
 CHEMBL3093605

 53 56  0  0  0  0  0  0  0  0999 V2000
    2.2486    0.9226   -1.1769 C   0  0  0  0  0
    1.9671    2.3436   -1.6470 C   0  0  0  0  0
    0.5650    2.6054   -1.6291 O   0  0  0  0  0
    0.0375    2.5411   -0.3071 C   0  0  0  0  0
    0.1526    1.1221    0.2360 C   0  0  0  0  0
    1.5940    0.6018    0.1716 C   0  0  0  0  0
    2.4147    1.1283    1.3561 C   0  0  0  0  0
    3.2146    2.0478    1.2327 O   0  0  0  0  0
    2.1066    0.4586    2.5314 N   0  0  0  0  0
    2.6472    0.6662    3.8169 C   0  0  0  0  0
    3.6263    1.6099    4.1192 C   0  0  0  0  0
    4.0922    1.7660    5.4375 C   0  0  0  0  0
    3.5644    1.0034    6.4848 C   0  0  0  0  0
    2.6042    0.0315    6.1639 C   0  0  0  0  0
    2.1550   -0.1380    4.8488 C   0  0  0  0  0
    3.9552    1.1322    7.9311 C   0  0  0  0  0
    3.4503    0.3349    8.7242 O   0  0  0  0  0
    4.8913    2.1937    8.4409 C   0  0  0  0  0
    4.8216    3.3637    7.7570 N   0  0  0  0  0
    5.6408    4.3558    8.1380 C   0  0  0  0  0
    6.5232    4.2793    9.2086 C   0  0  0  0  0
    6.5681    3.0751    9.9537 C   0  0  0  0  0
    7.4218    2.9085   11.0722 C   0  0  0  0  0
    7.4552    1.7261   11.8108 C   0  0  0  0  0
    6.6499    0.6656   11.4400 C   0  0  0  0  0
    5.8124    0.7917   10.3314 C   0  0  0  0  0
    5.7326    1.9909    9.5694 C   0  0  0  0  0
    7.4293    5.4630    9.4600 C   0  0  0  0  0
    8.7462    5.3450    8.7359 C   0  0  0  0  0
    8.9624    4.7689    7.6824 O   0  0  0  0  0
    9.7348    6.0287    9.3424 O   0  0  0  0  0
    1.8305    0.2310   -1.9202 H   0  0  0  0  0
    3.3296    0.7456   -1.1454 H   0  0  0  0  0
    2.3126    2.4627   -2.6793 H   0  0  0  0  0
    2.4889    3.0927   -1.0422 H   0  0  0  0  0
    0.5495    3.2677    0.3341 H   0  0  0  0  0
   -1.0168    2.8325   -0.3571 H   0  0  0  0  0
   -0.2494    1.0850    1.2543 H   0  0  0  0  0
   -0.4707    0.4646   -0.3836 H   0  0  0  0  0
    1.5762   -0.4926    0.2713 H   0  0  0  0  0
    1.4130   -0.2759    2.4660 H   0  0  0  0  0
    4.0538    2.2519    3.3543 H   0  0  0  0  0
    4.8666    2.5085    5.6015 H   0  0  0  0  0
    2.1879   -0.6058    6.9428 H   0  0  0  0  0
    1.4074   -0.9029    4.6561 H   0  0  0  0  0
    5.5740    5.2508    7.5227 H   0  0  0  0  0
    8.0817    3.7063   11.4031 H   0  0  0  0  0
    8.1108    1.6386   12.6734 H   0  0  0  0  0
    6.6658   -0.2625   12.0059 H   0  0  0  0  0
    5.2062   -0.0751   10.0762 H   0  0  0  0  0
    7.6028    5.5947   10.5323 H   0  0  0  0  0
    6.9472    6.3876    9.1197 H   0  0  0  0  0
   10.5119    5.8930    8.7562 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  2 34  1  0  0  0
  2 35  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 36  1  0  0  0
  4 37  1  0  0  0
  5  6  1  0  0  0
  5 38  1  0  0  0
  5 39  1  0  0  0
  6  7  1  0  0  0
  6 40  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 10  1  0  0  0
  9 41  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 42  1  0  0  0
 12 13  2  0  0  0
 12 43  1  0  0  0
 13 14  1  0  0  0
 13 16  1  0  0  0
 14 15  2  0  0  0
 14 44  1  0  0  0
 15 45  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 19  2  0  0  0
 18 27  1  0  0  0
 19 20  1  0  0  0
 20 21  2  0  0  0
 20 46  1  0  0  0
 21 22  1  0  0  0
 21 28  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 47  1  0  0  0
 24 25  2  0  0  0
 24 48  1  0  0  0
 25 26  1  0  0  0
 25 49  1  0  0  0
 26 27  2  0  0  0
 26 50  1  0  0  0
 28 29  1  0  0  0
 28 51  1  0  0  0
 28 52  1  0  0  0
 29 31  1  0  0  0
 29 30  2  0  0  0
 31 53  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3093605

>  <PubChem CID>
72736344

>  <Formula>
C24H22N2O5

>  <Molecular Weight>
418.449000

>  <IUPAC Name>
2-[1-[4-(oxane-4-carbonylamino)benzoyl]isoquinolin-4-yl]acetic acid

>  <XlogP>
2.7

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1COCCC1C(=O)NC2=CC=C(C=C2)C(=O)C3=NC=C(C4=CC=CC=C43)CC(=O)O

>  <Isomeric SMILES>
C1COCCC1C(=O)NC2=CC=C(C=C2)C(=O)C3=NC=C(C4=CC=CC=C43)CC(=O)O

>  <InChI Std. ID>
InChI=1S/C24H22N2O5/c27-21(28)13-17-14-25-22(20-4-2-1-3-19(17)20)23(29)15-5-7-18(8-6-15)26-24(30)16-9-11-31-12-10-16/h1-8,14,16H,9-13H2,(H,26,30)(H,27,28)

>  <InChI Key>
AQVQHJCNMSBQON-UHFFFAOYSA-N

