
 CHEMBL134843

 49 49  0  0  0  0  0  0  0  0999 V2000
    2.1665   -0.4365   -0.4959 C   0  0  0  0  0
    3.6601   -0.3523   -0.1817 C   0  0  0  0  0
    4.4148   -1.3640   -1.0459 C   0  0  0  0  0
    4.1430    1.0964   -0.3866 C   0  0  0  0  0
    5.6123    1.3162   -0.0158 C   0  0  0  0  0
    5.9728    2.7177   -0.2408 N   0  0  0  0  0
    7.3731    2.9694    0.1289 C   0  0  0  0  0
    7.7660    4.4497   -0.0754 C   0  0  0  0  0
    9.2418    4.6398    0.2767 C   0  0  0  0  0
    9.6410    6.0823    0.0092 C   0  0  0  0  0
    8.6018    7.0294    0.5331 C   0  0  0  0  0
    7.3167    6.5776    0.8578 C   0  0  0  0  0
    6.9337    5.2642    0.7722 O   0  0  0  0  0
    6.3590    7.4703    1.3375 C   0  0  0  0  0
    6.6769    8.8174    1.4700 C   0  0  0  0  0
    7.9441    9.2876    1.1416 C   0  0  0  0  0
    8.9059    8.3919    0.6710 C   0  0  0  0  0
    5.7074    9.6603    1.9293 O   0  0  0  0  0
   -1.1290    0.1503   -0.7759 C   0  0  0  0  0
   -1.2242   -1.0451   -0.9656 O   0  0  0  0  0
   -1.4428    0.8585    0.5662 C   0  0  0  0  0
   -1.3143    2.0647    0.6848 O   0  0  0  0  0
   -1.8483    0.0565    1.5498 O   0  0  0  0  0
   -0.7191    1.0549   -1.6917 O   0  0  0  0  0
    1.6062    0.2797    0.1129 H   0  0  0  0  0
    1.7749   -1.4365   -0.2821 H   0  0  0  0  0
    1.9708   -0.2154   -1.5509 H   0  0  0  0  0
    3.7998   -0.6261    0.8714 H   0  0  0  0  0
    4.3606   -1.0973   -2.1072 H   0  0  0  0  0
    3.9903   -2.3656   -0.9294 H   0  0  0  0  0
    5.4684   -1.4238   -0.7598 H   0  0  0  0  0
    3.5215    1.7605    0.2295 H   0  0  0  0  0
    3.9777    1.3931   -1.4307 H   0  0  0  0  0
    6.2521    0.6803   -0.6358 H   0  0  0  0  0
    5.7690    1.0422    1.0340 H   0  0  0  0  0
    5.3793    3.3319    0.3204 H   0  0  0  0  0
    8.0279    2.3384   -0.4828 H   0  0  0  0  0
    7.5189    2.7020    1.1830 H   0  0  0  0  0
    7.5785    4.7287   -1.1219 H   0  0  0  0  0
    9.8816    3.9638   -0.3009 H   0  0  0  0  0
    9.3969    4.4177    1.3410 H   0  0  0  0  0
    9.7473    6.2436   -1.0704 H   0  0  0  0  0
   10.6119    6.2818    0.4774 H   0  0  0  0  0
    5.3656    7.1182    1.5974 H   0  0  0  0  0
    8.2012   10.3370    1.2452 H   0  0  0  0  0
    9.8973    8.7598    0.4156 H   0  0  0  0  0
    6.0649   10.5629    1.9481 H   0  0  0  0  0
   -2.0094    0.6325    2.3237 H   0  0  0  0  0
   -0.7012    1.9556   -1.2938 H   0  0  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 28  1  0  0  0
  3 29  1  0  0  0
  3 30  1  0  0  0
  3 31  1  0  0  0
  4  5  1  0  0  0
  4 32  1  0  0  0
  4 33  1  0  0  0
  5  6  1  0  0  0
  5 34  1  0  0  0
  5 35  1  0  0  0
  6  7  1  0  0  0
  6 36  1  0  0  0
  7  8  1  0  0  0
  7 37  1  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  8 13  1  0  0  0
  8 39  1  0  0  0
  9 10  1  0  0  0
  9 40  1  0  0  0
  9 41  1  0  0  0
 10 11  1  0  0  0
 10 42  1  0  0  0
 10 43  1  0  0  0
 11 17  1  0  0  0
 11 12  2  0  0  0
 12 14  1  0  0  0
 12 13  1  0  0  0
 14 15  2  0  0  0
 14 44  1  0  0  0
 15 16  1  0  0  0
 15 18  1  0  0  0
 16 17  2  0  0  0
 16 45  1  0  0  0
 17 46  1  0  0  0
 18 47  1  0  0  0
 19 24  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 48  1  0  0  0
 24 49  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL134843

>  <PubChem CID>
21479400

>  <Formula>
C17H25NO6

>  <Molecular Weight>
339.388000

>  <IUPAC Name>
2-[(3-methylbutylamino)methyl]-3,4-dihydro-2H-chromen-7-ol;oxalic acid

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC(C)CCNCC1CCC2=C(O1)C=C(C=C2)O.C(=O)(C(=O)O)O

>  <Isomeric SMILES>
CC(C)CCNCC1CCC2=C(O1)C=C(C=C2)O.C(=O)(C(=O)O)O

>  <InChI Std. ID>
InChI=1S/C15H23NO2.C2H2O4/c1-11(2)7-8-16-10-14-6-4-12-3-5-13(17)9-15(12)18-14;3-1(4)2(5)6/h3,5,9,11,14,16-17H,4,6-8,10H2,1-2H3;(H,3,4)(H,5,6)

>  <InChI Key>
AEIFXZHCJWNECR-UHFFFAOYSA-N

