
 CHEMBL3230436

 42 41  0  0  0  0  0  0  0  0999 V2000
    3.7211    3.0696    3.4412 C   0  0  0  0  0
    4.9164    2.7903    2.5250 C   0  0  0  0  0
    6.1723    2.5782    3.3718 C   0  0  0  0  0
    4.5786    1.6297    1.6900 N   0  0  0  0  0
    5.6262    1.1980    0.7516 C   0  0  0  0  0
    6.0116    2.2413   -0.3128 C   0  0  0  0  0
    7.0218    1.6551   -1.3087 C   0  0  0  0  0
    7.3798    2.6456   -2.2805 O   0  0  0  0  0
    8.3774    3.5326   -1.9910 C   0  0  0  0  0
    8.4778    4.5969   -2.8925 C   0  0  0  0  0
    9.4575    5.5785   -2.7344 C   0  0  0  0  0
   10.3540    5.4966   -1.6730 C   0  0  0  0  0
   10.2646    4.4366   -0.7725 C   0  0  0  0  0
    9.2766    3.4572   -0.9277 C   0  0  0  0  0
    4.8297    2.6485   -1.0227 O   0  0  0  0  0
   -1.1612   -0.0852   -1.1364 C   0  0  0  0  0
   -1.2270   -1.3000   -1.1063 O   0  0  0  0  0
   -1.8538    0.8722   -0.1343 C   0  0  0  0  0
   -1.3344    1.8362    0.3891 O   0  0  0  0  0
   -3.1377    0.5384    0.0788 O   0  0  0  0  0
   -0.4859    0.5756   -2.0856 O   0  0  0  0  0
    2.8131    3.2641    2.8595 H   0  0  0  0  0
    3.9082    3.9520    4.0630 H   0  0  0  0  0
    3.5212    2.2243    4.1099 H   0  0  0  0  0
    5.0585    3.6757    1.8944 H   0  0  0  0  0
    6.0995    1.6671    3.9755 H   0  0  0  0  0
    6.3237    3.4213    4.0547 H   0  0  0  0  0
    7.0696    2.5066    2.7489 H   0  0  0  0  0
    3.7654    1.8840    1.1185 H   0  0  0  0  0
    5.2231    0.3146    0.2401 H   0  0  0  0  0
    6.5119    0.8515    1.2946 H   0  0  0  0  0
    6.4274    3.1390    0.1557 H   0  0  0  0  0
    6.5382    0.8511   -1.8765 H   0  0  0  0  0
    7.8936    1.2063   -0.8230 H   0  0  0  0  0
    7.7845    4.6633   -3.7275 H   0  0  0  0  0
    9.5212    6.4013   -3.4417 H   0  0  0  0  0
   11.1236    6.2545   -1.5501 H   0  0  0  0  0
   10.9703    4.3688    0.0520 H   0  0  0  0  0
    9.2563    2.6498   -0.2052 H   0  0  0  0  0
    5.1426    3.2075   -1.7593 H   0  0  0  0  0
   -3.4600    1.2143    0.7083 H   0  0  0  0  0
   -0.0970   -0.1253   -2.6478 H   0  0  0  0  0
  1  2  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 25  1  0  0  0
  3 26  1  0  0  0
  3 27  1  0  0  0
  3 28  1  0  0  0
  4  5  1  0  0  0
  4 29  1  0  0  0
  5  6  1  0  0  0
  5 30  1  0  0  0
  5 31  1  0  0  0
  6 15  1  0  0  0
  6  7  1  0  0  0
  6 32  1  0  0  0
  7  8  1  0  0  0
  7 33  1  0  0  0
  7 34  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 35  1  0  0  0
 11 12  2  0  0  0
 11 36  1  0  0  0
 12 13  1  0  0  0
 12 37  1  0  0  0
 13 14  2  0  0  0
 13 38  1  0  0  0
 14 39  1  0  0  0
 15 40  1  0  0  0
 16 21  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 41  1  0  0  0
 21 42  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3230436

>  <PubChem CID>
12226579

>  <Formula>
C14H21NO6

>  <Molecular Weight>
299.323000

>  <IUPAC Name>
oxalic acid;1-phenoxy-3-(propan-2-ylamino)propan-2-ol

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC(C)NCC(COC1=CC=CC=C1)O.C(=O)(C(=O)O)O

>  <Isomeric SMILES>
CC(C)NCC(COC1=CC=CC=C1)O.C(=O)(C(=O)O)O

>  <InChI Std. ID>
InChI=1S/C12H19NO2.C2H2O4/c1-10(2)13-8-11(14)9-15-12-6-4-3-5-7-12;3-1(4)2(5)6/h3-7,10-11,13-14H,8-9H2,1-2H3;(H,3,4)(H,5,6)

>  <InChI Key>
FDZRZOXOWLZBJY-UHFFFAOYSA-N

