
 CHEMBL479644

 50 51  0  0  0  0  0  0  0  0999 V2000
    7.2721    5.4153   -3.1821 C   0  0  0  0  0
    6.8340    3.9393   -3.0750 C   0  0  0  0  0
    5.9313    3.6140   -4.2873 C   0  0  0  0  0
    8.0984    3.0438   -3.1193 C   0  0  0  0  0
    8.9136    3.2956   -2.0067 O   0  0  0  0  0
    6.0978    3.7827   -1.7953 N   0  0  0  0  0
    5.6171    2.4288   -1.4724 C   0  0  0  0  0
    4.9123    2.4101   -0.1086 C   0  0  0  0  0
    5.8440    2.7465    1.0604 C   0  0  0  0  0
    6.3227    4.0413    0.9620 O   0  0  0  0  0
    7.1530    4.6339    1.8645 C   0  0  0  0  0
    7.6242    3.9476    3.0050 C   0  0  0  0  0
    8.4690    4.5829    3.9154 C   0  0  0  0  0
    8.8584    5.9055    3.7115 C   0  0  0  0  0
    8.4030    6.6097    2.5833 C   0  0  0  0  0
    7.5472    5.9678    1.6548 C   0  0  0  0  0
    7.1096    6.6245    0.5813 O   0  0  0  0  0
    7.4417    7.8885    0.3272 C   0  0  0  0  0
    6.9456    8.5185   -0.8204 C   0  0  0  0  0
    7.2855    9.8463   -1.0971 C   0  0  0  0  0
    8.1222   10.5533   -0.2294 C   0  0  0  0  0
    8.6252    9.9369    0.9195 C   0  0  0  0  0
    8.2901    8.5996    1.2074 C   0  0  0  0  0
    8.7750    7.9447    2.3503 C   0  0  0  0  0
    9.5101    8.5284    3.1325 O   0  0  0  0  0
   -1.2384    3.0423   -0.8686 Cl  0  0  0  0  0
    7.9175    5.6973   -2.3226 H   0  0  0  0  0
    6.3863    6.0862   -3.1789 H   0  0  0  0  0
    7.8378    5.5963   -4.1216 H   0  0  0  0  0
    5.0181    4.2470   -4.2757 H   0  0  0  0  0
    5.6222    2.5488   -4.2924 H   0  0  0  0  0
    6.4736    3.8016   -5.2392 H   0  0  0  0  0
    8.6679    3.2524   -4.0535 H   0  0  0  0  0
    7.8127    1.9697   -3.1369 H   0  0  0  0  0
    9.6773    2.6656   -2.0756 H   0  0  0  0  0
    5.2772    4.4347   -1.7872 H   0  0  0  0  0
    6.4555    1.7044   -1.4297 H   0  0  0  0  0
    4.8818    2.0906   -2.2320 H   0  0  0  0  0
    4.5174    1.3840    0.0574 H   0  0  0  0  0
    4.0495    3.1113   -0.1169 H   0  0  0  0  0
    6.6907    2.0252    1.0726 H   0  0  0  0  0
    5.2624    2.6427    2.0029 H   0  0  0  0  0
    7.3411    2.9220    3.1963 H   0  0  0  0  0
    8.8229    4.0461    4.7861 H   0  0  0  0  0
    9.5133    6.3771    4.4340 H   0  0  0  0  0
    6.2956    7.9797   -1.4970 H   0  0  0  0  0
    6.8993   10.3290   -1.9854 H   0  0  0  0  0
    8.3818   11.5813   -0.4475 H   0  0  0  0  0
    9.2721   10.5020    1.5795 H   0  0  0  0  0
   -0.1457    2.3793   -1.3773 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  6  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 30  1  0  0  0
  3 31  1  0  0  0
  3 32  1  0  0  0
  4  5  1  0  0  0
  4 33  1  0  0  0
  4 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 39  1  0  0  0
  8 40  1  0  0  0
  9 10  1  0  0  0
  9 41  1  0  0  0
  9 42  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 43  1  0  0  0
 13 14  2  0  0  0
 13 44  1  0  0  0
 14 15  1  0  0  0
 14 45  1  0  0  0
 15 24  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 17 18  1  0  0  0
 18 23  1  0  0  0
 18 19  2  0  0  0
 19 20  1  0  0  0
 19 46  1  0  0  0
 20 21  2  0  0  0
 20 47  1  0  0  0
 21 22  1  0  0  0
 21 48  1  0  0  0
 22 23  2  0  0  0
 22 49  1  0  0  0
 23 24  1  0  0  0
 24 25  2  0  0  0
 26 50  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL479644

>  <PubChem CID>
44571261

>  <Formula>
C20H24ClNO4

>  <Molecular Weight>
377.865000

>  <IUPAC Name>
4-[3-[(1-hydroxy-2-methylpropan-2-yl)amino]propoxy]xanthen-9-one;hydrochloride

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(C)(CO)NCCCOC1=CC=CC2=C1OC3=CC=CC=C3C2=O.Cl

>  <Isomeric SMILES>
CC(C)(CO)NCCCOC1=CC=CC2=C1OC3=CC=CC=C3C2=O.Cl

>  <InChI Std. ID>
InChI=1S/C20H23NO4.ClH/c1-20(2,13-22)21-11-6-12-24-17-10-5-8-15-18(23)14-7-3-4-9-16(14)25-19(15)17;/h3-5,7-10,21-22H,6,11-13H2,1-2H3;1H

>  <InChI Key>
ABWVUDRXTNDQGY-UHFFFAOYSA-N

