091   -0.3141 H   0  0  0  0  0
   -0.4235    4.3235    0.4389 H   0  0  0  0  0
    0.4897    1.8082    2.7757 H   0  0  0  0  0
  1  2  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  2  3  1  0  0  0
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  2 41  1  0  0  0
  3  4  1  0  0  0
  3 42  1  0  0  0
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  4 19  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL54266

>  <PubChem CID>
44296097

>  <Formula>
C25H34N2O8S

>  <Molecular Weight>
522.613000

>  <IUPAC Name>
N-[3-[(5-methoxy-3,4-dihydro-2H-chromen-3-yl)-propylamino]propyl]-4-methylbenzenesulfonamide;oxalic acid

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CCCN(CCCNS(=O)(=O)C1=CC=C(C=C1)C)C2CC3=C(C=CC=C3OC)OC2.C(=O)(C(=O)O)O

>  <Isomeric SMILES>
CCCN(CCCNS(=O)(=O)C1=CC=C(C=C1)C)C2CC3=C(C=CC=C3OC)OC2.C(=O)(C(=O)O)O

>  <InChI Std. ID>
InChI=1S/C23H32N2O4S.C2H2O4/c1-4-14-25(19-16-21-22(28-3)7-5-8-23(21)29-17-19)15-6-13-24-30(26,27)20-11-9-18(2)10-12-20;3-1(4)2(5)6/h5,7-12,19,24H,4,6,13-17H2,1-3H3;(H,3,4)(H,5,6)

>  <InChI Key>
KHNRCVHBFDIXCK-UHFFFAOYSA-N

