
 CHEMBL3628083

 38 41  0  0  0  0  0  0  0  0999 V2000
    1.6202    1.5873    0.6668 C   0  0  0  0  0
    1.6919    0.9054    1.8985 C   0  0  0  0  0
    0.6871    0.0118    2.2847 C   0  0  0  0  0
   -0.3644   -0.1722    1.4053 C   0  0  0  0  0
   -0.4417    0.5074    0.2063 C   0  0  0  0  0
    0.5373    1.3939   -0.1977 C   0  0  0  0  0
   -1.6825    0.1033   -0.4527 C   0  0  0  0  0
   -2.0558    0.5888   -1.5056 O   0  0  0  0  0
   -2.2478   -0.8694    0.3372 N   0  0  0  0  0
   -1.5517   -1.0123    1.5191 C   0  0  0  0  0
   -1.8425   -1.5890    2.5520 O   0  0  0  0  0
   -3.4795   -1.5109    0.0657 C   0  0  0  0  0
   -3.6855   -2.8856    0.2841 C   0  0  0  0  0
   -4.9395   -3.4701    0.0532 C   0  0  0  0  0
   -6.0100   -2.7019   -0.4030 C   0  0  0  0  0
   -5.7982   -1.3464   -0.6699 C   0  0  0  0  0
   -4.5471   -0.7596   -0.4472 C   0  0  0  0  0
   -7.3066   -3.2076   -0.6301 N   0  0  0  0  0
   -7.7948   -4.4564   -0.2952 C   0  0  0  0  0
   -7.1612   -5.3352    0.2783 O   0  0  0  0  0
   -9.1941   -4.6550   -0.6279 C   0  0  0  0  0
  -10.0739   -3.9652   -1.4486 C   0  0  0  0  0
  -11.3381   -4.6022   -1.3727 C   0  0  0  0  0
  -11.2060   -5.6721   -0.5201 C   0  0  0  0  0
   -9.9058   -5.7127   -0.0971 N   0  0  0  0  0
   -2.3850   -3.9713    0.6596 Cl  0  0  0  0  0
    2.4179    2.2729    0.3863 H   0  0  0  0  0
    2.5413    1.0780    2.5582 H   0  0  0  0  0
    0.7258   -0.5144    3.2315 H   0  0  0  0  0
    0.4677    1.9149   -1.1472 H   0  0  0  0  0
   -5.0426   -4.5396    0.2113 H   0  0  0  0  0
   -6.6047   -0.7167   -1.0372 H   0  0  0  0  0
   -4.4354    0.3053   -0.6424 H   0  0  0  0  0
   -7.9822   -2.5515   -0.9947 H   0  0  0  0  0
   -9.8460   -3.0970   -2.0529 H   0  0  0  0  0
  -12.2452   -4.3124   -1.8876 H   0  0  0  0  0
  -11.9197   -6.4133   -0.1861 H   0  0  0  0  0
   -9.5019   -6.3975    0.5320 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 27  1  0  0  0
  2  3  1  0  0  0
  2 28  1  0  0  0
  3  4  2  0  0  0
  3 29  1  0  0  0
  4 10  1  0  0  0
  4  5  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  6 30  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
 10 11  2  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 26  1  0  0  0
 14 15  2  0  0  0
 14 31  1  0  0  0
 15 16  1  0  0  0
 15 18  1  0  0  0
 16 17  2  0  0  0
 16 32  1  0  0  0
 17 33  1  0  0  0
 18 19  1  0  0  0
 18 34  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 22  2  0  0  0
 21 25  1  0  0  0
 22 23  1  0  0  0
 22 35  1  0  0  0
 23 24  2  0  0  0
 23 36  1  0  0  0
 24 25  1  0  0  0
 24 37  1  0  0  0
 25 38  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3628083

>  <PubChem CID>
122193149

>  <Formula>
C19H12ClN3O3

>  <Molecular Weight>
365.773000

>  <IUPAC Name>
N-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]-1H-pyrrole-2-carboxamide

>  <XlogP>
3.0

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1=CC=C2C(=C1)C(=O)N(C2=O)C3=C(C=C(C=C3)NC(=O)C4=CC=CN4)Cl

>  <Isomeric SMILES>
C1=CC=C2C(=C1)C(=O)N(C2=O)C3=C(C=C(C=C3)NC(=O)C4=CC=CN4)Cl

>  <InChI Std. ID>
InChI=1S/C19H12ClN3O3/c20-14-10-11(22-17(24)15-6-3-9-21-15)7-8-16(14)23-18(25)12-4-1-2-5-13(12)19(23)26/h1-10,21H,(H,22,24)

>  <InChI Key>
BTNXCWBPIAGXEU-UHFFFAOYSA-N

