
 RS 39604

 73 75  0  0  0  0  0  0  0  0999 V2000
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    8.5227   -6.4797    1.4768 O   0  0  0  0  0
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    6.0132   -3.0731   -1.4242 O   0  0  0  0  0
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    7.4597   -1.7052    2.9941 C   0  0  0  0  0
    6.8751   -1.9296    4.3861 C   0  0  0  0  0
    7.2997   -0.9001    5.3496 N   0  0  0  0  0
    6.9618    0.4481    4.8691 C   0  0  0  0  0
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    7.1377   -0.3105    7.8333 C   0  0  0  0  0
    6.4389   -0.7379    9.0587 N   0  0  0  0  0
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    8.3498   -0.1643   10.6205 O   0  0  0  0  0
    6.4337    1.6142   10.3737 C   0  0  0  0  0
    6.0377    0.4813   -6.1353 Cl  0  0  0  0  0
    4.3390   -2.0322   -5.8651 N   0  0  0  0  0
    3.9635   -7.9552    1.4802 O   0  0  0  0  0
    4.3140   -9.0304    2.3423 C   0  0  0  0  0
   10.3138   -5.6300    1.9675 H   0  0  0  0  0
    8.9481   -4.5052    2.0009 H   0  0  0  0  0
    9.6478   -5.0670    0.4329 H   0  0  0  0  0
    6.6663   -8.0198    2.1079 H   0  0  0  0  0
    3.5331   -6.0097   -0.0406 H   0  0  0  0  0
    7.5705   -4.5359   -0.2077 H   0  0  0  0  0
    4.1056   -3.6508   -0.9124 H   0  0  0  0  0
    4.8897   -4.6766   -2.1673 H   0  0  0  0  0
    4.4561   -3.3733   -3.6568 H   0  0  0  0  0
    7.4269    0.5942   -3.6863 H   0  0  0  0  0
    7.5894   -2.0278    0.2390 H   0  0  0  0  0
    6.0987   -1.0501    0.0847 H   0  0  0  0  0
    7.4514    0.9819    0.7612 H   0  0  0  0  0
    8.8022   -0.0840    1.1209 H   0  0  0  0  0
    6.0079   -0.2471    2.3719 H   0  0  0  0  0
    8.5494   -1.8278    3.0241 H   0  0  0  0  0
    7.0664   -2.4850    2.3337 H   0  0  0  0  0
    5.7795   -1.9611    4.3131 H   0  0  0  0  0
    7.2044   -2.9178    4.7319 H   0  0  0  0  0
    5.8731    0.5847    4.8346 H   0  0  0  0  0
    7.3652    1.2034    5.5512 H   0  0  0  0  0
    7.2388    1.7345    3.1592 H   0  0  0  0  0
    8.6480    0.7514    3.5482 H   0  0  0  0  0
    6.9275   -2.2379    6.9314 H   0  0  0  0  0
    5.5898   -1.1550    6.5785 H   0  0  0  0  0
    6.8810    0.7319    7.6356 H   0  0  0  0  0
    8.2208   -0.3978    7.9634 H   0  0  0  0  0
    5.4348   -0.9038    8.9986 H   0  0  0  0  0
    7.0097    2.0803    9.5721 H   0  0  0  0  0
    6.6515    2.1113   11.3195 H   0  0  0  0  0
    5.3613    1.6621   10.1687 H   0  0  0  0  0
    3.4869   -2.5488   -5.6784 H   0  0  0  0  0
    4.2021   -1.2718   -6.5287 H   0  0  0  0  0
    4.9619   -9.7487    1.8254 H   0  0  0  0  0
    3.3926   -9.5505    2.6198 H   0  0  0  0  0
    4.7792   -8.6711    3.2656 H   0  0  0  0  0
  1  2  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
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M  END

>  <Chemical Name>
RS 39604

>  <PubChem CID>
5145950

>  <Formula>
C26H36ClN3O6S

>  <Molecular Weight>
554.099000

>  <IUPAC Name>
N-[2-[4-[3-[4-amino-5-chloro-2-[(3,5-dimethoxyphenyl)methoxy]phenyl]-3-oxopropyl]piperidin-1-yl]ethyl]methanesulfonamide

>  <XlogP>
3.100

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
COC1=CC(=CC(=C1)COC2=CC(=C(C=C2C(=O)CCC3CCN(CC3)CCNS(=O)(=O)C)Cl)N)OC

>  <Isomeric SMILES>
COC1=CC(=CC(=C1)COC2=CC(=C(C=C2C(=O)CCC3CCN(CC3)CCNS(=O)(=O)C)Cl)N)OC

>  <InChI Std. ID>
InChI=1S/C26H36ClN3O6S/c1-34-20-12-19(13-21(14-20)35-2)17-36-26-16-24(28)23(27)15-22(26)25(31)5-4-18-6-9-30(10-7-18)11-8-29-37(3,32)33/h12-16,18,29H,4-11,17,28H2,1-3H3

>  <InChI Key>
BKVIWGRFRKLFIO-UHFFFAOYSA-N

