
 CHEMBL1203301

 58 62  0  0  0  0  0  0  0  0999 V2000
    2.0197    3.5157    1.5455 C   0  0  0  0  0
    2.6426    1.8963    1.9431 S   0  0  0  0  0
    3.6817    2.0176    2.9394 O   0  0  0  0  0
    1.5013    1.0280    2.1473 O   0  0  0  0  0
    3.3078    1.4128    0.4590 N   0  0  0  0  0
    4.7003    1.6518    0.2762 C   0  0  0  0  0
    5.1270    2.9111   -0.1414 C   0  0  0  0  0
    6.4959    3.1985   -0.2412 C   0  0  0  0  0
    7.4242    2.2004    0.0660 C   0  0  0  0  0
    6.9935    0.9457    0.4995 C   0  0  0  0  0
    5.6300    0.6697    0.6098 C   0  0  0  0  0
    8.7786    2.3750   -0.0074 O   0  0  0  0  0
    9.2401    3.5048   -0.7798 C   0  0  0  0  0
    9.1860    3.1533   -2.2823 C   0  0  0  0  0
   10.1900    2.0563   -2.6501 C   0  0  0  0  0
   11.5764    2.3798   -2.2805 N   0  0  0  0  0
   11.6460    2.6378   -0.8360 C   0  0  0  0  0
   10.7074    3.7493   -0.3607 C   0  0  0  0  0
   12.1156    3.4622   -3.1214 C   0  0  0  0  0
   13.6354    3.6556   -2.9932 C   0  0  0  0  0
   14.1199    4.7278   -3.9549 C   0  0  0  0  0
   14.5355    4.3448   -5.2522 C   0  0  0  0  0
   14.9160    5.4076   -6.0925 C   0  0  0  0  0
   15.3437    5.3756   -7.3602 N   0  0  0  0  0
   15.5754    6.6953   -7.7122 O   0  0  0  0  0
   15.2933    7.5657   -6.6716 N   0  0  0  0  0
   14.8829    6.7962   -5.6565 C   0  0  0  0  0
   14.4699    7.1702   -4.3657 C   0  0  0  0  0
   14.0898    6.0948   -3.5386 C   0  0  0  0  0
    8.4317    4.7638   -0.4154 C   0  0  0  0  0
    6.9431    4.5693   -0.6582 C   0  0  0  0  0
    6.6461    4.8173   -2.0308 O   0  0  0  0  0
    1.3572    3.4419    0.6811 H   0  0  0  0  0
    2.8569    4.1853    1.3456 H   0  0  0  0  0
    1.4616    3.8811    2.4105 H   0  0  0  0  0
    3.0014    0.4566    0.2651 H   0  0  0  0  0
    4.3984    3.6777   -0.3908 H   0  0  0  0  0
    7.7238    0.1838    0.7606 H   0  0  0  0  0
    5.3103   -0.3019    0.9748 H   0  0  0  0  0
    8.1951    2.7829   -2.5669 H   0  0  0  0  0
    9.3716    4.0500   -2.8854 H   0  0  0  0  0
    9.9029    1.1173   -2.1587 H   0  0  0  0  0
   10.1263    1.8463   -3.7251 H   0  0  0  0  0
   12.6719    2.8673   -0.5293 H   0  0  0  0  0
   11.4001    1.7083   -0.3054 H   0  0  0  0  0
   10.7753    3.8029    0.7338 H   0  0  0  0  0
   11.0577    4.7142   -0.7473 H   0  0  0  0  0
   11.6093    4.4153   -2.9289 H   0  0  0  0  0
   11.9066    3.2178   -4.1721 H   0  0  0  0  0
   14.1590    2.7136   -3.1998 H   0  0  0  0  0
   13.9169    3.9484   -1.9754 H   0  0  0  0  0
   14.5535    3.3158   -5.5887 H   0  0  0  0  0
   14.4409    8.2015   -4.0400 H   0  0  0  0  0
   13.7498    6.3288   -2.5279 H   0  0  0  0  0
    8.8004    5.6345   -0.9713 H   0  0  0  0  0
    8.5739    4.9682    0.6553 H   0  0  0  0  0
    6.3967    5.3210   -0.0760 H   0  0  0  0  0
    6.1459    4.0604   -2.3803 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  5  1  0  0  0
  2  4  2  0  0  0
  2  3  2  0  0  0
  5  6  1  0  0  0
  5 36  1  0  0  0
  6  7  2  0  0  0
  6 11  1  0  0  0
  7  8  1  0  0  0
  7 37  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 38  1  0  0  0
 11 39  1  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 13 18  1  0  0  0
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 14 40  1  0  0  0
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 15 16  1  0  0  0
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 31 32  1  0  0  0
 31 57  1  0  0  0
 32 58  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1203301

>  <PubChem CID>
11753909

>  <Formula>
C22H26N4O5S

>  <Molecular Weight>
458.533000

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

>  <XlogP>
1.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
9

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

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

>  <InChI Std. ID>
InChI=1S/C22H26N4O5S/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

>  <InChI Key>
BUAUGEOGNZHEGX-UHFFFAOYSA-N

