
 CHEMBL132826

 48 50  0  0  0  0  0  0  0  0999 V2000
    2.7087   -1.7674   -0.9486 C   0  0  0  0  0
    3.6063   -0.8552   -0.1272 C   0  0  0  0  0
    3.6086    0.5713   -0.6806 C   0  0  0  0  0
    4.5570    1.4768    0.1186 C   0  0  0  0  0
    4.4754    2.9003   -0.2606 N   0  0  0  0  0
    4.8821    3.1268   -1.6555 C   0  0  0  0  0
    4.7493    4.6041   -2.0284 C   0  0  0  0  0
    5.5780    5.5122   -1.1098 C   0  0  0  0  0
    5.2167    5.2028    0.3460 C   0  0  0  0  0
    5.2910    3.7060    0.6651 C   0  0  0  0  0
    7.0920    5.4013   -1.3631 C   0  0  0  0  0
    7.3500    5.7369   -2.7361 O   0  0  0  0  0
    7.7964    4.7432   -3.5383 C   0  0  0  0  0
    8.1532    3.6291   -3.1864 O   0  0  0  0  0
    7.5953    5.1125   -4.9559 C   0  0  0  0  0
    7.5887    6.4137   -5.4266 C   0  0  0  0  0
    7.3028    6.6848   -6.7477 C   0  0  0  0  0
    7.0194    5.6902   -7.6628 C   0  0  0  0  0
    7.0387    4.3688   -7.2173 C   0  0  0  0  0
    7.3285    4.0796   -5.8735 C   0  0  0  0  0
    7.3262    8.0159   -7.0294 O   0  0  0  0  0
    7.6508    8.5625   -5.7374 C   0  0  0  0  0
    7.8444    7.5549   -4.7277 O   0  0  0  0  0
    2.7166   -2.7802   -0.5344 H   0  0  0  0  0
    3.0511   -1.8230   -1.9871 H   0  0  0  0  0
    1.6753   -1.4066   -0.9467 H   0  0  0  0  0
    4.6260   -1.2575   -0.1296 H   0  0  0  0  0
    3.2604   -0.8505    0.9129 H   0  0  0  0  0
    2.5902    0.9778   -0.6479 H   0  0  0  0  0
    3.9134    0.5334   -1.7325 H   0  0  0  0  0
    5.5867    1.1093    0.0182 H   0  0  0  0  0
    4.2865    1.3842    1.1784 H   0  0  0  0  0
    4.2315    2.5732   -2.3400 H   0  0  0  0  0
    5.9058    2.7744   -1.8278 H   0  0  0  0  0
    5.0200    4.7468   -3.0799 H   0  0  0  0  0
    3.6925    4.8946   -1.9523 H   0  0  0  0  0
    5.2897    6.5484   -1.3321 H   0  0  0  0  0
    5.8690    5.7601    1.0283 H   0  0  0  0  0
    4.1936    5.5537    0.5375 H   0  0  0  0  0
    6.3366    3.3739    0.6528 H   0  0  0  0  0
    4.9243    3.5674    1.6898 H   0  0  0  0  0
    7.4864    4.4168   -1.0925 H   0  0  0  0  0
    7.6237    6.1372   -0.7492 H   0  0  0  0  0
    6.7885    5.9322   -8.6943 H   0  0  0  0  0
    6.8194    3.5579   -7.9088 H   0  0  0  0  0
    7.3235    3.0430   -5.5392 H   0  0  0  0  0
    8.5701    9.1522   -5.8264 H   0  0  0  0  0
    6.8371    9.2254   -5.4204 H   0  0  0  0  0
  1  2  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2  3  1  0  0  0
  2 27  1  0  0  0
  2 28  1  0  0  0
  3  4  1  0  0  0
  3 29  1  0  0  0
  3 30  1  0  0  0
  4  5  1  0  0  0
  4 31  1  0  0  0
  4 32  1  0  0  0
  5 10  1  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  6 33  1  0  0  0
  6 34  1  0  0  0
  7  8  1  0  0  0
  7 35  1  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  8 37  1  0  0  0
  9 10  1  0  0  0
  9 38  1  0  0  0
  9 39  1  0  0  0
 10 40  1  0  0  0
 10 41  1  0  0  0
 11 12  1  0  0  0
 11 42  1  0  0  0
 11 43  1  0  0  0
 12 13  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 20  1  0  0  0
 15 16  2  0  0  0
 16 23  1  0  0  0
 16 17  1  0  0  0
 17 21  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 18 44  1  0  0  0
 19 20  2  0  0  0
 19 45  1  0  0  0
 20 46  1  0  0  0
 21 22  1  0  0  0
 22 23  1  0  0  0
 22 47  1  0  0  0
 22 48  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL132826

>  <PubChem CID>
10041634

>  <Formula>
C18H25NO4

>  <Molecular Weight>
319.401000

>  <IUPAC Name>
(1-butylpiperidin-4-yl)methyl 1,3-benzodioxole-4-carboxylate

>  <XlogP>
3.6

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCCCN1CCC(CC1)COC(=O)C2=C3C(=CC=C2)OCO3

>  <Isomeric SMILES>
CCCCN1CCC(CC1)COC(=O)C2=C3C(=CC=C2)OCO3

>  <InChI Std. ID>
InChI=1S/C18H25NO4/c1-2-3-9-19-10-7-14(8-11-19)12-21-18(20)15-5-4-6-16-17(15)23-13-22-16/h4-6,14H,2-3,7-13H2,1H3

>  <InChI Key>
DKCWXYBZQVYSFQ-UHFFFAOYSA-N

