
 CHEMBL81649

 55 58  0  0  0  0  0  0  0  0999 V2000
   -4.5789   -3.5305    2.7715 C   0  0  0  0  0
   -3.5970   -4.0566    1.7337 C   0  0  0  0  0
   -2.7793   -2.9969    1.2367 O   0  0  0  0  0
   -3.5159   -2.0075    0.4946 C   0  0  0  0  0
   -4.7818   -1.5628    1.2099 C   0  0  0  0  0
   -5.4446   -0.3935    0.8040 C   0  0  0  0  0
   -6.6265    0.0063    1.4275 C   0  0  0  0  0
   -7.1588   -0.7548    2.4645 C   0  0  0  0  0
   -6.5055   -1.9119    2.8869 C   0  0  0  0  0
   -5.3205   -2.3239    2.2621 C   0  0  0  0  0
   -3.8257   -2.5059   -0.9310 C   0  0  0  0  0
   -2.5547   -2.9366   -1.6771 C   0  0  0  0  0
   -2.8266   -3.4355   -3.0414 N   0  0  0  0  0
   -1.5538   -3.6950   -3.7679 C   0  0  0  0  0
   -0.7301   -4.9184   -3.2795 C   0  0  0  0  0
   -1.5715   -6.1284   -3.1639 N   0  0  0  0  0
   -2.8565   -5.9200   -2.4786 C   0  0  0  0  0
   -3.6047   -4.7001   -3.0574 C   0  0  0  0  0
   -1.4033   -7.1538   -4.0840 C   0  0  0  0  0
   -2.4769   -7.7499   -4.7660 C   0  0  0  0  0
   -2.2902   -8.8318   -5.6328 C   0  0  0  0  0
   -1.0112   -9.3482   -5.8234 C   0  0  0  0  0
    0.0821   -8.7648   -5.1878 C   0  0  0  0  0
   -0.1219   -7.6805   -4.3264 C   0  0  0  0  0
   -0.7740  -10.7260   -6.9030 S   0  0  0  0  0
   -1.8805  -10.8042   -7.8267 O   0  0  0  0  0
    0.6026  -10.7628   -7.3357 O   0  0  0  0  0
   -0.9607  -12.0233   -5.8510 N   0  0  0  0  0
   -4.0305   -3.2264    3.6712 H   0  0  0  0  0
   -5.2784   -4.3275    3.0477 H   0  0  0  0  0
   -2.9366   -4.7973    2.1972 H   0  0  0  0  0
   -4.1105   -4.5618    0.9085 H   0  0  0  0  0
   -2.8470   -1.1405    0.4268 H   0  0  0  0  0
   -5.0415    0.2140   -0.0036 H   0  0  0  0  0
   -7.1305    0.9136    1.1046 H   0  0  0  0  0
   -8.0783   -0.4416    2.9518 H   0  0  0  0  0
   -6.9213   -2.4876    3.7102 H   0  0  0  0  0
   -4.3317   -1.7201   -1.5060 H   0  0  0  0  0
   -4.5293   -3.3414   -0.8651 H   0  0  0  0  0
   -1.9985   -3.6698   -1.0848 H   0  0  0  0  0
   -1.9111   -2.0505   -1.7563 H   0  0  0  0  0
   -0.9228   -2.7978   -3.7453 H   0  0  0  0  0
   -1.8037   -3.8488   -4.8264 H   0  0  0  0  0
    0.1135   -5.0562   -3.9655 H   0  0  0  0  0
   -0.2986   -4.7043   -2.2949 H   0  0  0  0  0
   -3.4977   -6.8078   -2.5098 H   0  0  0  0  0
   -2.6521   -5.7598   -1.4132 H   0  0  0  0  0
   -3.8728   -4.9117   -4.1012 H   0  0  0  0  0
   -4.5636   -4.5785   -2.5453 H   0  0  0  0  0
   -3.4873   -7.3703   -4.6483 H   0  0  0  0  0
   -3.1485   -9.2641   -6.1433 H   0  0  0  0  0
    1.0870   -9.1523   -5.3353 H   0  0  0  0  0
    0.7384   -7.2725   -3.8004 H   0  0  0  0  0
   -0.0896  -12.5505   -5.7942 H   0  0  0  0  0
   -1.7673  -12.5819   -6.1291 H   0  0  0  0  0
  1  2  1  0  0  0
  1 10  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  2 31  1  0  0  0
  2 32  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 11  1  0  0  0
  4 33  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 34  1  0  0  0
  7  8  2  0  0  0
  7 35  1  0  0  0
  8  9  1  0  0  0
  8 36  1  0  0  0
  9 10  2  0  0  0
  9 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 40  1  0  0  0
 12 41  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 14 42  1  0  0  0
 14 43  1  0  0  0
 15 16  1  0  0  0
 15 44  1  0  0  0
 15 45  1  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 17 18  1  0  0  0
 17 46  1  0  0  0
 17 47  1  0  0  0
 18 48  1  0  0  0
 18 49  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 50  1  0  0  0
 21 22  2  0  0  0
 21 51  1  0  0  0
 22 23  1  0  0  0
 22 25  1  0  0  0
 23 24  2  0  0  0
 23 52  1  0  0  0
 24 53  1  0  0  0
 25 28  1  0  0  0
 25 27  2  0  0  0
 25 26  2  0  0  0
 28 54  1  0  0  0
 28 55  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL81649

>  <PubChem CID>
10811059

>  <Formula>
C21H27N3O3S

>  <Molecular Weight>
401.525000

>  <IUPAC Name>
4-[4-[2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]ethyl]piperazin-1-yl]benzenesulfonamide

>  <XlogP>
2.200

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1COC(C2=CC=CC=C21)CCN3CCN(CC3)C4=CC=C(C=C4)S(=O)(=O)N

>  <Isomeric SMILES>
C1CO[C@@H](C2=CC=CC=C21)CCN3CCN(CC3)C4=CC=C(C=C4)S(=O)(=O)N

>  <InChI Std. ID>
InChI=1S/C21H27N3O3S/c22-28(25,26)19-7-5-18(6-8-19)24-14-12-23(13-15-24)11-9-21-20-4-2-1-3-17(20)10-16-27-21/h1-8,21H,9-16H2,(H2,22,25,26)/t21-/m1/s1

>  <InChI Key>
WNUQCGWXPNGORO-OAQYLSRUSA-N

