
 CHEMBL2112217

 43 46  0  0  0  0  0  0  0  0999 V2000
   -6.8975   -2.3502   -0.9723 C   0  0  0  0  0
   -5.8382   -3.4720   -0.8707 C   0  0  0  0  0
   -6.3390   -4.6743   -0.1665 N   0  0  0  0  0
   -7.6268   -5.1018   -0.7569 C   0  0  0  0  0
   -8.6591   -3.9587   -0.8677 C   0  0  0  0  0
   -8.1475   -2.7960   -1.6126 N   0  0  0  0  0
   -5.3710   -5.7976   -0.2670 C   0  0  0  0  0
   -4.0147   -5.4683    0.3757 C   0  0  0  0  0
   -3.0791   -5.2109   -0.3996 O   0  0  0  0  0
   -3.9271   -5.3028    1.7582 N   0  0  0  0  0
   -4.9341   -5.7035    2.6680 C   0  0  0  0  0
   -5.2310   -4.9625    3.8079 C   0  0  0  0  0
   -6.2159   -5.4372    4.6902 C   0  0  0  0  0
   -6.8635   -6.6363    4.4303 C   0  0  0  0  0
   -6.5146   -7.3136    3.2821 C   0  0  0  0  0
   -5.5782   -6.8760    2.4116 N   0  0  0  0  0
   -4.6191   -3.6654    4.1363 C   0  0  0  0  0
   -5.2873   -2.8092    4.7153 O   0  0  0  0  0
   -3.2797   -3.4586    3.9589 N   0  0  0  0  0
   -2.3421   -4.3086    3.3597 C   0  0  0  0  0
   -2.6301   -5.2272    2.3423 C   0  0  0  0  0
   -1.6602   -6.0239    1.8191 N   0  0  0  0  0
   -0.3951   -5.8874    2.2639 C   0  0  0  0  0
   -0.0221   -4.9719    3.2250 C   0  0  0  0  0
   -1.0116   -4.1642    3.7718 C   0  0  0  0  0
   -7.1220   -1.9536    0.0257 H   0  0  0  0  0
   -6.4856   -1.5185   -1.5549 H   0  0  0  0  0
   -4.9739   -3.0628   -0.3353 H   0  0  0  0  0
   -5.5071   -3.7322   -1.8850 H   0  0  0  0  0
   -7.4653   -5.5183   -1.7609 H   0  0  0  0  0
   -8.0605   -5.8978   -0.1397 H   0  0  0  0  0
   -9.5546   -4.3319   -1.3776 H   0  0  0  0  0
   -8.9773   -3.6405    0.1324 H   0  0  0  0  0
   -7.9225   -3.1002   -2.5601 H   0  0  0  0  0
   -5.1762   -6.0298   -1.3241 H   0  0  0  0  0
   -5.7774   -6.7225    0.1453 H   0  0  0  0  0
   -6.4742   -4.8686    5.5818 H   0  0  0  0  0
   -7.6208   -7.0248    5.1023 H   0  0  0  0  0
   -6.9888   -8.2551    3.0185 H   0  0  0  0  0
   -2.9412   -2.6500    4.4681 H   0  0  0  0  0
    0.3310   -6.5495    1.8009 H   0  0  0  0  0
    1.0117   -4.8899    3.5417 H   0  0  0  0  0
   -0.7375   -3.4403    4.5347 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  3  1  0  0  0
  2 28  1  0  0  0
  2 29  1  0  0  0
  3  4  1  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 30  1  0  0  0
  4 31  1  0  0  0
  5  6  1  0  0  0
  5 32  1  0  0  0
  5 33  1  0  0  0
  6 34  1  0  0  0
  7  8  1  0  0  0
  7 35  1  0  0  0
  7 36  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 11  1  0  0  0
 10 21  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 17  1  0  0  0
 13 14  2  0  0  0
 13 37  1  0  0  0
 14 15  1  0  0  0
 14 38  1  0  0  0
 15 16  2  0  0  0
 15 39  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 20  1  0  0  0
 19 40  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 22 23  2  0  0  0
 23 24  1  0  0  0
 23 41  1  0  0  0
 24 25  2  0  0  0
 24 42  1  0  0  0
 25 43  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2112217

>  <PubChem CID>
71449073

>  <Formula>
C17H18N6O2

>  <Molecular Weight>
338.371000

>  <IUPAC Name>
11-(2-piperazin-1-ylacetyl)-5H-dipyrido[2,3-b:2',3'-f][1,4]diazepin-6-one

>  <XlogP>
-0.3

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1CN(CCN1)CC(=O)N2C3=C(C=CC=N3)C(=O)NC4=C2N=CC=C4

>  <Isomeric SMILES>
C1CN(CCN1)CC(=O)N2C3=C(C=CC=N3)C(=O)NC4=C2N=CC=C4

>  <InChI Std. ID>
InChI=1S/C17H18N6O2/c24-14(11-22-9-7-18-8-10-22)23-15-12(3-1-5-19-15)17(25)21-13-4-2-6-20-16(13)23/h1-6,18H,7-11H2,(H,21,25)

>  <InChI Key>
NBCWZNPNBJLXDI-UHFFFAOYSA-N

