
 CHEMBL68709

 56 60  0  0  0  0  0  0  0  0999 V2000
   -0.3332   -1.0008    2.2017 C   0  0  0  0  0
   -1.1049   -1.9639    1.2799 C   0  0  0  0  0
   -2.3041   -1.4226    0.6232 N   0  0  0  0  0
   -2.4246    0.0380    0.4787 C   0  0  0  0  0
   -1.6398    0.8456    1.5273 C   0  0  0  0  0
   -0.2423    0.3897    1.7124 N   0  0  0  0  0
    0.5787    0.4466    0.4667 C   0  0  0  0  0
    0.7676    1.8895   -0.0463 C   0  0  0  0  0
   -0.2373    2.4726   -0.4919 O   0  0  0  0  0
    2.0425    2.4567   -0.1626 N   0  0  0  0  0
    2.1549    3.8586   -0.4290 C   0  0  0  0  0
    1.2892    4.7477    0.2446 C   0  0  0  0  0
    1.3502    6.1279    0.0424 C   0  0  0  0  0
    2.2736    6.6533   -0.8495 C   0  0  0  0  0
    3.1286    5.7935   -1.5356 C   0  0  0  0  0
    3.0815    4.4008   -1.3230 C   0  0  0  0  0
    4.0002    3.5895   -2.1441 C   0  0  0  0  0
    4.3204    3.9723   -3.2683 O   0  0  0  0  0
    4.6232    2.4960   -1.6133 N   0  0  0  0  0
    4.4316    1.8818   -0.3699 C   0  0  0  0  0
    3.2288    1.8689    0.3549 C   0  0  0  0  0
    3.1338    1.2149    1.5401 N   0  0  0  0  0
    4.2120    0.5516    2.0100 C   0  0  0  0  0
    5.4135    0.4808    1.3388 C   0  0  0  0  0
    5.5169    1.1488    0.1264 C   0  0  0  0  0
   -3.0663   -2.3622   -0.0841 C   0  0  0  0  0
   -2.9517   -3.5728    0.1197 O   0  0  0  0  0
   -4.0322   -1.9553   -1.1406 C   0  0  0  0  0
   -5.2523   -2.6419   -1.2137 C   0  0  0  0  0
   -6.1469   -2.3875   -2.2565 C   0  0  0  0  0
   -5.8298   -1.4442   -3.2323 C   0  0  0  0  0
   -4.6082   -0.7759   -3.1826 C   0  0  0  0  0
   -3.7008   -1.0510   -2.1560 C   0  0  0  0  0
   -0.8276   -0.9846    3.1828 H   0  0  0  0  0
    0.6693   -1.4015    2.3974 H   0  0  0  0  0
   -1.3904   -2.8516    1.8577 H   0  0  0  0  0
   -0.4406   -2.3090    0.4781 H   0  0  0  0  0
   -2.0476    0.3137   -0.5072 H   0  0  0  0  0
   -3.4864    0.3050    0.5145 H   0  0  0  0  0
   -1.6794    1.9139    1.2939 H   0  0  0  0  0
   -2.1589    0.7640    2.4926 H   0  0  0  0  0
    0.1137   -0.1060   -0.3590 H   0  0  0  0  0
    1.5250   -0.0711    0.6152 H   0  0  0  0  0
    0.5582    4.3697    0.9586 H   0  0  0  0  0
    0.6709    6.7842    0.5808 H   0  0  0  0  0
    2.3234    7.7257   -1.0191 H   0  0  0  0  0
    3.8380    6.2126   -2.2482 H   0  0  0  0  0
    5.4215    2.2124   -2.1727 H   0  0  0  0  0
    4.0690    0.0518    2.9643 H   0  0  0  0  0
    6.2488   -0.0772    1.7470 H   0  0  0  0  0
    6.4582    1.1095   -0.4167 H   0  0  0  0  0
   -5.4923   -3.4035   -0.4743 H   0  0  0  0  0
   -7.0807   -2.9406   -2.3175 H   0  0  0  0  0
   -6.5220   -1.2501   -4.0479 H   0  0  0  0  0
   -4.3464   -0.0624   -3.9605 H   0  0  0  0  0
   -2.7225   -0.5864   -2.1997 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  3  1  0  0  0
  2 36  1  0  0  0
  2 37  1  0  0  0
  3  4  1  0  0  0
  3 26  1  0  0  0
  4  5  1  0  0  0
  4 38  1  0  0  0
  4 39  1  0  0  0
  5  6  1  0  0  0
  5 40  1  0  0  0
  5 41  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 42  1  0  0  0
  7 43  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
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 13 14  2  0  0  0
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 14 15  1  0  0  0
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 15 16  2  0  0  0
 15 47  1  0  0  0
 16 17  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 20  1  0  0  0
 19 48  1  0  0  0
 20 21  2  0  0  0
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 32 55  1  0  0  0
 33 56  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL68709

>  <PubChem CID>
15050938

>  <Formula>
C25H23N5O3

>  <Molecular Weight>
441.491000

>  <IUPAC Name>
11-[2-(4-benzoylpiperazin-1-yl)acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one

>  <XlogP>
1.200

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CN(CCN1CC(=O)N2C3=CC=CC=C3C(=O)NC4=C2N=CC=C4)C(=O)C5=CC=CC=C5

>  <Isomeric SMILES>
C1CN(CCN1CC(=O)N2C3=CC=CC=C3C(=O)NC4=C2N=CC=C4)C(=O)C5=CC=CC=C5

>  <InChI Std. ID>
InChI=1S/C25H23N5O3/c31-22(17-28-13-15-29(16-14-28)25(33)18-7-2-1-3-8-18)30-21-11-5-4-9-19(21)24(32)27-20-10-6-12-26-23(20)30/h1-12H,13-17H2,(H,27,32)

>  <InChI Key>
CBJZAKJGURGLPY-UHFFFAOYSA-N

