
 CHEMBL3702428

 47 51  0  0  0  0  0  0  0  0999 V2000
    3.8701    4.7390    4.8364 C   0  0  0  0  0
    4.0992    4.0243    3.5606 C   0  0  0  0  0
    4.7918    4.4449    2.4450 C   0  0  0  0  0
    4.7013    3.4190    1.5196 N   0  0  0  0  0
    3.9801    2.4279    2.1525 C   0  0  0  0  0
    3.5967    2.7686    3.3618 N   0  0  0  0  0
    5.2263    3.3350    0.2136 C   0  0  0  0  0
    5.0458    2.2498   -0.4499 N   0  0  0  0  0
    5.6183    2.2349   -1.7982 C   0  0  0  0  0
    7.1405    2.2391   -1.7207 C   0  0  0  0  0
    7.7786    1.2542   -2.1011 O   0  0  0  0  0
    7.7578    3.4267   -1.3021 N   0  0  0  0  0
    9.2047    3.5196   -1.4958 C   0  0  0  0  0
    9.5257    4.6387   -2.4734 C   0  0  0  0  0
    8.9556    5.9514   -1.9705 C   0  0  0  0  0
    9.5532    7.1932   -2.3306 C   0  0  0  0  0
    9.0404    8.3628   -1.7427 C   0  0  0  0  0
    7.9927    8.3188   -0.8311 C   0  0  0  0  0
    7.3895    7.1034   -0.5220 C   0  0  0  0  0
    7.8169    5.9008   -1.1124 C   0  0  0  0  0
    7.1080    4.5855   -0.8586 C   0  0  0  0  0
    5.9095    4.5710   -0.2439 C   0  0  0  0  0
   10.6821    7.3272   -3.2835 C   0  0  0  0  0
   11.8099    8.0986   -2.9612 C   0  0  0  0  0
   12.8291    8.2385   -3.8907 C   0  0  0  0  0
   12.8188    7.6577   -5.1062 N   0  0  0  0  0
   11.7333    6.9191   -5.4101 C   0  0  0  0  0
   10.6550    6.7405   -4.5546 C   0  0  0  0  0
    2.9518    5.3314    4.7773 H   0  0  0  0  0
    4.7021    5.4132    5.0634 H   0  0  0  0  0
    3.7715    4.0323    5.6657 H   0  0  0  0  0
    5.3279    5.3616    2.2584 H   0  0  0  0  0
    3.7667    1.4821    1.6684 H   0  0  0  0  0
    5.3049    1.3108   -2.2960 H   0  0  0  0  0
    5.2554    3.0591   -2.4234 H   0  0  0  0  0
    9.6280    2.5814   -1.8691 H   0  0  0  0  0
    9.6607    3.7039   -0.5135 H   0  0  0  0  0
    9.0929    4.4149   -3.4555 H   0  0  0  0  0
   10.6151    4.6952   -2.5683 H   0  0  0  0  0
    9.4627    9.3347   -1.9931 H   0  0  0  0  0
    7.6356    9.2382   -0.3712 H   0  0  0  0  0
    6.5790    7.1386    0.1982 H   0  0  0  0  0
    5.3830    5.4809    0.0146 H   0  0  0  0  0
   11.8986    8.5937   -1.9999 H   0  0  0  0  0
   13.7046    8.8430   -3.6734 H   0  0  0  0  0
   11.7457    6.4617   -6.3956 H   0  0  0  0  0
    9.8057    6.1574   -4.8915 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  2  0  0  0
  2  6  1  0  0  0
  3  4  1  0  0  0
  3 32  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 33  1  0  0  0
  7  8  2  0  0  0
  7 22  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 34  1  0  0  0
  9 35  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 13  1  0  0  0
 12 21  1  0  0  0
 13 14  1  0  0  0
 13 36  1  0  0  0
 13 37  1  0  0  0
 14 15  1  0  0  0
 14 38  1  0  0  0
 14 39  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 23  1  0  0  0
 17 18  2  0  0  0
 17 40  1  0  0  0
 18 19  1  0  0  0
 18 41  1  0  0  0
 19 20  2  0  0  0
 19 42  1  0  0  0
 20 21  1  0  0  0
 21 22  2  0  0  0
 22 43  1  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 44  1  0  0  0
 25 26  2  0  0  0
 25 45  1  0  0  0
 26 27  1  0  0  0
 27 28  2  0  0  0
 27 46  1  0  0  0
 28 47  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3702428

>  <PubChem CID>
73335643

>  <Formula>
C22H19N5O

>  <Molecular Weight>
369.428000

>  <IUPAC Name>
2-(4-methylimidazol-1-yl)-9-pyridin-4-yl-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one

>  <XlogP>
2.0

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=CN(C=N1)C2=NCC(=O)N3CCC4=C(C=CC=C4C3=C2)C5=CC=NC=C5

>  <Isomeric SMILES>
CC1=CN(C=N1)C2=NCC(=O)N3CCC4=C(C=CC=C4C3=C2)C5=CC=NC=C5

>  <InChI Std. ID>
InChI=1S/C22H19N5O/c1-15-13-26(14-25-15)21-11-20-19-4-2-3-17(16-5-8-23-9-6-16)18(19)7-10-27(20)22(28)12-24-21/h2-6,8-9,11,13-14H,7,10,12H2,1H3

>  <InChI Key>
CAVPDUPKFCVXKI-UHFFFAOYSA-N

