
 CHEMBL1203301

 60 63  0  0  0  0  0  0  0  0999 V2000
    2.0771    1.4862   -2.5999 C   0  0  0  0  0
    2.8933    0.1946   -1.6158 S   0  0  0  0  0
    1.9870   -0.9906   -1.2549 O   0  0  0  0  0
    4.0633   -0.4803   -2.3471 O   0  0  0  0  0
    3.5429    0.7573   -0.0864 N   0  0  0  0  0
    4.8792    1.2219   -0.0559 C   0  0  0  0  0
    5.1820    2.5754   -0.2884 C   0  0  0  0  0
    6.5172    3.0126   -0.2536 C   0  0  0  0  0
    7.5424    2.0802    0.0346 C   0  0  0  0  0
    7.2287    0.7459    0.2830 C   0  0  0  0  0
    5.9078    0.3149    0.2195 C   0  0  0  0  0
    8.8409    2.4625    0.0440 O   0  0  0  0  0
    9.2791    3.6040   -0.6068 C   0  0  0  0  0
    9.2885    3.3406   -2.1366 C   0  0  0  0  0
   10.3050    2.2288   -2.4876 C   0  0  0  0  0
   11.6729    2.5537   -2.0223 N   0  0  0  0  0
   11.6696    2.7745   -0.5565 C   0  0  0  0  0
   10.7193    3.9131   -0.1459 C   0  0  0  0  0
   12.2600    3.6485   -2.8316 C   0  0  0  0  0
   13.6818    4.0397   -2.4040 C   0  0  0  0  0
   14.2017    5.1519   -3.2715 C   0  0  0  0  0
   13.5235    6.3978   -3.3049 C   0  0  0  0  0
   14.0479    7.3925   -4.1116 C   0  0  0  0  0
   13.6060    8.6411   -4.3164 N   0  0  0  0  0
   14.4553    9.1748   -5.1579 O   0  0  0  0  0
   15.4154    8.3523   -5.5093 N   0  0  0  0  0
   15.1648    7.2148   -4.8491 C   0  0  0  0  0
   15.8700    6.0162   -4.8538 C   0  0  0  0  0
   15.3781    4.9682   -4.0501 C   0  0  0  0  0
    8.3391    4.7652   -0.2063 C   0  0  0  0  0
    6.8654    4.4626   -0.5568 C   0  0  0  0  0
    6.6402    4.7265   -1.9183 O   0  0  0  0  0
   -1.3306    4.1375    1.7338 Cl  0  0  0  0  0
    2.6671    2.4259   -2.5386 H   0  0  0  0  0
    1.0571    1.6745   -2.2047 H   0  0  0  0  0
    2.0155    1.1635   -3.6580 H   0  0  0  0  0
    2.8590    1.2868    0.4738 H   0  0  0  0  0
    4.3881    3.2779   -0.5138 H   0  0  0  0  0
    8.0152    0.0366    0.5046 H   0  0  0  0  0
    5.6765   -0.7256    0.4058 H   0  0  0  0  0
    8.2932    3.0109   -2.4969 H   0  0  0  0  0
    9.5245    4.2775   -2.6782 H   0  0  0  0  0
    9.9787    1.2778   -2.0105 H   0  0  0  0  0
   10.2991    2.0468   -3.5844 H   0  0  0  0  0
   12.6905    2.9625   -0.1730 H   0  0  0  0  0
   11.3540    1.8344   -0.0532 H   0  0  0  0  0
   10.7482    4.0261    0.9603 H   0  0  0  0  0
   11.0703    4.8696   -0.5887 H   0  0  0  0  0
   11.6260    4.5510   -2.7951 H   0  0  0  0  0
   12.3060    3.3162   -3.8932 H   0  0  0  0  0
   14.3366    3.1433   -2.4620 H   0  0  0  0  0
   13.6959    4.4255   -1.3655 H   0  0  0  0  0
   12.6281    6.5780   -2.7228 H   0  0  0  0  0
   16.7641    5.8923   -5.4492 H   0  0  0  0  0
   15.9052    4.0226   -4.0279 H   0  0  0  0  0
    8.6527    5.7413   -0.6390 H   0  0  0  0  0
    8.4064    4.8553    0.9018 H   0  0  0  0  0
    6.2562    5.1673    0.0557 H   0  0  0  0  0
    5.6601    4.8152   -2.0441 H   0  0  0  0  0
   -0.8216    3.9451    0.4705 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  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 37  1  0  0  0
  6  7  2  0  0  0
  6 11  1  0  0  0
  7  8  1  0  0  0
  7 38  1  0  0  0
  8 31  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
 10 11  2  0  0  0
 10 39  1  0  0  0
 11 40  1  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 13 18  1  0  0  0
 13 30  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
 15 44  1  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 17 18  1  0  0  0
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 17 46  1  0  0  0
 18 47  1  0  0  0
 18 48  1  0  0  0
 19 20  1  0  0  0
 19 49  1  0  0  0
 19 50  1  0  0  0
 20 21  1  0  0  0
 20 51  1  0  0  0
 20 52  1  0  0  0
 21 29  1  0  0  0
 21 22  2  0  0  0
 22 23  1  0  0  0
 22 53  1  0  0  0
 23 27  1  0  0  0
 23 24  2  0  0  0
 24 25  1  0  0  0
 25 26  1  0  0  0
 26 27  2  0  0  0
 27 28  1  0  0  0
 28 29  2  0  0  0
 28 54  1  0  0  0
 29 55  1  0  0  0
 30 31  1  0  0  0
 30 56  1  0  0  0
 30 57  1  0  0  0
 31 32  1  0  0  0
 31 58  1  0  0  0
 32 59  1  0  0  0
 33 60  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1203301

>  <PubChem CID>
19045531

>  <Formula>
C22H27ClN4O5S

>  <Molecular Weight>
494.991000

>  <IUPAC Name>
N-[1'-[2-(2,1,3-benzoxadiazol-5-yl)ethyl]-4-hydroxyspiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl]methanesulfonamide;hydrochloride

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CS(=O)(=O)NC1=CC2=C(C=C1)OC3(CCN(CC3)CCC4=CC5=NON=C5C=C4)CC2O.Cl

>  <Isomeric SMILES>
CS(=O)(=O)NC1=CC2=C(C=C1)OC3(CCN(CC3)CCC4=CC5=NON=C5C=C4)CC2O.Cl

>  <InChI Std. ID>
InChI=1S/C22H26N4O5S.ClH/c1-32(28,29)25-16-3-5-21-17(13-16)20(27)14-22(30-21)7-10-26(11-8-22)9-6-15-2-4-18-19(12-15)24-31-23-18;/h2-5,12-13,20,25,27H,6-11,14H2,1H3;1H

>  <InChI Key>
DTIIARNOWDUZRT-UHFFFAOYSA-N

