
 PNU-109291

 61 64  0  0  0  0  0  0  0  0999 V2000
    1.4670   -1.2278   -0.5766 C   0  0  0  0  0
    2.8896   -1.0005   -0.5925 N   0  0  0  0  0
    3.4097    0.1644   -1.1208 C   0  0  0  0  0
    2.7236    1.0322   -1.6486 O   0  0  0  0  0
    4.8791    0.3570   -0.9690 C   0  0  0  0  0
    5.3851    1.6628   -0.9440 C   0  0  0  0  0
    6.7555    1.8911   -0.7528 C   0  0  0  0  0
    7.6305    0.8025   -0.5972 C   0  0  0  0  0
    7.1227   -0.5036   -0.6740 C   0  0  0  0  0
    5.7577   -0.7261   -0.8640 C   0  0  0  0  0
    9.1036    1.0270   -0.2973 C   0  0  0  0  0
    9.5370    2.3543   -0.6405 O   0  0  0  0  0
    8.6760    3.3806   -0.1466 C   0  0  0  0  0
    7.3025    3.2931   -0.7991 C   0  0  0  0  0
    9.4093    0.7004    1.1786 C   0  0  0  0  0
   10.8897    0.9093    1.5190 C   0  0  0  0  0
   11.1974    0.6372    2.9385 N   0  0  0  0  0
   12.6642    0.7052    3.1729 C   0  0  0  0  0
   13.2957    2.1190    3.0716 C   0  0  0  0  0
   12.5574    3.1052    3.8966 N   0  0  0  0  0
   11.0919    3.0576    3.7317 C   0  0  0  0  0
   10.5724    1.6094    3.8712 C   0  0  0  0  0
   13.1593    4.3748    3.8899 C   0  0  0  0  0
   14.3823    4.5538    4.5526 C   0  0  0  0  0
   15.0112    5.8027    4.5974 C   0  0  0  0  0
   14.4278    6.9093    3.9867 C   0  0  0  0  0
   13.2299    6.7476    3.2965 C   0  0  0  0  0
   12.6029    5.4947    3.2569 C   0  0  0  0  0
   15.1192    8.0825    4.1072 O   0  0  0  0  0
   14.3473    9.2696    3.9597 C   0  0  0  0  0
    1.2862   -2.2789   -0.3400 H   0  0  0  0  0
    1.0354   -0.9833   -1.5509 H   0  0  0  0  0
    1.0183   -0.5920    0.1915 H   0  0  0  0  0
    3.4593   -1.5476    0.0374 H   0  0  0  0  0
    4.7045    2.5033   -1.0699 H   0  0  0  0  0
    7.7918   -1.3572   -0.5829 H   0  0  0  0  0
    5.4022   -1.7495   -0.9453 H   0  0  0  0  0
    9.6881    0.3547   -0.9375 H   0  0  0  0  0
    9.1357    4.3447   -0.3888 H   0  0  0  0  0
    8.6096    3.3283    0.9453 H   0  0  0  0  0
    7.3833    3.5808   -1.8544 H   0  0  0  0  0
    6.6202    3.9935   -0.3041 H   0  0  0  0  0
    9.1314   -0.3377    1.4017 H   0  0  0  0  0
    8.7804    1.3294    1.8164 H   0  0  0  0  0
   11.2075    1.9137    1.2226 H   0  0  0  0  0
   11.4651    0.2080    0.9005 H   0  0  0  0  0
   13.1831    0.0224    2.4889 H   0  0  0  0  0
   12.8579    0.3113    4.1800 H   0  0  0  0  0
   14.3378    2.0394    3.4041 H   0  0  0  0  0
   13.3091    2.4442    2.0237 H   0  0  0  0  0
   10.6144    3.6713    4.5056 H   0  0  0  0  0
   10.7872    3.4526    2.7561 H   0  0  0  0  0
   10.7660    1.2653    4.8966 H   0  0  0  0  0
    9.4821    1.5985    3.7764 H   0  0  0  0  0
   14.8415    3.7168    5.0724 H   0  0  0  0  0
   15.9509    5.9130    5.1322 H   0  0  0  0  0
   12.7618    7.5703    2.7673 H   0  0  0  0  0
   11.6774    5.4185    2.6956 H   0  0  0  0  0
   14.9704   10.1142    4.2690 H   0  0  0  0  0
   13.4627    9.2538    4.6064 H   0  0  0  0  0
   14.0667    9.4287    2.9138 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  2 34  1  0  0  0
  3  5  1  0  0  0
  3  4  2  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 35  1  0  0  0
  7 14  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  9 10  2  0  0  0
  9 36  1  0  0  0
 10 37  1  0  0  0
 11 12  1  0  0  0
 11 15  1  0  0  0
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 12 13  1  0  0  0
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 25 26  2  0  0  0
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 26 27  1  0  0  0
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 27 28  2  0  0  0
 27 57  1  0  0  0
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 29 30  1  0  0  0
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 30 60  1  0  0  0
 30 61  1  0  0  0
M  END

>  <Chemical Name>
PNU-109291

>  <PubChem CID>
9909448

>  <Formula>
C24H31N3O3

>  <Molecular Weight>
409.530000

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

>  <XlogP>
2.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CNC(=O)C1=CC2=C(C=C1)C(OCC2)CCN3CCN(CC3)C4=CC=C(C=C4)OC

>  <Isomeric SMILES>
CNC(=O)C1=CC2=C(C=C1)[C@@H](OCC2)CCN3CCN(CC3)C4=CC=C(C=C4)OC

>  <InChI Std. ID>
InChI=1S/C24H31N3O3/c1-25-24(28)19-3-8-22-18(17-19)10-16-30-23(22)9-11-26-12-14-27(15-13-26)20-4-6-21(29-2)7-5-20/h3-8,17,23H,9-16H2,1-2H3,(H,25,28)/t23-/m0/s1

>  <InChI Key>
UDLSEQDYARNKTL-QHCPKHFHSA-N

