
 CHEMBL1800961

 48 50  0  0  0  0  0  0  0  0999 V2000
    2.4794    1.5035    0.0021 C   0  0  0  0  0
    2.6182    0.3753   -1.0297 C   0  0  0  0  0
    2.1695   -0.9829   -0.4357 C   0  0  0  0  0
    2.9225   -1.4376    0.7943 C   0  0  0  0  0
    2.2255   -1.6950    1.9843 C   0  0  0  0  0
    2.8858   -2.1688    3.1291 C   0  0  0  0  0
    2.1857   -2.4390    4.3159 C   0  0  0  0  0
    2.8519   -2.9206    5.4432 C   0  0  0  0  0
    4.2262   -3.1357    5.3991 C   0  0  0  0  0
    4.9369   -2.8695    4.2272 C   0  0  0  0  0
    4.2805   -2.3872    3.0833 C   0  0  0  0  0
    4.9749   -2.1253    1.8921 C   0  0  0  0  0
    4.3029   -1.6617    0.7578 C   0  0  0  0  0
    1.8110    0.7692   -2.2087 N   0  0  0  0  0
    1.9914   -0.1445   -3.3569 C   0  0  0  0  0
    1.1448    0.3346   -4.5621 C   0  0  0  0  0
    1.2085   -0.6600   -5.6989 C   0  0  0  0  0
    2.2527   -0.5813   -6.6339 C   0  0  0  0  0
    2.3573   -1.5260   -7.6510 C   0  0  0  0  0
    1.4376   -2.5617   -7.7622 C   0  0  0  0  0
    0.4018   -2.6415   -6.8395 C   0  0  0  0  0
    0.2796   -1.7074   -5.8125 C   0  0  0  0  0
   -0.4864   -3.6692   -6.9692 O   0  0  0  0  0
    3.3970   -1.4014   -8.5253 O   0  0  0  0  0
   -0.2089    0.5193   -4.1307 O   0  0  0  0  0
    2.7759    2.4683   -0.4258 H   0  0  0  0  0
    3.1232    1.3311    0.8706 H   0  0  0  0  0
    1.4470    1.5951    0.3577 H   0  0  0  0  0
    3.6733    0.3245   -1.3265 H   0  0  0  0  0
    2.2928   -1.7833   -1.1750 H   0  0  0  0  0
    1.0942   -0.9383   -0.2163 H   0  0  0  0  0
    1.1491   -1.5344    2.0172 H   0  0  0  0  0
    1.1110   -2.2796    4.3678 H   0  0  0  0  0
    2.2964   -3.1291    6.3537 H   0  0  0  0  0
    4.7460   -3.5130    6.2757 H   0  0  0  0  0
    6.0098   -3.0469    4.2115 H   0  0  0  0  0
    6.0482   -2.2932    1.8355 H   0  0  0  0  0
    4.8680   -1.4912   -0.1555 H   0  0  0  0  0
    2.1011    1.7074   -2.4953 H   0  0  0  0  0
    1.6420   -1.1448   -3.0802 H   0  0  0  0  0
    3.0487   -0.2125   -3.6380 H   0  0  0  0  0
    1.4978    1.3138   -4.9076 H   0  0  0  0  0
    2.9928    0.2129   -6.5736 H   0  0  0  0  0
    1.5095   -3.3062   -8.5473 H   0  0  0  0  0
   -0.5306   -1.7814   -5.0914 H   0  0  0  0  0
   -1.1739   -3.5653   -6.2899 H   0  0  0  0  0
    3.3259   -2.1110   -9.1856 H   0  0  0  0  0
   -0.1280    0.8281   -3.2055 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2 14  1  0  0  0
  2  3  1  0  0  0
  2 29  1  0  0  0
  3  4  1  0  0  0
  3 30  1  0  0  0
  3 31  1  0  0  0
  4 13  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  5 32  1  0  0  0
  6 11  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  7 33  1  0  0  0
  8  9  2  0  0  0
  8 34  1  0  0  0
  9 10  1  0  0  0
  9 35  1  0  0  0
 10 11  2  0  0  0
 10 36  1  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 12 37  1  0  0  0
 13 38  1  0  0  0
 14 15  1  0  0  0
 14 39  1  0  0  0
 15 16  1  0  0  0
 15 40  1  0  0  0
 15 41  1  0  0  0
 16 25  1  0  0  0
 16 17  1  0  0  0
 16 42  1  0  0  0
 17 22  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 18 43  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 44  1  0  0  0
 21 22  2  0  0  0
 21 23  1  0  0  0
 22 45  1  0  0  0
 23 46  1  0  0  0
 24 47  1  0  0  0
 25 48  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1800961

>  <PubChem CID>
53379897

>  <Formula>
C21H23NO3

>  <Molecular Weight>
337.419000

>  <IUPAC Name>
5-[(1R)-1-hydroxy-2-[[(2R)-1-naphthalen-2-ylpropan-2-yl]amino]ethyl]benzene-1,3-diol

>  <XlogP>
3.900

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC(CC1=CC2=CC=CC=C2C=C1)NCC(C3=CC(=CC(=C3)O)O)O

>  <Isomeric SMILES>
C[C@H](CC1=CC2=CC=CC=C2C=C1)NC[C@@H](C3=CC(=CC(=C3)O)O)O

>  <InChI Std. ID>
InChI=1S/C21H23NO3/c1-14(8-15-6-7-16-4-2-3-5-17(16)9-15)22-13-21(25)18-10-19(23)12-20(24)11-18/h2-7,9-12,14,21-25H,8,13H2,1H3/t14-,21+/m1/s1

>  <InChI Key>
LGUXLVJQUKRZBO-SZNDQCEHSA-N

