
 CHEMBL2205150

 53 57  0  0  0  0  0  0  0  0999 V2000
    1.2022   -0.1702   -1.4698 C   0  0  0  0  0
    2.2107   -0.1449   -0.3677 C   0  0  0  0  0
    2.7875    0.9343    0.3009 C   0  0  0  0  0
    3.8499    0.4011    1.1061 C   0  0  0  0  0
    4.8464    0.9869    1.9179 C   0  0  0  0  0
    5.7645    0.1764    2.5925 C   0  0  0  0  0
    5.6887   -1.2071    2.4888 C   0  0  0  0  0
    4.7015   -1.8147    1.7080 C   0  0  0  0  0
    3.7990   -0.9903    1.0125 C   0  0  0  0  0
    2.7491   -1.2991    0.1697 N   0  0  0  0  0
    2.3033   -2.6537   -0.1086 C   0  0  0  0  0
    1.3172   -3.1290    0.9214 C   0  0  0  0  0
    1.5691   -3.7806    1.9230 O   0  0  0  0  0
    0.0426   -2.7657    0.6558 O   0  0  0  0  0
    2.4492    2.3491    0.1483 C   0  0  0  0  0
    3.4520    3.1503   -0.0490 N   0  0  0  0  0
    3.2133    4.4891   -0.2652 N   0  0  0  0  0
    1.9449    5.0399   -0.4042 C   0  0  0  0  0
    1.7252    6.2150   -0.6887 O   0  0  0  0  0
    0.8092    4.1425   -0.1188 C   0  0  0  0  0
   -0.4991    4.6484   -0.1189 C   0  0  0  0  0
   -1.5638    3.8322    0.2616 C   0  0  0  0  0
   -1.3207    2.5221    0.6677 C   0  0  0  0  0
   -0.0172    2.0181    0.6638 C   0  0  0  0  0
    1.0498    2.8172    0.2275 C   0  0  0  0  0
    4.3894    5.3402   -0.4052 C   0  0  0  0  0
    4.9812    5.3105   -1.7931 C   0  0  0  0  0
    4.5807    6.2437   -2.7597 C   0  0  0  0  0
    5.1442    6.2247   -4.0364 C   0  0  0  0  0
    6.1044    5.2682   -4.3616 C   0  0  0  0  0
    6.4959    4.3232   -3.4144 C   0  0  0  0  0
    5.9331    4.3403   -2.1379 C   0  0  0  0  0
    1.5391   -0.8117   -2.2901 H   0  0  0  0  0
    1.0477    0.8254   -1.8964 H   0  0  0  0  0
    0.2394   -0.5423   -1.1069 H   0  0  0  0  0
    4.9156    2.0685    2.0031 H   0  0  0  0  0
    6.5403    0.6350    3.2001 H   0  0  0  0  0
    6.4063   -1.8261    3.0213 H   0  0  0  0  0
    4.6527   -2.8975    1.6456 H   0  0  0  0  0
    3.1671   -3.3237   -0.1192 H   0  0  0  0  0
    1.8586   -2.7095   -1.1048 H   0  0  0  0  0
   -0.4692   -3.1201    1.4147 H   0  0  0  0  0
   -0.6864    5.6840   -0.3970 H   0  0  0  0  0
   -2.5767    4.2266    0.2645 H   0  0  0  0  0
   -2.1457    1.8922    0.9928 H   0  0  0  0  0
    0.1445    1.0008    1.0101 H   0  0  0  0  0
    5.1370    5.0154    0.3295 H   0  0  0  0  0
    4.1332    6.3718   -0.1358 H   0  0  0  0  0
    3.8258    6.9902   -2.5182 H   0  0  0  0  0
    4.8308    6.9553   -4.7766 H   0  0  0  0  0
    6.5430    5.2546   -5.3554 H   0  0  0  0  0
    7.2365    3.5699   -3.6694 H   0  0  0  0  0
    6.2345    3.5904   -1.4091 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2 10  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 15  1  0  0  0
  4  9  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  5 36  1  0  0  0
  6  7  2  0  0  0
  6 37  1  0  0  0
  7  8  1  0  0  0
  7 38  1  0  0  0
  8  9  2  0  0  0
  8 39  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 40  1  0  0  0
 11 41  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 42  1  0  0  0
 15 16  2  0  0  0
 15 25  1  0  0  0
 16 17  1  0  0  0
 17 18  1  0  0  0
 17 26  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 43  1  0  0  0
 22 23  2  0  0  0
 22 44  1  0  0  0
 23 24  1  0  0  0
 23 45  1  0  0  0
 24 25  2  0  0  0
 24 46  1  0  0  0
 26 27  1  0  0  0
 26 47  1  0  0  0
 26 48  1  0  0  0
 27 28  2  0  0  0
 27 32  1  0  0  0
 28 29  1  0  0  0
 28 49  1  0  0  0
 29 30  2  0  0  0
 29 50  1  0  0  0
 30 31  1  0  0  0
 30 51  1  0  0  0
 31 32  2  0  0  0
 31 52  1  0  0  0
 32 53  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2205150

>  <PubChem CID>
60153792

>  <Formula>
C26H21N3O3

>  <Molecular Weight>
423.472000

>  <IUPAC Name>
2-[3-(3-benzyl-4-oxophthalazin-1-yl)-2-methylindol-1-yl]acetic acid

>  <XlogP>
4.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=C(C2=CC=CC=C2N1CC(=O)O)C3=NN(C(=O)C4=CC=CC=C43)CC5=CC=CC=C5

>  <Isomeric SMILES>
CC1=C(C2=CC=CC=C2N1CC(=O)O)C3=NN(C(=O)C4=CC=CC=C43)CC5=CC=CC=C5

>  <InChI Std. ID>
InChI=1S/C26H21N3O3/c1-17-24(21-13-7-8-14-22(21)28(17)16-23(30)31)25-19-11-5-6-12-20(19)26(32)29(27-25)15-18-9-3-2-4-10-18/h2-14H,15-16H2,1H3,(H,30,31)

>  <InChI Key>
AUNFSGBNGQTFLQ-UHFFFAOYSA-N

