
 CHEMBL171432

 40 41  0  0  0  0  0  0  0  0999 V2000
    6.7149    1.3285   -4.7599 C   0  0  0  0  0
    5.7014    2.2341   -4.0553 C   0  0  0  0  0
    4.3182    2.0352   -4.6797 C   0  0  0  0  0
    5.7476    1.9256   -2.6232 N   0  0  0  0  0
    4.9024    2.8002   -1.7975 C   0  0  0  0  0
    4.9994    2.3748   -0.3192 C   0  0  0  0  0
    4.1855    3.2961    0.6061 C   0  0  0  0  0
    2.8463    3.4121    0.1149 O   0  0  0  0  0
    1.8516    3.8929    0.9363 C   0  0  0  0  0
    2.0111    4.2737    2.2125 C   0  0  0  0  0
    0.8698    4.7137    3.0379 C   0  0  0  0  0
    1.0520    5.1857    4.1492 O   0  0  0  0  0
   -0.5244    4.5373    2.4630 C   0  0  0  0  0
   -1.5107    4.6256    3.1800 O   0  0  0  0  0
   -0.6340    4.2633    1.0198 C   0  0  0  0  0
   -1.8959    4.3158    0.4098 C   0  0  0  0  0
   -2.0139    4.0941   -0.9594 C   0  0  0  0  0
   -0.8777    3.8134   -1.7129 C   0  0  0  0  0
    0.3763    3.7447   -1.0963 C   0  0  0  0  0
    0.5222    3.9674    0.2839 C   0  0  0  0  0
    4.5187    1.0217   -0.2033 O   0  0  0  0  0
    7.7201    1.4625   -4.3449 H   0  0  0  0  0
    6.7656    1.5637   -5.8286 H   0  0  0  0  0
    6.4458    0.2703   -4.6621 H   0  0  0  0  0
    6.0177    3.2728   -4.2106 H   0  0  0  0  0
    3.9256    1.0332   -4.4748 H   0  0  0  0  0
    4.3638    2.1610   -5.7672 H   0  0  0  0  0
    3.5974    2.7684   -4.3044 H   0  0  0  0  0
    5.4482    0.9610   -2.4537 H   0  0  0  0  0
    3.8602    2.7092   -2.1198 H   0  0  0  0  0
    5.2196    3.8429   -1.9066 H   0  0  0  0  0
    6.0469    2.3761    0.0055 H   0  0  0  0  0
    4.6351    4.2947    0.6385 H   0  0  0  0  0
    4.1877    2.8534    1.6081 H   0  0  0  0  0
    2.9606    4.2809    2.7312 H   0  0  0  0  0
   -2.7844    4.5379    0.9987 H   0  0  0  0  0
   -2.9893    4.1426   -1.4376 H   0  0  0  0  0
   -0.9642    3.6435   -2.7840 H   0  0  0  0  0
    1.2420    3.5167   -1.7161 H   0  0  0  0  0
    4.6279    0.7492    0.7233 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 21  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 20  1  0  0  0
 10 11  1  0  0  0
 10 35  1  0  0  0
 11 13  1  0  0  0
 11 12  2  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 36  1  0  0  0
 17 18  2  0  0  0
 17 37  1  0  0  0
 18 19  1  0  0  0
 18 38  1  0  0  0
 19 20  2  0  0  0
 19 39  1  0  0  0
 21 40  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL171432

>  <PubChem CID>
44381395

>  <Formula>
C16H19NO4

>  <Molecular Weight>
289.331000

>  <IUPAC Name>
4-[2-hydroxy-3-(propan-2-ylamino)propoxy]naphthalene-1,2-dione

>  <XlogP>
0.9

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(C)NCC(COC1=CC(=O)C(=O)C2=CC=CC=C21)O

>  <Isomeric SMILES>
CC(C)NCC(COC1=CC(=O)C(=O)C2=CC=CC=C21)O

>  <InChI Std. ID>
InChI=1S/C16H19NO4/c1-10(2)17-8-11(18)9-21-15-7-14(19)16(20)13-6-4-3-5-12(13)15/h3-7,10-11,17-18H,8-9H2,1-2H3

>  <InChI Key>
IVFBLZWKXKCXRZ-UHFFFAOYSA-N

