
 SB207710

 53 55  0  0  0  0  0  0  0  0999 V2000
    1.1434    0.2002   -1.5447 C   0  0  0  0  0
    1.9966    1.1347   -0.7005 C   0  0  0  0  0
    3.4554    0.6750   -0.6712 C   0  0  0  0  0
    4.3716    1.5922    0.1543 C   0  0  0  0  0
    4.3755    3.0129   -0.2409 N   0  0  0  0  0
    4.7914    3.1991   -1.6395 C   0  0  0  0  0
    4.7430    4.6778   -2.0285 C   0  0  0  0  0
    5.6247    5.5444   -1.1204 C   0  0  0  0  0
    5.2499    5.2725    0.3403 C   0  0  0  0  0
    5.2372    3.7784    0.6761 C   0  0  0  0  0
    7.1261    5.3330   -1.3762 C   0  0  0  0  0
    7.4243    5.7051   -2.7335 O   0  0  0  0  0
    7.7964    4.7074   -3.5783 C   0  0  0  0  0
    7.9925    3.5438   -3.2823 O   0  0  0  0  0
    7.8528    5.2723   -4.9501 C   0  0  0  0  0
    8.3734    6.5614   -5.1413 C   0  0  0  0  0
    8.4075    7.1240   -6.4207 C   0  0  0  0  0
    7.9085    6.4231   -7.5298 C   0  0  0  0  0
    7.4498    5.1044   -7.3308 C   0  0  0  0  0
    7.3811    4.5392   -6.0461 C   0  0  0  0  0
    6.8534    3.2919   -5.8232 O   0  0  0  0  0
    6.1576    2.7655   -6.9556 C   0  0  0  0  0
    6.9417    3.0216   -8.2270 C   0  0  0  0  0
    7.0353    4.4288   -8.4626 O   0  0  0  0  0
    8.0591    6.9078   -8.8472 N   0  0  0  0  0
    9.1999    9.0592   -6.6088 I   0  0  0  0  0
    0.1041    0.5428   -1.5578 H   0  0  0  0  0
    1.1618   -0.8184   -1.1445 H   0  0  0  0  0
    1.5030    0.1697   -2.5785 H   0  0  0  0  0
    1.5974    1.1686    0.3196 H   0  0  0  0  0
    1.9192    2.1463   -1.1136 H   0  0  0  0  0
    3.8396    0.5773   -1.6933 H   0  0  0  0  0
    3.5024   -0.3317   -0.2362 H   0  0  0  0  0
    5.3908    1.1852    0.1165 H   0  0  0  0  0
    4.0438    1.5220    1.1999 H   0  0  0  0  0
    4.1077    2.6760   -2.3162 H   0  0  0  0  0
    5.7917    2.7845   -1.8092 H   0  0  0  0  0
    5.0225    4.7939   -3.0810 H   0  0  0  0  0
    3.7051    5.0301   -1.9537 H   0  0  0  0  0
    5.4006    6.5944   -1.3515 H   0  0  0  0  0
    5.9366    5.7975    1.0148 H   0  0  0  0  0
    4.2504    5.6857    0.5313 H   0  0  0  0  0
    6.2624    3.3870    0.6661 H   0  0  0  0  0
    4.8652    3.6713    1.7027 H   0  0  0  0  0
    7.4506    4.3141   -1.1424 H   0  0  0  0  0
    7.7066    6.0039   -0.7328 H   0  0  0  0  0
    8.7529    7.1199   -4.2881 H   0  0  0  0  0
    6.0304    1.6899   -6.7982 H   0  0  0  0  0
    5.1632    3.2263   -6.9967 H   0  0  0  0  0
    6.4320    2.5737   -9.0857 H   0  0  0  0  0
    7.9545    2.6034   -8.1732 H   0  0  0  0  0
    7.4275    6.4380   -9.4938 H   0  0  0  0  0
    8.0271    7.9211   -8.9111 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  2 30  1  0  0  0
  2 31  1  0  0  0
  3  4  1  0  0  0
  3 32  1  0  0  0
  3 33  1  0  0  0
  4  5  1  0  0  0
  4 34  1  0  0  0
  4 35  1  0  0  0
  5 10  1  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  6 36  1  0  0  0
  6 37  1  0  0  0
  7  8  1  0  0  0
  7 38  1  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  8 40  1  0  0  0
  9 10  1  0  0  0
  9 41  1  0  0  0
  9 42  1  0  0  0
 10 43  1  0  0  0
 10 44  1  0  0  0
 11 12  1  0  0  0
 11 45  1  0  0  0
 11 46  1  0  0  0
 12 13  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 47  1  0  0  0
 17 18  2  0  0  0
 17 26  1  0  0  0
 18 19  1  0  0  0
 18 25  1  0  0  0
 19 24  1  0  0  0
 19 20  2  0  0  0
 20 21  1  0  0  0
 21 22  1  0  0  0
 22 23  1  0  0  0
 22 48  1  0  0  0
 22 49  1  0  0  0
 23 24  1  0  0  0
 23 50  1  0  0  0
 23 51  1  0  0  0
 25 52  1  0  0  0
 25 53  1  0  0  0
M  END

>  <Chemical Name>
SB207710

>  <PubChem CID>
5311423

>  <Formula>
C19H27IN2O4

>  <Molecular Weight>
474.339000

>  <IUPAC Name>
(1-butylpiperidin-4-yl)methyl 5-amino-6-iodo-2,3-dihydro-1,4-benzodioxine-8-carboxylate

>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCCCN1CCC(CC1)COC(=O)C2=CC(=C(C3=C2OCCO3)N)I

>  <Isomeric SMILES>
CCCCN1CCC(CC1)COC(=O)C2=CC(=C(C3=C2OCCO3)N)I

>  <InChI Std. ID>
InChI=1S/C19H27IN2O4/c1-2-3-6-22-7-4-13(5-8-22)12-26-19(23)14-11-15(20)16(21)18-17(14)24-9-10-25-18/h11,13H,2-10,12,21H2,1H3

>  <InChI Key>
FCKKCDRMGKXQDK-UHFFFAOYSA-N

