
 CHEMBL3948154

 68 72  0  0  0  0  0  0  0  0999 V2000
    2.8356    6.1328    3.2817 C   0  0  0  0  0
    3.6149    4.9831    2.8472 N   0  0  0  0  0
    4.3837    5.2710    1.6311 C   0  0  0  0  0
    5.4277    4.1806    1.3539 C   0  0  0  0  0
    4.9779    2.7827    1.6999 C   0  0  0  0  0
    5.8083    1.6967    1.3856 C   0  0  0  0  0
    5.4581    0.4038    1.7706 C   0  0  0  0  0
    4.2839    0.1859    2.4849 C   0  0  0  0  0
    3.4515    1.2588    2.8043 C   0  0  0  0  0
    3.7797    2.5656    2.4069 C   0  0  0  0  0
    2.8299    3.7276    2.7037 C   0  0  0  0  0
    1.7057    3.7857    1.6405 C   0  0  0  0  0
    0.6963    2.6552    1.7688 C   0  0  0  0  0
    0.7731    1.6836    1.0130 O   0  0  0  0  0
   -0.3054    2.7505    2.7221 N   0  0  0  0  0
   -0.4347    3.7984    3.7268 C   0  0  0  0  0
   -1.8390    4.3832    3.6857 C   0  0  0  0  0
   -2.8740    3.2994    3.8224 C   0  0  0  0  0
   -4.1499    3.6383    4.2780 C   0  0  0  0  0
   -5.1360    2.6799    4.4296 C   0  0  0  0  0
   -4.8455    1.3523    4.1280 C   0  0  0  0  0
   -3.5755    0.9621    3.6457 C   0  0  0  0  0
   -2.5809    1.9607    3.4634 C   0  0  0  0  0
   -1.2213    1.6128    2.8735 C   0  0  0  0  0
   -3.3666   -0.4783    3.3622 C   0  0  0  0  0
   -2.4845   -1.2828    4.1170 C   0  0  0  0  0
   -2.3929   -2.6558    3.8555 C   0  0  0  0  0
   -3.1818   -3.2469    2.8664 C   0  0  0  0  0
   -4.0786   -2.4779    2.1222 C   0  0  0  0  0
   -4.1425   -1.0970    2.3581 C   0  0  0  0  0
   -4.9681   -3.1264    1.0941 C   0  0  0  0  0
   -4.3325   -3.2185   -0.2643 C   0  0  0  0  0
   -4.3744   -2.3705   -1.1408 O   0  0  0  0  0
   -3.6583   -4.3709   -0.4565 O   0  0  0  0  0
   -1.7954   -0.6617    5.1305 O   0  0  0  0  0
   -0.6229   -1.3165    5.6010 C   0  0  0  0  0
   -4.4337    4.9131    4.5816 F   0  0  0  0  0
    3.5022    6.9662    3.5324 H   0  0  0  0  0
    2.2783    5.9016    4.1956 H   0  0  0  0  0
    2.1329    6.4878    2.5218 H   0  0  0  0  0
    4.9188    6.2242    1.7314 H   0  0  0  0  0
    3.7209    5.3855    0.7644 H   0  0  0  0  0
    6.3232    4.3947    1.9519 H   0  0  0  0  0
    5.7152    4.2243    0.2965 H   0  0  0  0  0
    6.7388    1.8579    0.8465 H   0  0  0  0  0
    6.1047   -0.4322    1.5192 H   0  0  0  0  0
    4.0092   -0.8210    2.7862 H   0  0  0  0  0
    2.5329    1.0634    3.3522 H   0  0  0  0  0
    2.3963    3.5210    3.6909 H   0  0  0  0  0
    2.1239    3.7285    0.6266 H   0  0  0  0  0
    1.1498    4.7278    1.6661 H   0  0  0  0  0
    0.2881    4.6002    3.5825 H   0  0  0  0  0
   -0.2225    3.3443    4.7032 H   0  0  0  0  0
   -2.0033    4.9039    2.7345 H   0  0  0  0  0
   -1.9402    5.1134    4.4970 H   0  0  0  0  0
   -6.1183    2.9663    4.7898 H   0  0  0  0  0
   -5.6223    0.6031    4.2754 H   0  0  0  0  0
   -0.6970    0.9114    3.5279 H   0  0  0  0  0
   -1.3699    1.1359    1.8982 H   0  0  0  0  0
   -1.7384   -3.3023    4.4311 H   0  0  0  0  0
   -3.1038   -4.3194    2.6962 H   0  0  0  0  0
   -4.8290   -0.4886    1.7687 H   0  0  0  0  0
   -5.9092   -2.5712    0.9939 H   0  0  0  0  0
   -5.2673   -4.1298    1.4229 H   0  0  0  0  0
   -3.2782   -4.2698   -1.3547 H   0  0  0  0  0
   -0.0732   -0.6059    6.2258 H   0  0  0  0  0
    0.0347   -1.6083    4.7747 H   0  0  0  0  0
   -0.8822   -2.1778    6.2242 H   0  0  0  0  0
  1  2  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  2  3  1  0  0  0
  2 11  1  0  0  0
  3  4  1  0  0  0
  3 41  1  0  0  0
  3 42  1  0  0  0
  4  5  1  0  0  0
  4 43  1  0  0  0
  4 44  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 45  1  0  0  0
  7  8  2  0  0  0
  7 46  1  0  0  0
  8  9  1  0  0  0
  8 47  1  0  0  0
  9 10  2  0  0  0
  9 48  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 49  1  0  0  0
 12 13  1  0  0  0
 12 50  1  0  0  0
 12 51  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 16  1  0  0  0
 15 24  1  0  0  0
 16 17  1  0  0  0
 16 52  1  0  0  0
 16 53  1  0  0  0
 17 18  1  0  0  0
 17 54  1  0  0  0
 17 55  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 37  1  0  0  0
 20 21  2  0  0  0
 20 56  1  0  0  0
 21 22  1  0  0  0
 21 57  1  0  0  0
 22 23  2  0  0  0
 22 25  1  0  0  0
 23 24  1  0  0  0
 24 58  1  0  0  0
 24 59  1  0  0  0
 25 26  2  0  0  0
 25 30  1  0  0  0
 26 27  1  0  0  0
 26 35  1  0  0  0
 27 28  2  0  0  0
 27 60  1  0  0  0
 28 29  1  0  0  0
 28 61  1  0  0  0
 29 30  2  0  0  0
 29 31  1  0  0  0
 30 62  1  0  0  0
 31 32  1  0  0  0
 31 63  1  0  0  0
 31 64  1  0  0  0
 32 34  1  0  0  0
 32 33  2  0  0  0
 34 65  1  0  0  0
 35 36  1  0  0  0
 36 66  1  0  0  0
 36 67  1  0  0  0
 36 68  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3948154

>  <PubChem CID>
89649030

>  <Formula>
C30H31FN2O4

>  <Molecular Weight>
502.586000

>  <IUPAC Name>
2-[3-[5-fluoro-2-[2-(2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)acetyl]-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid

>  <XlogP>
1.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CN1CCC2=CC=CC=C2C1CC(=O)N3CCC4=C(C=CC(=C4C3)C5=C(C=CC(=C5)CC(=O)O)OC)F

>  <Isomeric SMILES>
CN1CCC2=CC=CC=C2C1CC(=O)N3CCC4=C(C=CC(=C4C3)C5=C(C=CC(=C5)CC(=O)O)OC)F

>  <InChI Std. ID>
InChI=1S/C30H31FN2O4/c1-32-13-11-20-5-3-4-6-21(20)27(32)17-29(34)33-14-12-23-25(18-33)22(8-9-26(23)31)24-15-19(16-30(35)36)7-10-28(24)37-2/h3-10,15,27H,11-14,16-18H2,1-2H3,(H,35,36)

>  <InChI Key>
AOKSVOPELCOYGT-UHFFFAOYSA-N

