
 CHEMBL350875

 69 73  0  0  0  0  0  0  0  0999 V2000
    4.2643   -0.4980    2.7213 C   0  0  0  0  0
    3.5507   -0.1637    1.5387 O   0  0  0  0  0
    3.9232    0.9941    0.9088 C   0  0  0  0  0
    2.9508    1.6132    0.1069 C   0  0  0  0  0
    3.2525    2.7633   -0.6358 C   0  0  0  0  0
    4.5352    3.3262   -0.5488 C   0  0  0  0  0
    4.8328    4.5634   -1.3629 C   0  0  0  0  0
    3.6919    5.4738   -1.2937 N   0  0  0  0  0
    2.3870    4.9175   -1.7136 C   0  0  0  0  0
    2.2857    3.3763   -1.6121 C   0  0  0  0  0
    1.9998    5.2632   -3.1666 C   0  0  0  0  0
    0.9466    4.9041   -3.6804 O   0  0  0  0  0
    2.9800    5.9454   -3.8184 O   0  0  0  0  0
    2.6836    6.2402   -5.1840 C   0  0  0  0  0
    3.9478    6.8129   -1.0361 C   0  0  0  0  0
    5.1103    7.2393   -1.1265 O   0  0  0  0  0
    2.8717    7.7802   -0.4919 C   0  0  0  0  0
    1.6089    8.0431   -1.3174 C   0  0  0  0  0
    0.3366    7.5330   -1.0143 C   0  0  0  0  0
   -0.7753    7.8254   -1.8119 C   0  0  0  0  0
   -0.6492    8.6753   -2.9055 C   0  0  0  0  0
    0.5912    9.2233   -3.2096 C   0  0  0  0  0
    1.7082    8.8992   -2.4340 C   0  0  0  0  0
    2.7586    7.6806    1.0339 C   0  0  0  0  0
    3.4442    8.6278    1.8223 C   0  0  0  0  0
    3.4166    8.5694    3.2165 C   0  0  0  0  0
    2.6956    7.5661    3.8533 C   0  0  0  0  0
    2.0295    6.6068    3.0946 C   0  0  0  0  0
    2.0803    6.6491    1.6978 C   0  0  0  0  0
    5.5021    2.7192    0.2605 C   0  0  0  0  0
    5.1995    1.5566    0.9803 C   0  0  0  0  0
    1.6935    1.0642   -0.0050 O   0  0  0  0  0
    0.7842    1.3224    1.0014 C   0  0  0  0  0
   -0.4274    0.6387    0.8907 C   0  0  0  0  0
   -1.4292    0.8136    1.8501 C   0  0  0  0  0
   -1.2544    1.7079    2.9078 C   0  0  0  0  0
   -0.0218    2.3514    3.0411 C   0  0  0  0  0
    0.9844    2.1840    2.0822 C   0  0  0  0  0
   -2.2003    1.7760    3.9369 N   0  0  0  0  0
    4.3215    0.3516    3.4100 H   0  0  0  0  0
    5.2616   -0.8787    2.4805 H   0  0  0  0  0
    3.7154   -1.2994    3.2258 H   0  0  0  0  0
    5.7408    5.0399   -0.9788 H   0  0  0  0  0
    5.0082    4.2952   -2.4111 H   0  0  0  0  0
    1.6328    5.3440   -1.0590 H   0  0  0  0  0
    2.4857    2.9069   -2.5857 H   0  0  0  0  0
    1.2490    3.1221   -1.3620 H   0  0  0  0  0
    2.7114    5.3212   -5.7777 H   0  0  0  0  0
    3.4535    6.9205   -5.5583 H   0  0  0  0  0
    1.7119    6.7342   -5.2813 H   0  0  0  0  0
    3.3834    8.7508   -0.6211 H   0  0  0  0  0
    0.1668    6.8923   -0.1556 H   0  0  0  0  0
   -1.7437    7.3945   -1.5702 H   0  0  0  0  0
   -1.5188    8.9161   -3.5109 H   0  0  0  0  0
    0.6905    9.9080   -4.0473 H   0  0  0  0  0
    2.6657    9.3486   -2.6977 H   0  0  0  0  0
    4.0314    9.4153    1.3519 H   0  0  0  0  0
    3.9636    9.3051    3.7996 H   0  0  0  0  0
    2.6651    7.5247    4.9386 H   0  0  0  0  0
    1.4758    5.8150    3.5927 H   0  0  0  0  0
    1.5841    5.8544    1.1504 H   0  0  0  0  0
    6.5036    3.1398    0.3290 H   0  0  0  0  0
    5.9867    1.0991    1.5711 H   0  0  0  0  0
   -0.5856   -0.0509    0.0658 H   0  0  0  0  0
   -2.3473    0.2391    1.7629 H   0  0  0  0  0
    0.1714    2.9880    3.9002 H   0  0  0  0  0
    1.9198    2.7176    2.2181 H   0  0  0  0  0
   -2.1613    2.6349    4.4760 H   0  0  0  0  0
   -3.1446    1.5509    3.6398 H   0  0  0  0  0
  1  2  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  1 42  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3 31  1  0  0  0
  4  5  1  0  0  0
  4 32  1  0  0  0
  5 10  1  0  0  0
  5  6  2  0  0  0
  6 30  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 43  1  0  0  0
  7 44  1  0  0  0
  8  9  1  0  0  0
  8 15  1  0  0  0
  9 10  1  0  0  0
  9 11  1  0  0  0
  9 45  1  0  0  0
 10 46  1  0  0  0
 10 47  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 14  1  0  0  0
 14 48  1  0  0  0
 14 49  1  0  0  0
 14 50  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 17 24  1  0  0  0
 17 18  1  0  0  0
 17 51  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 52  1  0  0  0
 20 21  2  0  0  0
 20 53  1  0  0  0
 21 22  1  0  0  0
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 22 23  2  0  0  0
 22 55  1  0  0  0
 23 56  1  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 57  1  0  0  0
 26 27  2  0  0  0
 26 58  1  0  0  0
 27 28  1  0  0  0
 27 59  1  0  0  0
 28 29  2  0  0  0
 28 60  1  0  0  0
 29 61  1  0  0  0
 30 31  2  0  0  0
 30 62  1  0  0  0
 31 63  1  0  0  0
 32 33  1  0  0  0
 33 34  2  0  0  0
 33 38  1  0  0  0
 34 35  1  0  0  0
 34 64  1  0  0  0
 35 36  2  0  0  0
 35 65  1  0  0  0
 36 37  1  0  0  0
 36 39  1  0  0  0
 37 38  2  0  0  0
 37 66  1  0  0  0
 38 67  1  0  0  0
 39 68  1  0  0  0
 39 69  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL350875

>  <PubChem CID>
15230316

>  <Formula>
C32H30N2O5

>  <Molecular Weight>
522.601000

>  <IUPAC Name>
methyl 5-(4-aminophenoxy)-2-(2,2-diphenylacetyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-3-carboxylate

>  <XlogP>
5.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
COC1=C(C2=C(CN(C(C2)C(=O)OC)C(=O)C(C3=CC=CC=C3)C4=CC=CC=C4)C=C1)OC5=CC=C(C=C5)N

>  <Isomeric SMILES>
COC1=C(C2=C(CN(C(C2)C(=O)OC)C(=O)C(C3=CC=CC=C3)C4=CC=CC=C4)C=C1)OC5=CC=C(C=C5)N

>  <InChI Std. ID>
InChI=1S/C32H30N2O5/c1-37-28-18-13-23-20-34(31(35)29(21-9-5-3-6-10-21)22-11-7-4-8-12-22)27(32(36)38-2)19-26(23)30(28)39-25-16-14-24(33)15-17-25/h3-18,27,29H,19-20,33H2,1-2H3

>  <InChI Key>
FTKUXUVNESZDSL-UHFFFAOYSA-N

