
 N-(5-chloro-2-methylphenyl)-4-(5,7-dioxo-5,7-dihydro-6H-pyrrolo[3,4-b]pyridin-6-yl)butanamide

 41 43  0  0  0  0  0  0  0  0999 V2000
    4.9808    7.2465    3.3460 C   0  0  0  0  0
    5.0590    5.8233    3.8331 C   0  0  0  0  0
    4.6101    4.7296    3.0559 C   0  0  0  0  0
    4.7309    3.4344    3.5746 C   0  0  0  0  0
    5.2785    3.2246    4.8413 C   0  0  0  0  0
    5.7122    4.2957    5.6117 C   0  0  0  0  0
    5.6047    5.5900    5.1084 C   0  0  0  0  0
    5.4229    1.6235    5.4587 Cl  0  0  0  0  0
    4.0608    4.9862    1.7762 N   0  0  0  0  0
    3.4959    4.0807    0.8974 C   0  0  0  0  0
    3.3424    2.8773    1.0696 O   0  0  0  0  0
    3.0679    4.7208   -0.4108 C   0  0  0  0  0
    4.2583    5.0987   -1.2866 C   0  0  0  0  0
    5.1004    3.8821   -1.6817 C   0  0  0  0  0
    6.1971    4.2654   -2.5504 N   0  0  0  0  0
    6.1311    4.2727   -3.9159 C   0  0  0  0  0
    5.2055    3.9741   -4.6449 O   0  0  0  0  0
    7.4148    4.7657   -4.3941 C   0  0  0  0  0
    8.1809    5.0758   -3.2965 C   0  0  0  0  0
    7.3831    4.7880   -2.0962 C   0  0  0  0  0
    7.7043    5.0153   -0.9445 O   0  0  0  0  0
    9.4273    5.5803   -3.3257 N   0  0  0  0  0
    9.9157    5.7671   -4.5763 C   0  0  0  0  0
    9.2076    5.4801   -5.7524 C   0  0  0  0  0
    7.9124    4.9650   -5.6633 C   0  0  0  0  0
    3.9457    7.5124    3.1090 H   0  0  0  0  0
    5.6082    7.3777    2.4585 H   0  0  0  0  0
    5.3312    7.9540    4.1052 H   0  0  0  0  0
    4.4161    2.5639    3.0089 H   0  0  0  0  0
    6.1368    4.1308    6.5982 H   0  0  0  0  0
    5.9529    6.4199    5.7203 H   0  0  0  0  0
    4.0701    5.9511    1.4751 H   0  0  0  0  0
    2.4678    5.6109   -0.1871 H   0  0  0  0  0
    2.4091    4.0224   -0.9404 H   0  0  0  0  0
    4.8897    5.8331   -0.7717 H   0  0  0  0  0
    3.8861    5.5941   -2.1921 H   0  0  0  0  0
    4.4786    3.1473   -2.2041 H   0  0  0  0  0
    5.5287    3.4070   -0.7923 H   0  0  0  0  0
   10.9255    6.1687   -4.6214 H   0  0  0  0  0
    9.6666    5.6613   -6.7205 H   0  0  0  0  0
    7.3241    4.7340   -6.5447 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3  9  1  0  0  0
  4  5  2  0  0  0
  4 29  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 30  1  0  0  0
  7 31  1  0  0  0
  9 10  1  0  0  0
  9 32  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 13  1  0  0  0
 12 33  1  0  0  0
 12 34  1  0  0  0
 13 14  1  0  0  0
 13 35  1  0  0  0
 13 36  1  0  0  0
 14 15  1  0  0  0
 14 37  1  0  0  0
 14 38  1  0  0  0
 15 16  1  0  0  0
 15 20  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 25  1  0  0  0
 18 19  2  0  0  0
 19 20  1  0  0  0
 19 22  1  0  0  0
 20 21  2  0  0  0
 22 23  2  0  0  0
 23 24  1  0  0  0
 23 39  1  0  0  0
 24 25  2  0  0  0
 24 40  1  0  0  0
 25 41  1  0  0  0
M  END

>  <Chemical Name>
N-(5-chloro-2-methylphenyl)-4-(5,7-dioxo-5,7-dihydro-6H-pyrrolo[3,4-b]pyridin-6-yl)butanamide

>  <PubChem CID>
4413149

>  <Formula>
C18H16ClN3O3

>  <Molecular Weight>
357.794000

>  <IUPAC Name>
N-(5-chloro-2-methylphenyl)-4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)butanamide

>  <XlogP>
2.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=C(C=C(C=C1)Cl)NC(=O)CCCN2C(=O)C3=C(C2=O)N=CC=C3

>  <Isomeric SMILES>
CC1=C(C=C(C=C1)Cl)NC(=O)CCCN2C(=O)C3=C(C2=O)N=CC=C3

>  <InChI Std. ID>
InChI=1S/C18H16ClN3O3/c1-11-6-7-12(19)10-14(11)21-15(23)5-3-9-22-17(24)13-4-2-8-20-16(13)18(22)25/h2,4,6-8,10H,3,5,9H2,1H3,(H,21,23)

>  <InChI Key>
BBPATBGFZKKVRQ-UHFFFAOYSA-N

