
 CHEMBL484590

 46 48  0  0  0  0  0  0  0  0999 V2000
   -0.2007    0.4832    3.7478 C   0  0  0  0  0
    0.0640   -0.8444    3.4162 C   0  0  0  0  0
   -0.7940   -1.5612    2.5779 C   0  0  0  0  0
   -1.9178   -0.8920    2.0811 C   0  0  0  0  0
   -2.1978    0.4403    2.3758 C   0  0  0  0  0
   -1.3274    1.1382    3.2351 C   0  0  0  0  0
   -3.3870    0.7859    1.6696 C   0  0  0  0  0
   -3.8173   -0.3306    0.9734 C   0  0  0  0  0
   -2.9275   -1.3407    1.2672 N   0  0  0  0  0
   -4.9459   -0.5676    0.0982 C   0  0  0  0  0
   -5.3161   -1.7164   -0.1294 O   0  0  0  0  0
   -5.4709    0.5685   -0.4841 N   0  0  0  0  0
   -6.5121    0.6340   -1.4475 C   0  0  0  0  0
   -7.3903   -0.4411   -1.6487 C   0  0  0  0  0
   -8.3710   -0.4005   -2.6422 C   0  0  0  0  0
   -8.4814    0.7113   -3.4649 C   0  0  0  0  0
   -7.6403    1.8053   -3.2649 C   0  0  0  0  0
   -6.6809    1.7997   -2.2324 C   0  0  0  0  0
   -5.8406    3.0198   -1.9861 C   0  0  0  0  0
   -4.7979    2.9495   -1.3423 O   0  0  0  0  0
   -6.3240    4.2167   -2.4643 N   0  0  0  0  0
   -5.6604    5.5041   -2.2119 C   0  0  0  0  0
   -4.4584    5.6994   -3.1204 C   0  0  0  0  0
   -3.7851    7.0014   -2.8130 C   0  0  0  0  0
   -3.0778    7.2438   -1.8518 O   0  0  0  0  0
   -4.0757    7.9593   -3.7143 O   0  0  0  0  0
   -6.7202    6.5709   -2.4837 C   0  0  0  0  0
   -7.6754    6.4473   -3.2387 O   0  0  0  0  0
   -6.5382    7.7075   -1.7869 O   0  0  0  0  0
    0.4767    1.0193    4.4079 H   0  0  0  0  0
    0.9493   -1.3325    3.8175 H   0  0  0  0  0
   -0.5902   -2.5964    2.3243 H   0  0  0  0  0
   -1.5226    2.1740    3.4947 H   0  0  0  0  0
   -3.8722    1.7536    1.6851 H   0  0  0  0  0
   -3.0103   -2.2798    0.9002 H   0  0  0  0  0
   -4.9102    1.4180   -0.3952 H   0  0  0  0  0
   -7.3446   -1.3343   -1.0315 H   0  0  0  0  0
   -9.0352   -1.2509   -2.7775 H   0  0  0  0  0
   -9.2229    0.7284   -4.2601 H   0  0  0  0  0
   -7.7409    2.6440   -3.9476 H   0  0  0  0  0
   -7.2525    4.2747   -2.8693 H   0  0  0  0  0
   -5.3856    5.5361   -1.1512 H   0  0  0  0  0
   -4.7453    5.6766   -4.1792 H   0  0  0  0  0
   -3.7175    4.9022   -2.9900 H   0  0  0  0  0
   -3.6015    8.7519   -3.3824 H   0  0  0  0  0
   -7.2936    8.2787   -2.0435 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  2 31  1  0  0  0
  3  4  2  0  0  0
  3 32  1  0  0  0
  4  9  1  0  0  0
  4  5  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  6 33  1  0  0  0
  7  8  2  0  0  0
  7 34  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 35  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 13  1  0  0  0
 12 36  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 37  1  0  0  0
 15 16  2  0  0  0
 15 38  1  0  0  0
 16 17  1  0  0  0
 16 39  1  0  0  0
 17 18  2  0  0  0
 17 40  1  0  0  0
 18 19  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 22  1  0  0  0
 21 41  1  0  0  0
 22 27  1  0  0  0
 22 23  1  0  0  0
 22 42  1  0  0  0
 23 24  1  0  0  0
 23 43  1  0  0  0
 23 44  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 45  1  0  0  0
 27 29  1  0  0  0
 27 28  2  0  0  0
 29 46  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL484590

>  <PubChem CID>
44591827

>  <Formula>
C20H17N3O6

>  <Molecular Weight>
395.371000

>  <IUPAC Name>
2-[[2-(1H-indole-2-carbonylamino)benzoyl]amino]butanedioic acid

>  <XlogP>
2.2

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1=CC=C2C(=C1)C=C(N2)C(=O)NC3=CC=CC=C3C(=O)NC(CC(=O)O)C(=O)O

>  <Isomeric SMILES>
C1=CC=C2C(=C1)C=C(N2)C(=O)NC3=CC=CC=C3C(=O)NC(CC(=O)O)C(=O)O

>  <InChI Std. ID>
InChI=1S/C20H17N3O6/c24-17(25)10-16(20(28)29)23-18(26)12-6-2-4-8-14(12)22-19(27)15-9-11-5-1-3-7-13(11)21-15/h1-9,16,21H,10H2,(H,22,27)(H,23,26)(H,24,25)(H,28,29)

>  <InChI Key>
BGDXBFDCKRFEBS-UHFFFAOYSA-N

