
 CHEMBL3628092

 36 39  0  0  0  0  0  0  0  0999 V2000
    1.5397    1.7066    0.6230 C   0  0  0  0  0
    1.7000    0.9249    1.7859 C   0  0  0  0  0
    0.7381   -0.0220    2.1509 C   0  0  0  0  0
   -0.3628   -0.1541    1.3267 C   0  0  0  0  0
   -0.5309    0.6272    0.1998 C   0  0  0  0  0
    0.4081    1.5641   -0.1864 C   0  0  0  0  0
   -1.8049    0.2566   -0.4136 C   0  0  0  0  0
   -2.2518    0.8125   -1.4004 O   0  0  0  0  0
   -2.3023   -0.7892    0.3268 N   0  0  0  0  0
   -1.5212   -1.0379    1.4327 C   0  0  0  0  0
   -1.7198   -1.7443    2.4041 O   0  0  0  0  0
   -3.5190   -1.4523    0.0491 C   0  0  0  0  0
   -3.6230   -2.8529    0.0311 C   0  0  0  0  0
   -4.8463   -3.4739   -0.2579 C   0  0  0  0  0
   -5.9875   -2.7167   -0.5274 C   0  0  0  0  0
   -5.8876   -1.3225   -0.5100 C   0  0  0  0  0
   -4.6629   -0.6966   -0.2457 C   0  0  0  0  0
   -7.2402   -3.2748   -0.8421 N   0  0  0  0  0
   -7.5569   -4.6127   -0.9988 C   0  0  0  0  0
   -6.7898   -5.5615   -0.8816 O   0  0  0  0  0
   -8.9605   -4.8260   -1.3486 C   0  0  0  0  0
   -9.8604   -3.8294   -1.4964 N   0  0  0  0  0
  -10.9722   -4.5217   -1.8153 N   0  0  0  0  0
  -10.8857   -5.8581   -1.8962 N   0  0  0  0  0
   -9.5986   -6.0572   -1.5996 C   0  0  0  0  0
   -2.2407   -3.8904    0.1715 Cl  0  0  0  0  0
    2.3070    2.4312    0.3551 H   0  0  0  0  0
    2.5851    1.0606    2.4054 H   0  0  0  0  0
    0.8476   -0.6302    3.0434 H   0  0  0  0  0
    0.2720    2.1601   -1.0832 H   0  0  0  0  0
   -4.8693   -4.5585   -0.2869 H   0  0  0  0  0
   -6.7560   -0.6994   -0.7135 H   0  0  0  0  0
   -4.6227    0.3912   -0.2459 H   0  0  0  0  0
   -8.0213   -2.6445   -1.0102 H   0  0  0  0  0
  -11.8561   -4.0478   -1.9912 H   0  0  0  0  0
   -9.1843   -7.0569   -1.5777 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
 23 24  1  0  0  0
 23 35  1  0  0  0
 24 25  2  0  0  0
 25 36  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3628092

>  <PubChem CID>
122193158

>  <Formula>
C17H10ClN5O3

>  <Molecular Weight>
367.749000

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

>  <XlogP>
1.9

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

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

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

>  <InChI Std. ID>
InChI=1S/C17H10ClN5O3/c18-12-7-9(20-15(24)13-8-19-22-21-13)5-6-14(12)23-16(25)10-3-1-2-4-11(10)17(23)26/h1-8H,(H,20,24)(H,19,21,22)

>  <InChI Key>
AMDFLGLICMQTET-UHFFFAOYSA-N

