
 CHEMBL458961

 58 60  0  0  0  0  0  0  0  0999 V2000
   -0.0369    0.9253    3.2314 C   0  0  0  0  0
    0.9265    0.6305    2.2268 O   0  0  0  0  0
    1.7365    1.6833    1.8795 C   0  0  0  0  0
    2.0718    1.8186    0.5211 C   0  0  0  0  0
    2.9297    2.8505    0.1248 C   0  0  0  0  0
    3.4792    3.7300    1.0702 C   0  0  0  0  0
    3.1574    3.5703    2.4213 C   0  0  0  0  0
    2.2956    2.5491    2.8244 C   0  0  0  0  0
    4.3670    4.8654    0.6246 C   0  0  0  0  0
    3.5376    6.1021    0.2557 C   0  0  0  0  0
    4.4145    7.1633   -0.2443 N   0  0  0  0  0
    3.6556    8.3859   -0.5385 C   0  0  0  0  0
    4.5835    9.5727   -0.8503 C   0  0  0  0  0
    5.2836    9.4387   -2.2112 C   0  0  0  0  0
    6.4266   10.3066   -2.2650 O   0  0  0  0  0
    7.5783    9.8507   -1.6796 C   0  0  0  0  0
    8.4294   10.8433   -1.1908 C   0  0  0  0  0
    9.6455   10.5112   -0.5696 C   0  0  0  0  0
   10.0514    9.1689   -0.4984 C   0  0  0  0  0
    9.1803    8.1814   -0.9672 C   0  0  0  0  0
    7.9611    8.5165   -1.5670 C   0  0  0  0  0
   11.2308    8.7838    0.1568 N   0  0  0  0  0
   12.2310    9.8288    0.3314 C   0  0  0  0  0
   11.5873   11.0736    0.9219 C   0  0  0  0  0
   10.5316   11.6093   -0.0397 C   0  0  0  0  0
    3.8041   10.7806   -0.8516 O   0  0  0  0  0
    1.4749    0.9415   -0.3499 O   0  0  0  0  0
    2.1239    0.7494   -1.6000 C   0  0  0  0  0
   -0.6367    1.8009    2.9617 H   0  0  0  0  0
    0.4303    1.0579    4.2119 H   0  0  0  0  0
   -0.7098    0.0652    3.3080 H   0  0  0  0  0
    3.1718    3.0022   -0.9222 H   0  0  0  0  0
    3.5779    4.2384    3.1702 H   0  0  0  0  0
    2.0937    2.4333    3.8838 H   0  0  0  0  0
    4.9709    4.5359   -0.2314 H   0  0  0  0  0
    5.0824    5.1099    1.4211 H   0  0  0  0  0
    2.9947    6.4486    1.1440 H   0  0  0  0  0
    2.7946    5.8435   -0.5086 H   0  0  0  0  0
    4.8921    6.8332   -1.0807 H   0  0  0  0  0
    3.0351    8.6575    0.3250 H   0  0  0  0  0
    2.9658    8.2198   -1.3758 H   0  0  0  0  0
    5.3123    9.6823   -0.0389 H   0  0  0  0  0
    4.6070    9.7924   -2.9990 H   0  0  0  0  0
    5.5359    8.4111   -2.4794 H   0  0  0  0  0
    8.1339   11.8863   -1.2784 H   0  0  0  0  0
    9.4485    7.1317   -0.8725 H   0  0  0  0  0
    7.3542    7.7029   -1.9439 H   0  0  0  0  0
   11.6078    7.9126   -0.2048 H   0  0  0  0  0
   13.0080    9.4593    1.0090 H   0  0  0  0  0
   12.7144   10.0526   -0.6278 H   0  0  0  0  0
   12.3427   11.8430    1.1146 H   0  0  0  0  0
   11.1205   10.8263    1.8843 H   0  0  0  0  0
   11.0224   12.0968   -0.8910 H   0  0  0  0  0
    9.9285   12.3647    0.4776 H   0  0  0  0  0
    4.4325   11.5037   -1.0347 H   0  0  0  0  0
    1.6297   -0.0841   -2.1078 H   0  0  0  0  0
    3.1773    0.4823   -1.4646 H   0  0  0  0  0
    2.0194    1.6315   -2.2400 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
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 27  1  0  0  0
  5  6  2  0  0  0
  5 32  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 33  1  0  0  0
  8 34  1  0  0  0
  9 10  1  0  0  0
  9 35  1  0  0  0
  9 36  1  0  0  0
 10 11  1  0  0  0
 10 37  1  0  0  0
 10 38  1  0  0  0
 11 12  1  0  0  0
 11 39  1  0  0  0
 12 13  1  0  0  0
 12 40  1  0  0  0
 12 41  1  0  0  0
 13 26  1  0  0  0
 13 14  1  0  0  0
 13 42  1  0  0  0
 14 15  1  0  0  0
 14 43  1  0  0  0
 14 44  1  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 45  1  0  0  0
 18 25  1  0  0  0
 18 19  2  0  0  0
 19 20  1  0  0  0
 19 22  1  0  0  0
 20 21  2  0  0  0
 20 46  1  0  0  0
 21 47  1  0  0  0
 22 23  1  0  0  0
 22 48  1  0  0  0
 23 24  1  0  0  0
 23 49  1  0  0  0
 23 50  1  0  0  0
 24 25  1  0  0  0
 24 51  1  0  0  0
 24 52  1  0  0  0
 25 53  1  0  0  0
 25 54  1  0  0  0
 26 55  1  0  0  0
 27 28  1  0  0  0
 28 56  1  0  0  0
 28 57  1  0  0  0
 28 58  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL458961

>  <PubChem CID>
44589139

>  <Formula>
C22H30N2O4

>  <Molecular Weight>
386.492000

>  <IUPAC Name>
1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-(1,2,3,4-tetrahydroquinolin-6-yloxy)propan-2-ol

>  <XlogP>
3.000

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
COC1=C(C=C(C=C1)CCNCC(COC2=CC3=C(C=C2)NCCC3)O)OC

>  <Isomeric SMILES>
COC1=C(C=C(C=C1)CCNCC(COC2=CC3=C(C=C2)NCCC3)O)OC

>  <InChI Std. ID>
InChI=1S/C22H30N2O4/c1-26-21-8-5-16(12-22(21)27-2)9-11-23-14-18(25)15-28-19-6-7-20-17(13-19)4-3-10-24-20/h5-8,12-13,18,23-25H,3-4,9-11,14-15H2,1-2H3

>  <InChI Key>
APXBKQSWPZDMQL-UHFFFAOYSA-N

