
 CHEMBL3921330

 37 38  0  0  0  0  0  0  0  0999 V2000
   -2.3139    0.3560   -0.0167 C   0  0  0  0  0
   -2.1266   -1.0133   -0.0435 C   0  0  0  0  0
   -0.8446   -1.5649   -0.0557 C   0  0  0  0  0
    0.2697   -0.6984   -0.0480 C   0  0  0  0  0
    0.1299    0.6945   -0.0217 C   0  0  0  0  0
   -1.1996    1.1960   -0.0030 C   0  0  0  0  0
   -1.4427    2.8882    0.0649 Cl  0  0  0  0  0
    1.4689    1.2426   -0.0181 C   0  0  0  0  0
    2.3780    0.1749    0.0046 C   0  0  0  0  0
    1.6217   -0.9853   -0.0608 N   0  0  0  0  0
    2.1539   -2.3449   -0.1029 C   0  0  0  0  0
    2.4680   -2.8771    1.2835 C   0  0  0  0  0
    2.9437   -4.2887    1.1619 C   0  0  0  0  0
    2.2340   -5.2694    1.0184 O   0  0  0  0  0
    4.2833   -4.3959    1.1654 O   0  0  0  0  0
    3.8281    0.1780    0.0793 C   0  0  0  0  0
    4.5882   -0.7714   -0.0399 O   0  0  0  0  0
    4.3328    1.3937    0.3587 O   0  0  0  0  0
    1.8283    2.7075   -0.0251 C   0  0  0  0  0
    1.9387    3.2830    1.3797 C   0  0  0  0  0
    2.3416    4.7223    1.3073 C   0  0  0  0  0
    3.4788    5.1498    1.1963 O   0  0  0  0  0
    1.2914    5.5627    1.3373 O   0  0  0  0  0
   -3.4949   -2.0590   -0.0564 Cl  0  0  0  0  0
   -3.3157    0.7752   -0.0007 H   0  0  0  0  0
   -0.7223   -2.6442   -0.0695 H   0  0  0  0  0
    3.0252   -2.3577   -0.7642 H   0  0  0  0  0
    1.4182   -2.9821   -0.6063 H   0  0  0  0  0
    1.5844   -2.8707    1.9293 H   0  0  0  0  0
    3.2248   -2.2739    1.7972 H   0  0  0  0  0
    4.4609   -5.3530    1.0497 H   0  0  0  0  0
    5.3005    1.2458    0.3886 H   0  0  0  0  0
    1.1014    3.2742   -0.6149 H   0  0  0  0  0
    2.7619    2.8657   -0.5777 H   0  0  0  0  0
    2.6856    2.7531    1.9822 H   0  0  0  0  0
    0.9954    3.1959    1.9314 H   0  0  0  0  0
    1.6909    6.4546    1.2652 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 25  1  0  0  0
  2  3  1  0  0  0
  2 24  1  0  0  0
  3  4  2  0  0  0
  3 26  1  0  0  0
  4  5  1  0  0  0
  4 10  1  0  0  0
  5  6  2  0  0  0
  5  8  1  0  0  0
  6  7  1  0  0  0
  8  9  2  0  0  0
  8 19  1  0  0  0
  9 10  1  0  0  0
  9 16  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 27  1  0  0  0
 11 28  1  0  0  0
 12 13  1  0  0  0
 12 29  1  0  0  0
 12 30  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 31  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 32  1  0  0  0
 19 20  1  0  0  0
 19 33  1  0  0  0
 19 34  1  0  0  0
 20 21  1  0  0  0
 20 35  1  0  0  0
 20 36  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 37  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3921330

>  <PubChem CID>
71280744

>  <Formula>
C15H13Cl2NO6

>  <Molecular Weight>
374.170000

>  <IUPAC Name>
1,3-bis(2-carboxyethyl)-4,6-dichloroindole-2-carboxylic acid

>  <XlogP>
2.3

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1=C(C=C2C(=C1Cl)C(=C(N2CCC(=O)O)C(=O)O)CCC(=O)O)Cl

>  <Isomeric SMILES>
C1=C(C=C2C(=C1Cl)C(=C(N2CCC(=O)O)C(=O)O)CCC(=O)O)Cl

>  <InChI Std. ID>
InChI=1S/C15H13Cl2NO6/c16-7-5-9(17)13-8(1-2-11(19)20)14(15(23)24)18(10(13)6-7)4-3-12(21)22/h5-6H,1-4H2,(H,19,20)(H,21,22)(H,23,24)

>  <InChI Key>
YMVOSFQQMGHRKY-UHFFFAOYSA-N

