
 CHEMBL1258452

 51 52  0  0  0  0  0  0  0  0999 V2000
    1.4609   -0.3895   -0.9502 C   0  0  0  0  0
    2.1456    0.7664   -0.2365 C   0  0  0  0  0
    3.6642    0.5978   -0.2569 C   0  0  0  0  0
    4.4180    1.7393    0.4406 C   0  0  0  0  0
    4.2136    3.0949   -0.1105 N   0  0  0  0  0
    4.5249    3.1616   -1.5456 C   0  0  0  0  0
    4.4279    4.5839   -2.1058 C   0  0  0  0  0
    5.3079    5.5667   -1.3321 C   0  0  0  0  0
    4.9239    5.4856    0.1508 C   0  0  0  0  0
    5.0021    4.0548    0.6853 C   0  0  0  0  0
    6.8018    5.2924   -1.5842 C   0  0  0  0  0
    7.6173    6.2118   -0.8442 O   0  0  0  0  0
    7.9235    7.3701   -1.4748 C   0  0  0  0  0
    7.6110    7.6838   -2.6119 O   0  0  0  0  0
    8.6335    8.2757   -0.5357 C   0  0  0  0  0
    8.6128    9.6493   -0.8115 C   0  0  0  0  0
    9.2026   10.5513    0.0772 C   0  0  0  0  0
    9.8644   10.0719    1.2277 C   0  0  0  0  0
    9.8677    8.7003    1.5004 C   0  0  0  0  0
    9.2704    7.8012    0.6164 C   0  0  0  0  0
   10.3248   10.9698    2.2103 N   0  0  0  0  0
    9.2157   11.9173   -0.0800 O   0  0  0  0  0
    8.5305   12.4433   -1.2099 C   0  0  0  0  0
    0.3739   -0.2682   -0.9149 H   0  0  0  0  0
    1.7128   -1.3461   -0.4810 H   0  0  0  0  0
    1.7639   -0.4336   -2.0015 H   0  0  0  0  0
    1.7922    0.8120    0.8000 H   0  0  0  0  0
    1.8545    1.7043   -0.7213 H   0  0  0  0  0
    4.0183    0.4822   -1.2879 H   0  0  0  0  0
    3.9236   -0.3386    0.2541 H   0  0  0  0  0
    5.4877    1.4899    0.4249 H   0  0  0  0  0
    4.1121    1.7412    1.4951 H   0  0  0  0  0
    3.8084    2.5545   -2.1099 H   0  0  0  0  0
    5.5206    2.7486   -1.7469 H   0  0  0  0  0
    4.7023    4.5820   -3.1674 H   0  0  0  0  0
    3.3833    4.9192   -2.0547 H   0  0  0  0  0
    5.0888    6.5863   -1.6742 H   0  0  0  0  0
    5.5626    6.1409    0.7545 H   0  0  0  0  0
    3.8979    5.8572    0.2752 H   0  0  0  0  0
    6.0536    3.7457    0.7368 H   0  0  0  0  0
    4.6250    4.0612    1.7159 H   0  0  0  0  0
    7.0338    5.3355   -2.6555 H   0  0  0  0  0
    7.0931    4.2922   -1.2503 H   0  0  0  0  0
    8.1078    9.9871   -1.7111 H   0  0  0  0  0
   10.3202    8.3267    2.4154 H   0  0  0  0  0
    9.2897    6.7391    0.8492 H   0  0  0  0  0
   11.1237   10.6344    2.7351 H   0  0  0  0  0
   10.4680   11.8957    1.8109 H   0  0  0  0  0
    8.6012   13.5343   -1.1650 H   0  0  0  0  0
    7.4681   12.1787   -1.1902 H   0  0  0  0  0
    9.0038   12.1171   -2.1418 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 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 44  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 21  1  0  0  0
 19 20  2  0  0  0
 19 45  1  0  0  0
 20 46  1  0  0  0
 21 47  1  0  0  0
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 22 23  1  0  0  0
 23 49  1  0  0  0
 23 50  1  0  0  0
 23 51  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1258452

>  <PubChem CID>
49783415

>  <Formula>
C18H28N2O3

>  <Molecular Weight>
320.433000

>  <IUPAC Name>
(1-butylpiperidin-4-yl)methyl 4-amino-3-methoxybenzoate

>  <XlogP>
3.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCCCN1CCC(CC1)COC(=O)C2=CC(=C(C=C2)N)OC

>  <Isomeric SMILES>
CCCCN1CCC(CC1)COC(=O)C2=CC(=C(C=C2)N)OC

>  <InChI Std. ID>
InChI=1S/C18H28N2O3/c1-3-4-9-20-10-7-14(8-11-20)13-23-18(21)15-5-6-16(19)17(12-15)22-2/h5-6,12,14H,3-4,7-11,13,19H2,1-2H3

>  <InChI Key>
DZZIAERGLDKTBT-UHFFFAOYSA-N

