
 CHEMBL3290724

 55 60  0  0  0  0  0  0  0  0999 V2000
   -0.9839    1.1101    0.4417 C   0  0  0  0  0
   -1.2834   -0.1379   -0.3289 C   0  0  0  0  0
    0.1459    0.2223   -0.0162 C   0  0  0  0  0
    0.9699   -0.4591    1.0044 N   0  0  0  0  0
    0.8796   -1.9122    1.0635 C   0  0  0  0  0
    1.4045   -2.3865    2.4074 C   0  0  0  0  0
    2.8318   -2.0803    2.6004 N   0  0  0  0  0
    3.2399   -0.8036    2.0283 C   0  0  0  0  0
    4.5492   -0.3127    2.1747 C   0  0  0  0  0
    4.9288    0.9392    1.6831 C   0  0  0  0  0
    4.0020    1.7439    1.0435 C   0  0  0  0  0
    2.7010    1.2803    0.8619 C   0  0  0  0  0
    2.3009   -0.0026    1.2964 C   0  0  0  0  0
    3.6454   -2.8328    3.4809 C   0  0  0  0  0
    4.8012   -2.5915    3.8113 O   0  0  0  0  0
    3.0958   -4.0616    4.0813 C   0  0  0  0  0
    2.9589   -4.2629    5.4574 C   0  0  0  0  0
    2.4996   -5.4977    5.9223 C   0  0  0  0  0
    2.1838   -6.4810    5.0013 C   0  0  0  0  0
    2.3279   -6.3272    3.6690 N   0  0  0  0  0
    2.8182   -5.1376    3.2453 C   0  0  0  0  0
    3.3860   -3.4120    6.4478 O   0  0  0  0  0
    2.9715   -2.0994    6.4951 C   0  0  0  0  0
    3.8224   -1.1945    7.1547 C   0  0  0  0  0
    3.4920    0.1556    7.2926 C   0  0  0  0  0
    2.2848    0.5529    6.7302 C   0  0  0  0  0
    1.3939   -0.3000    6.0857 C   0  0  0  0  0
    1.7309   -1.6684    5.9994 C   0  0  0  0  0
    0.3063    0.5246    5.6595 C   0  0  0  0  0
    0.6204    1.8042    6.0835 C   0  0  0  0  0
    1.8049    1.8242    6.7399 O   0  0  0  0  0
   -0.8963    0.2096    4.9315 C   0  0  0  0  0
   -1.7307    1.0166    4.5601 O   0  0  0  0  0
   -1.0884   -1.1048    4.6786 O   0  0  0  0  0
    5.3162   -1.7227    7.8544 Cl  0  0  0  0  0
   -1.1172    2.0641   -0.0520 H   0  0  0  0  0
   -1.2335    1.1171    1.4968 H   0  0  0  0  0
   -1.6100   -0.0273   -1.3580 H   0  0  0  0  0
   -1.7678   -0.9490    0.1956 H   0  0  0  0  0
    0.7199    0.5234   -0.8911 H   0  0  0  0  0
   -0.1620   -2.2370    0.9788 H   0  0  0  0  0
    1.4335   -2.3689    0.2334 H   0  0  0  0  0
    1.2017   -3.4534    2.4878 H   0  0  0  0  0
    0.8618   -1.8988    3.2216 H   0  0  0  0  0
    5.3296   -0.8783    2.6687 H   0  0  0  0  0
    5.9520    1.2823    1.8185 H   0  0  0  0  0
    4.2891    2.7256    0.6779 H   0  0  0  0  0
    2.0001    1.9411    0.3600 H   0  0  0  0  0
    2.4166   -5.6942    6.9864 H   0  0  0  0  0
    1.8221   -7.4541    5.3229 H   0  0  0  0  0
    2.9827   -5.0742    2.1721 H   0  0  0  0  0
    4.1360    0.8640    7.7989 H   0  0  0  0  0
    1.0338   -2.3655    5.5481 H   0  0  0  0  0
    0.1181    2.7570    5.9958 H   0  0  0  0  0
   -1.9427   -1.0969    4.2000 H   0  0  0  0  0
  1  3  1  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  3  1  0  0  0
  2 38  1  0  0  0
  2 39  1  0  0  0
  3  4  1  0  0  0
  3 40  1  0  0  0
  4  5  1  0  0  0
  4 13  1  0  0  0
  5  6  1  0  0  0
  5 41  1  0  0  0
  5 42  1  0  0  0
  6  7  1  0  0  0
  6 43  1  0  0  0
  6 44  1  0  0  0
  7  8  1  0  0  0
  7 14  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 45  1  0  0  0
 10 11  2  0  0  0
 10 46  1  0  0  0
 11 12  1  0  0  0
 11 47  1  0  0  0
 12 13  2  0  0  0
 12 48  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 22  1  0  0  0
 18 19  2  0  0  0
 18 49  1  0  0  0
 19 20  1  0  0  0
 19 50  1  0  0  0
 20 21  2  0  0  0
 21 51  1  0  0  0
 22 23  1  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 35  1  0  0  0
 25 26  2  0  0  0
 25 52  1  0  0  0
 26 31  1  0  0  0
 26 27  1  0  0  0
 27 29  1  0  0  0
 27 28  2  0  0  0
 28 53  1  0  0  0
 29 30  2  0  0  0
 29 32  1  0  0  0
 30 31  1  0  0  0
 30 54  1  0  0  0
 32 34  1  0  0  0
 32 33  2  0  0  0
 34 55  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3290724

>  <PubChem CID>
77845060

>  <Formula>
C26H20ClN3O5

>  <Molecular Weight>
489.912000

>  <IUPAC Name>
6-chloro-5-[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)pyridin-4-yl]oxy-1-benzofuran-3-carboxylic acid

>  <XlogP>
4.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1CC1N2CCN(C3=CC=CC=C32)C(=O)C4=C(C=CN=C4)OC5=C(C=C6C(=C5)C(=CO6)C(=O)O)Cl

>  <Isomeric SMILES>
C1CC1N2CCN(C3=CC=CC=C32)C(=O)C4=C(C=CN=C4)OC5=C(C=C6C(=C5)C(=CO6)C(=O)O)Cl

>  <InChI Std. ID>
InChI=1S/C26H20ClN3O5/c27-19-12-23-16(18(14-34-23)26(32)33)11-24(19)35-22-7-8-28-13-17(22)25(31)30-10-9-29(15-5-6-15)20-3-1-2-4-21(20)30/h1-4,7-8,11-15H,5-6,9-10H2,(H,32,33)

>  <InChI Key>
BDBNGUKQXJYWDD-UHFFFAOYSA-N

