
 CHEMBL71635

 58 61  0  0  0  0  0  0  0  0999 V2000
    3.6142   -0.6535    2.3220 C   0  0  0  0  0
    3.9130   -0.2935    0.9792 O   0  0  0  0  0
    3.9921    1.0419    0.7034 C   0  0  0  0  0
    3.7967    2.0822    1.6017 C   0  0  0  0  0
    3.9091    3.4170    1.1758 C   0  0  0  0  0
    4.2384    3.7663   -0.1465 C   0  0  0  0  0
    4.4008    2.6897   -1.0347 C   0  0  0  0  0
    4.2883    1.3545   -0.6184 C   0  0  0  0  0
    4.3425    5.1155   -0.5491 N   0  0  0  0  0
    4.7483    5.3720   -1.9518 C   0  0  0  0  0
    4.7614    6.8765   -2.3082 C   0  0  0  0  0
    5.5186    7.7429   -1.3775 N   0  0  0  0  0
    4.9484    7.5113   -0.0309 C   0  0  0  0  0
    4.9400    6.0394    0.4477 C   0  0  0  0  0
    6.9650    7.4752   -1.3841 C   0  0  0  0  0
    7.6838    7.8684   -2.6802 C   0  0  0  0  0
    7.5566    9.3447   -3.1131 C   0  0  0  0  0
    8.2862   10.3133   -2.1962 C   0  0  0  0  0
    9.5583   10.8065   -2.5368 C   0  0  0  0  0
   10.1326   10.5326   -3.9025 C   0  0  0  0  0
    9.4364    9.3751   -4.6056 C   0  0  0  0  0
    8.0189    9.4797   -4.4768 O   0  0  0  0  0
   10.2508   11.6420   -1.6443 C   0  0  0  0  0
    9.6763   12.0025   -0.4193 C   0  0  0  0  0
    8.3990   11.5359   -0.0952 C   0  0  0  0  0
    7.7064   10.7092   -0.9814 C   0  0  0  0  0
   10.3809   12.8604    0.5713 C   0  0  0  0  0
   10.0630   12.8709    1.7539 O   0  0  0  0  0
   11.3848   13.6682    0.1136 N   0  0  0  0  0
    3.5842   -1.7460    2.3765 H   0  0  0  0  0
    2.6301   -0.2785    2.6222 H   0  0  0  0  0
    4.3957   -0.3070    3.0063 H   0  0  0  0  0
    3.5447    1.9024    2.6411 H   0  0  0  0  0
    3.7033    4.1803    1.9193 H   0  0  0  0  0
    4.6320    2.8474   -2.0829 H   0  0  0  0  0
    4.4324    0.5551   -1.3411 H   0  0  0  0  0
    4.0381    4.8929   -2.6368 H   0  0  0  0  0
    5.7429    4.9483   -2.1387 H   0  0  0  0  0
    5.1236    7.0059   -3.3341 H   0  0  0  0  0
    3.7229    7.2349   -2.3294 H   0  0  0  0  0
    5.4736    8.1308    0.7070 H   0  0  0  0  0
    3.9140    7.8817   -0.0341 H   0  0  0  0  0
    5.9634    5.7187    0.6794 H   0  0  0  0  0
    4.3693    6.0352    1.3816 H   0  0  0  0  0
    7.1792    6.4179   -1.1894 H   0  0  0  0  0
    7.4367    8.0171   -0.5562 H   0  0  0  0  0
    7.3449    7.2260   -3.5027 H   0  0  0  0  0
    8.7423    7.6137   -2.5418 H   0  0  0  0  0
    6.4985    9.6284   -3.1492 H   0  0  0  0  0
    9.9968   11.4431   -4.4994 H   0  0  0  0  0
   11.2070   10.3270   -3.8378 H   0  0  0  0  0
    9.6769    9.3994   -5.6740 H   0  0  0  0  0
    9.7872    8.4080   -4.2316 H   0  0  0  0  0
   11.2432   11.9907   -1.9139 H   0  0  0  0  0
    7.9372   11.8158    0.8499 H   0  0  0  0  0
    6.7080   10.3674   -0.7125 H   0  0  0  0  0
   11.5196   13.8738   -0.8648 H   0  0  0  0  0
   11.7813   14.3098    0.7884 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 33  1  0  0  0
  5  6  2  0  0  0
  5 34  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 35  1  0  0  0
  8 36  1  0  0  0
  9 14  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 37  1  0  0  0
 10 38  1  0  0  0
 11 12  1  0  0  0
 11 39  1  0  0  0
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 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  1  0  0  0
 13 41  1  0  0  0
 13 42  1  0  0  0
 14 43  1  0  0  0
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 17 22  1  0  0  0
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 19 23  1  0  0  0
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 23 24  2  0  0  0
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 24 27  1  0  0  0
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 27 29  1  0  0  0
 27 28  2  0  0  0
 29 57  1  0  0  0
 29 58  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL71635

>  <PubChem CID>
10620719

>  <Formula>
C23H29N3O3

>  <Molecular Weight>
395.503000

>  <IUPAC Name>
(1S)-1-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-3,4-dihydro-1H-isochromene-6-carboxamide

>  <XlogP>
2.500

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
COC1=CC=C(C=C1)N2CCN(CC2)CCC3C4=C(CCO3)C=C(C=C4)C(=O)N

>  <Isomeric SMILES>
COC1=CC=C(C=C1)N2CCN(CC2)CC[C@H]3C4=C(CCO3)C=C(C=C4)C(=O)N

>  <InChI Std. ID>
InChI=1S/C23H29N3O3/c1-28-20-5-3-19(4-6-20)26-13-11-25(12-14-26)10-8-22-21-7-2-18(23(24)27)16-17(21)9-15-29-22/h2-7,16,22H,8-15H2,1H3,(H2,24,27)/t22-/m0/s1

>  <InChI Key>
OCFFXDBBLHVFSW-QFIPXVFZSA-N

