
 CHEMBL542783

 62 62  0  0  0  0  0  0  0  0999 V2000
    3.2017    2.0959    4.0826 C   0  0  0  0  0
    4.1151    1.7335    2.9123 C   0  0  0  0  0
    3.8058    2.6009    1.6794 C   0  0  0  0  0
    4.5881    2.2055    0.4779 N   0  0  0  0  0
    4.1521    2.8947   -0.7599 C   0  0  0  0  0
    2.7268    2.5068   -1.2067 C   0  0  0  0  0
    2.5665    0.9997   -1.4116 C   0  0  0  0  0
    1.2630    0.7302   -1.8476 O   0  0  0  0  0
    6.0697    2.1947    0.6511 C   0  0  0  0  0
    6.7015    3.4886    1.2195 C   0  0  0  0  0
    6.7390    4.6646    0.2741 C   0  0  0  0  0
    5.8086    5.6959    0.4105 C   0  0  0  0  0
    5.8339    6.8189   -0.4435 C   0  0  0  0  0
    6.8483    6.9276   -1.4135 C   0  0  0  0  0
    7.7939    5.8876   -1.5406 C   0  0  0  0  0
    7.7302    4.7605   -0.7132 C   0  0  0  0  0
    6.8883    8.0397   -2.1970 O   0  0  0  0  0
    7.8789    8.3337   -3.1132 C   0  0  0  0  0
    4.8864    7.7957   -0.3577 O   0  0  0  0  0
    3.8034    7.7295    0.5016 C   0  0  0  0  0
    2.8478    8.9020    0.2916 C   0  0  0  0  0
    1.6915    8.8001    1.2614 C   0  0  0  0  0
    0.8169    7.6966    1.2184 C   0  0  0  0  0
   -0.2345    7.5938    2.1344 C   0  0  0  0  0
   -0.4252    8.5892    3.0956 C   0  0  0  0  0
    0.4321    9.6917    3.1401 C   0  0  0  0  0
    1.4871    9.7995    2.2276 C   0  0  0  0  0
    0.8720   -1.5707   -5.1880 Cl  0  0  0  0  0
    3.4420    1.4555    4.9572 H   0  0  0  0  0
    2.1373    1.9318    3.8086 H   0  0  0  0  0
    3.3428    3.1597    4.3704 H   0  0  0  0  0
    3.9587    0.6630    2.6576 H   0  0  0  0  0
    5.1643    1.8758    3.2425 H   0  0  0  0  0
    3.9528    3.6753    1.9147 H   0  0  0  0  0
    2.7273    2.4546    1.4810 H   0  0  0  0  0
    4.8326    2.6230   -1.5966 H   0  0  0  0  0
    4.1845    3.9929   -0.6352 H   0  0  0  0  0
    2.5101    3.0261   -2.1655 H   0  0  0  0  0
    1.9690    2.8619   -0.4790 H   0  0  0  0  0
    2.7496    0.4731   -0.4483 H   0  0  0  0  0
    3.2967    0.6569   -2.1782 H   0  0  0  0  0
    1.2211   -0.2484   -2.0077 H   0  0  0  0  0
    6.5769    1.9069   -0.2951 H   0  0  0  0  0
    6.3142    1.3762    1.3597 H   0  0  0  0  0
    7.7537    3.2775    1.5100 H   0  0  0  0  0
    6.2063    3.7677    2.1710 H   0  0  0  0  0
    5.0521    5.6060    1.1757 H   0  0  0  0  0
    8.5866    5.9417   -2.2765 H   0  0  0  0  0
    8.4680    3.9760   -0.8213 H   0  0  0  0  0
    7.9133    7.5623   -3.9103 H   0  0  0  0  0
    8.8638    8.4036   -2.6035 H   0  0  0  0  0
    7.6596    9.3161   -3.5813 H   0  0  0  0  0
    4.1660    7.7393    1.5534 H   0  0  0  0  0
    3.2506    6.7847    0.3064 H   0  0  0  0  0
    2.4604    8.8980   -0.7502 H   0  0  0  0  0
    3.4105    9.8474    0.4494 H   0  0  0  0  0
    0.9505    6.9155    0.4808 H   0  0  0  0  0
   -0.8987    6.7403    2.1008 H   0  0  0  0  0
   -1.2378    8.5060    3.8054 H   0  0  0  0  0
    0.2820   10.4619    3.8855 H   0  0  0  0  0
    2.1470   10.6559    2.2793 H   0  0  0  0  0
    1.6659   -2.3776   -4.4065 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  2 32  1  0  0  0
  2 33  1  0  0  0
  3  4  1  0  0  0
  3 34  1  0  0  0
  3 35  1  0  0  0
  4  9  1  0  0  0
  4  5  1  0  0  0
  5  6  1  0  0  0
  5 36  1  0  0  0
  5 37  1  0  0  0
  6  7  1  0  0  0
  6 38  1  0  0  0
  6 39  1  0  0  0
  7  8  1  0  0  0
  7 40  1  0  0  0
  7 41  1  0  0  0
  8 42  1  0  0  0
  9 10  1  0  0  0
  9 43  1  0  0  0
  9 44  1  0  0  0
 10 11  1  0  0  0
 10 45  1  0  0  0
 10 46  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 47  1  0  0  0
 13 14  2  0  0  0
 13 19  1  0  0  0
 14 15  1  0  0  0
 14 17  1  0  0  0
 15 16  2  0  0  0
 15 48  1  0  0  0
 16 49  1  0  0  0
 17 18  1  0  0  0
 18 50  1  0  0  0
 18 51  1  0  0  0
 18 52  1  0  0  0
 19 20  1  0  0  0
 20 21  1  0  0  0
 20 53  1  0  0  0
 20 54  1  0  0  0
 21 22  1  0  0  0
 21 55  1  0  0  0
 21 56  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 57  1  0  0  0
 24 25  2  0  0  0
 24 58  1  0  0  0
 25 26  1  0  0  0
 25 59  1  0  0  0
 26 27  2  0  0  0
 26 60  1  0  0  0
 27 61  1  0  0  0
 28 62  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL542783

>  <PubChem CID>
18986871

>  <Formula>
C23H34ClNO3

>  <Molecular Weight>
407.979000

>  <IUPAC Name>
3-[2-[4-methoxy-3-(2-phenylethoxy)phenyl]ethyl-propylamino]propan-1-ol;hydrochloride

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCCN(CCCO)CCC1=CC(=C(C=C1)OC)OCCC2=CC=CC=C2.Cl

>  <Isomeric SMILES>
CCCN(CCCO)CCC1=CC(=C(C=C1)OC)OCCC2=CC=CC=C2.Cl

>  <InChI Std. ID>
InChI=1S/C23H33NO3.ClH/c1-3-14-24(15-7-17-25)16-12-21-10-11-22(26-2)23(19-21)27-18-13-20-8-5-4-6-9-20;/h4-6,8-11,19,25H,3,7,12-18H2,1-2H3;1H

>  <InChI Key>
ABERTBOAFMVQBO-UHFFFAOYSA-N

