
 CHEMBL1255606

 55 57  0  0  0  0  0  0  0  0999 V2000
    2.5346   -1.6615   -0.9525 C   0  0  0  0  0
    3.4186   -0.7754   -0.0889 C   0  0  0  0  0
    3.5040    0.6436   -0.6536 C   0  0  0  0  0
    4.4605    1.5175    0.1709 C   0  0  0  0  0
    4.4357    2.9430   -0.2067 N   0  0  0  0  0
    4.8365    3.1611   -1.6040 C   0  0  0  0  0
    4.7349    4.6435   -1.9655 C   0  0  0  0  0
    5.6007    5.5239   -1.0531 C   0  0  0  0  0
    5.2571    5.2148    0.4067 C   0  0  0  0  0
    5.2885    3.7145    0.7145 C   0  0  0  0  0
    7.1059    5.3757   -1.3370 C   0  0  0  0  0
    7.3341    5.7355   -2.7100 O   0  0  0  0  0
    7.7690    4.7502   -3.5364 C   0  0  0  0  0
    8.2105    3.6660   -3.2107 O   0  0  0  0  0
    7.4620    5.1881   -4.9223 C   0  0  0  0  0
    7.6774    6.5218   -5.2914 C   0  0  0  0  0
    7.2954    6.9600   -6.5691 C   0  0  0  0  0
    6.6819    6.1038   -7.4981 C   0  0  0  0  0
    6.5304    4.7512   -7.1181 C   0  0  0  0  0
    6.8782    4.2977   -5.8322 C   0  0  0  0  0
    6.6409    3.0103   -5.4214 O   0  0  0  0  0
    5.7736    2.2902   -6.2995 C   0  0  0  0  0
    6.1614    2.5376   -7.7431 C   0  0  0  0  0
    5.9706    3.9173   -8.0681 O   0  0  0  0  0
    6.4001    6.4575   -8.8276 N   0  0  0  0  0
    7.4794    8.3740   -6.8647 N   0  0  0  0  0
    7.9839    8.6845   -7.9513 O   0  0  0  0  0
    7.1162    9.1778   -5.9937 O   0  0  0  0  0
    2.4789   -2.6693   -0.5299 H   0  0  0  0  0
    2.9345   -1.7415   -1.9687 H   0  0  0  0  0
    1.5177   -1.2610   -1.0147 H   0  0  0  0  0
    4.4208   -1.2153   -0.0305 H   0  0  0  0  0
    3.0153   -0.7464    0.9299 H   0  0  0  0  0
    2.5033    1.0930   -0.6644 H   0  0  0  0  0
    3.8482    0.5824   -1.6922 H   0  0  0  0  0
    5.4794    1.1158    0.0941 H   0  0  0  0  0
    4.1616    1.4345    1.2241 H   0  0  0  0  0
    4.1653    2.6288   -2.2857 H   0  0  0  0  0
    5.8495    2.7837   -1.7876 H   0  0  0  0  0
    4.9924    4.7856   -3.0200 H   0  0  0  0  0
    3.6873    4.9603   -1.8713 H   0  0  0  0  0
    5.3349    6.5686   -1.2636 H   0  0  0  0  0
    5.9392    5.7464    1.0804 H   0  0  0  0  0
    4.2495    5.5969    0.6189 H   0  0  0  0  0
    6.3230    3.3500    0.6851 H   0  0  0  0  0
    4.9316    3.5803    1.7432 H   0  0  0  0  0
    7.4747    4.3729   -1.1006 H   0  0  0  0  0
    7.6726    6.0826   -0.7209 H   0  0  0  0  0
    8.1203    7.2191   -4.5810 H   0  0  0  0  0
    5.8632    1.2266   -6.0580 H   0  0  0  0  0
    4.7412    2.6018   -6.0996 H   0  0  0  0  0
    5.5288    1.9474   -8.4133 H   0  0  0  0  0
    7.2079    2.2712   -7.9355 H   0  0  0  0  0
    5.7430    5.8273   -9.2849 H   0  0  0  0  0
    6.2548    7.4411   -9.0384 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  2 32  1  0  0  0
  2 33  1  0  0  0
  3  4  1  0  0  0
  3 34  1  0  0  0
  3 35  1  0  0  0
  4  5  1  0  0  0
  4 36  1  0  0  0
  4 37  1  0  0  0
  5 10  1  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  6 38  1  0  0  0
  6 39  1  0  0  0
  7  8  1  0  0  0
  7 40  1  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  8 42  1  0  0  0
  9 10  1  0  0  0
  9 43  1  0  0  0
  9 44  1  0  0  0
 10 45  1  0  0  0
 10 46  1  0  0  0
 11 12  1  0  0  0
 11 47  1  0  0  0
 11 48  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 49  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 50  1  0  0  0
 22 51  1  0  0  0
 23 24  1  0  0  0
 23 52  1  0  0  0
 23 53  1  0  0  0
 25 54  1  0  0  0
 25 55  1  0  0  0
 26 28  1  0  0  0
 26 27  2  0  0  0
M  CHG  2  26   1  28  -1
M  END

>  <Chemical Name>
CHEMBL1255606

>  <PubChem CID>
49780155

>  <Formula>
C19H27N3O6

>  <Molecular Weight>
393.440000

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

>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CCCCN1CCC(CC1)COC(=O)C2=CC(=C(C3=C2OCCO3)N)[N+](=O)[O-]

>  <Isomeric SMILES>
CCCCN1CCC(CC1)COC(=O)C2=CC(=C(C3=C2OCCO3)N)[N+](=O)[O-]

>  <InChI Std. ID>
InChI=1S/C19H27N3O6/c1-2-3-6-21-7-4-13(5-8-21)12-28-19(23)14-11-15(22(24)25)16(20)18-17(14)26-9-10-27-18/h11,13H,2-10,12,20H2,1H3

>  <InChI Key>
AEUGQTCHMZAAES-UHFFFAOYSA-N

