
 SB 204070 hydrochloride

 53 55  0  0  0  0  0  0  0  0999 V2000
    2.3201    1.2638    3.4871 C   0  0  0  0  0
    2.6689    1.6358    2.0541 C   0  0  0  0  0
    4.0995    1.2207    1.7053 C   0  0  0  0  0
    4.4960    1.5648    0.2610 C   0  0  0  0  0
    4.3821    2.9897   -0.0994 N   0  0  0  0  0
    4.6084    3.1571   -1.5445 C   0  0  0  0  0
    4.4660    4.6172   -1.9846 C   0  0  0  0  0
    5.3699    5.5591   -1.1836 C   0  0  0  0  0
    5.1426    5.3121    0.3145 C   0  0  0  0  0
    5.2896    3.8360    0.6895 C   0  0  0  0  0
    6.8445    5.4096   -1.5905 C   0  0  0  0  0
    7.6626    6.2572   -0.7703 O   0  0  0  0  0
    7.9249    7.4989   -1.2288 C   0  0  0  0  0
    7.5691    7.9462   -2.3089 O   0  0  0  0  0
    8.6336    8.3246   -0.2075 C   0  0  0  0  0
    8.6226    9.7123   -0.4276 C   0  0  0  0  0
    9.2212   10.5835    0.4843 C   0  0  0  0  0
    9.8670   10.0974    1.6301 C   0  0  0  0  0
    9.8378    8.7096    1.8669 C   0  0  0  0  0
    9.2704    7.8164    0.9376 C   0  0  0  0  0
    9.3180    6.4572    1.1304 O   0  0  0  0  0
   10.1986    6.0576    2.1815 C   0  0  0  0  0
   10.0172    6.9587    3.3840 C   0  0  0  0  0
   10.4209    8.2874    3.0469 O   0  0  0  0  0
   10.3275   10.9679    2.6436 N   0  0  0  0  0
    9.1569   12.2817    0.1600 Cl  0  0  0  0  0
    1.2942    1.5664    3.7186 H   0  0  0  0  0
    2.9892    1.7640    4.1948 H   0  0  0  0  0
    2.3999    0.1834    3.6436 H   0  0  0  0  0
    2.5425    2.7170    1.9312 H   0  0  0  0  0
    1.9642    1.1458    1.3724 H   0  0  0  0  0
    4.1962    0.1348    1.8337 H   0  0  0  0  0
    4.8049    1.6707    2.4132 H   0  0  0  0  0
    3.8427    0.9790   -0.3992 H   0  0  0  0  0
    5.5195    1.2087    0.0837 H   0  0  0  0  0
    3.8680    2.5692   -2.1012 H   0  0  0  0  0
    5.5966    2.7754   -1.8300 H   0  0  0  0  0
    4.6805    4.7030   -3.0565 H   0  0  0  0  0
    3.4212    4.9277   -1.8498 H   0  0  0  0  0
    5.0737    6.5953   -1.3934 H   0  0  0  0  0
    5.8272    5.9158    0.9212 H   0  0  0  0  0
    4.1296    5.6457    0.5780 H   0  0  0  0  0
    6.3314    3.5149    0.5682 H   0  0  0  0  0
    5.0515    3.7568    1.7556 H   0  0  0  0  0
    6.9855    5.6297   -2.6554 H   0  0  0  0  0
    7.2052    4.3885   -1.4354 H   0  0  0  0  0
    8.1292   10.1200   -1.3095 H   0  0  0  0  0
    9.9576    5.0220    2.4409 H   0  0  0  0  0
   11.2280    6.0874    1.8045 H   0  0  0  0  0
   10.6428    6.6191    4.2152 H   0  0  0  0  0
    8.9744    6.9796    3.7249 H   0  0  0  0  0
   11.0053   10.5163    3.2539 H   0  0  0  0  0
   10.6286   11.8724    2.2900 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>
SB 204070 hydrochloride

>  <PubChem CID>
121881

>  <Formula>
C19H27ClN2O4

>  <Molecular Weight>
382.885000

>  <IUPAC Name>
(1-butylpiperidin-4-yl)methyl 5-amino-6-chloro-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)Cl

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

>  <InChI Std. ID>
InChI=1S/C19H27ClN2O4/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>
AOOSJYIINXVNHV-UHFFFAOYSA-N

