
 CHEMBL1203608

 61 63  0  0  0  0  0  0  0  0999 V2000
    0.9468    0.3783   -0.6211 C   0  0  0  0  0
    2.2930    0.4725   -0.3381 O   0  0  0  0  0
    3.0102    1.6283   -0.2579 C   0  0  0  0  0
    4.3978    1.5489   -0.0311 C   0  0  0  0  0
    5.0347    0.1808    0.0978 C   0  0  0  0  0
    6.5758    0.1758    0.0183 C   0  0  0  0  0
    7.1153    1.3132    0.9045 C   0  0  0  0  0
    6.6490    2.6794    0.3716 C   0  0  0  0  0
    5.1669    2.7347    0.0735 C   0  0  0  0  0
    4.5480    3.9907   -0.0871 C   0  0  0  0  0
    3.1629    4.0533   -0.3291 C   0  0  0  0  0
    2.4034    2.8878   -0.4083 C   0  0  0  0  0
    5.3082    5.1165    0.0166 O   0  0  0  0  0
    4.8296    6.4105    0.0075 C   0  0  0  0  0
    8.5197    1.3011    0.9931 O   0  0  0  0  0
    7.0777   -1.1359    0.4726 N   0  0  0  0  0
    6.9805   -2.1771   -0.5637 C   0  0  0  0  0
    7.4191   -3.5315    0.0227 C   0  0  0  0  0
    6.4822   -3.9847    1.1452 C   0  0  0  0  0
    5.1718   -4.4501    0.8991 C   0  0  0  0  0
    4.3496   -4.8506    1.9572 C   0  0  0  0  0
    4.8080   -4.7727    3.2720 C   0  0  0  0  0
    6.0942   -4.3005    3.5342 C   0  0  0  0  0
    6.9300   -3.9158    2.4805 C   0  0  0  0  0
    7.6394   -4.5724   -1.0726 C   0  0  0  0  0
    8.8871   -5.2203   -1.1700 C   0  0  0  0  0
    9.1251   -6.1568   -2.1802 C   0  0  0  0  0
    8.1277   -6.4548   -3.1092 C   0  0  0  0  0
    6.8902   -5.8150   -3.0332 C   0  0  0  0  0
    6.6435   -4.8781   -2.0256 C   0  0  0  0  0
    0.6829   -1.5363    3.0695 Cl  0  0  0  0  0
    0.6518   -0.6907   -0.6100 H   0  0  0  0  0
    0.7407    0.7903   -1.6325 H   0  0  0  0  0
    0.3507    0.9159    0.1455 H   0  0  0  0  0
    4.6927   -0.2407    1.0696 H   0  0  0  0  0
    4.6601   -0.4737   -0.7155 H   0  0  0  0  0
    6.9144    0.3869   -1.0234 H   0  0  0  0  0
    6.7080    1.1628    1.9293 H   0  0  0  0  0
    7.1851    2.9570   -0.5628 H   0  0  0  0  0
    6.9116    3.4234    1.1555 H   0  0  0  0  0
    2.6612    5.0031   -0.4508 H   0  0  0  0  0
    1.3412    2.9749   -0.5905 H   0  0  0  0  0
    5.6833    7.1114    0.1091 H   0  0  0  0  0
    4.1423    6.5667    0.8673 H   0  0  0  0  0
    4.3077    6.6281   -0.9482 H   0  0  0  0  0
    8.8811    1.3528    0.0689 H   0  0  0  0  0
    8.0915   -1.0601    0.7209 H   0  0  0  0  0
    7.6562   -1.9073   -1.4073 H   0  0  0  0  0
    5.9473   -2.2651   -0.9570 H   0  0  0  0  0
    8.4148   -3.3444    0.4841 H   0  0  0  0  0
    4.7765   -4.5161   -0.0974 H   0  0  0  0  0
    3.3511   -5.2184    1.7565 H   0  0  0  0  0
    4.1651   -5.0755    4.0887 H   0  0  0  0  0
    6.4450   -4.2302    4.5553 H   0  0  0  0  0
    7.9213   -3.5472    2.7089 H   0  0  0  0  0
    9.6769   -5.0003   -0.4627 H   0  0  0  0  0
   10.0867   -6.6488   -2.2444 H   0  0  0  0  0
    8.3161   -7.1766   -3.8936 H   0  0  0  0  0
    6.1217   -6.0382   -3.7624 H   0  0  0  0  0
    5.6865   -4.3818   -2.0138 H   0  0  0  0  0
    1.1109   -0.2522    3.3145 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  3  1  0  0  0
  3 12  1  0  0  0
  3  4  2  0  0  0
  4  9  1  0  0  0
  4  5  1  0  0  0
  5  6  1  0  0  0
  5 35  1  0  0  0
  5 36  1  0  0  0
  6  7  1  0  0  0
  6 16  1  0  0  0
  6 37  1  0  0  0
  7  8  1  0  0  0
  7 15  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  2  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  2  0  0  0
 11 41  1  0  0  0
 12 42  1  0  0  0
 13 14  1  0  0  0
 14 43  1  0  0  0
 14 44  1  0  0  0
 14 45  1  0  0  0
 15 46  1  0  0  0
 16 17  1  0  0  0
 16 47  1  0  0  0
 17 18  1  0  0  0
 17 48  1  0  0  0
 17 49  1  0  0  0
 18 25  1  0  0  0
 18 19  1  0  0  0
 18 50  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 51  1  0  0  0
 21 22  2  0  0  0
 21 52  1  0  0  0
 22 23  1  0  0  0
 22 53  1  0  0  0
 23 24  2  0  0  0
 23 54  1  0  0  0
 24 55  1  0  0  0
 25 26  2  0  0  0
 25 30  1  0  0  0
 26 27  1  0  0  0
 26 56  1  0  0  0
 27 28  2  0  0  0
 27 57  1  0  0  0
 28 29  1  0  0  0
 28 58  1  0  0  0
 29 30  2  0  0  0
 29 59  1  0  0  0
 30 60  1  0  0  0
 31 61  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1203608

>  <PubChem CID>
49861074

>  <Formula>
C26H30ClNO3

>  <Molecular Weight>
439.980000

>  <IUPAC Name>
(2S,3S)-3-(2,2-diphenylethylamino)-5,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-ol;hydrochloride

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
COC1=C2CC(C(CC2=C(C=C1)OC)O)NCC(C3=CC=CC=C3)C4=CC=CC=C4.Cl

>  <Isomeric SMILES>
COC1=C2C[C@@H]([C@H](CC2=C(C=C1)OC)O)NCC(C3=CC=CC=C3)C4=CC=CC=C4.Cl

>  <InChI Std. ID>
InChI=1S/C26H29NO3.ClH/c1-29-25-13-14-26(30-2)21-16-24(28)23(15-20(21)25)27-17-22(18-9-5-3-6-10-18)19-11-7-4-8-12-19;/h3-14,22-24,27-28H,15-17H2,1-2H3;1H/t23-,24-;/m0./s1

>  <InChI Key>
PDRHRBGJGIOAJG-UKOKCHKQSA-N

