
 CHEMBL295214

 62 65  0  0  0  0  0  0  0  0999 V2000
    5.5426    0.1987   -2.5607 C   0  0  0  0  0
    4.3398    0.2772   -1.6217 C   0  0  0  0  0
    4.1496    1.6161   -1.0181 N   0  0  0  0  0
    3.2208    1.5552    0.1320 C   0  0  0  0  0
    3.7090    0.6922    1.2948 C   0  0  0  0  0
    3.6285    2.5583   -2.0389 C   0  0  0  0  0
    3.5831    4.0640   -1.6643 C   0  0  0  0  0
    3.0826    4.8501   -2.8894 C   0  0  0  0  0
    3.2571    6.3511   -2.7113 C   0  0  0  0  0
    4.7002    6.6926   -2.3427 C   0  0  0  0  0
    5.0558    6.0426   -1.0771 N   0  0  0  0  0
    4.9629    4.5683   -1.2070 C   0  0  0  0  0
    6.4463    6.3675   -0.6443 C   0  0  0  0  0
    6.7459    7.8559   -0.3324 C   0  0  0  0  0
    5.8270    8.6876   -0.2901 O   0  0  0  0  0
    8.1095    8.2292   -0.1920 N   0  0  0  0  0
    8.4537    9.5323    0.3067 C   0  0  0  0  0
    7.6346   10.1127    1.3021 C   0  0  0  0  0
    7.9154   11.3607    1.8672 C   0  0  0  0  0
    9.0316   12.0683    1.4541 C   0  0  0  0  0
    9.8502   11.5273    0.4669 C   0  0  0  0  0
    9.5712   10.2659   -0.1076 C   0  0  0  0  0
   10.4737    9.8683   -1.2033 C   0  0  0  0  0
   11.0158   10.7282   -1.8956 O   0  0  0  0  0
   10.8436    8.5696   -1.3786 N   0  0  0  0  0
   10.4083    7.4242   -0.7055 C   0  0  0  0  0
    9.1575    7.2571   -0.1012 C   0  0  0  0  0
    8.8476    6.0857    0.5150 N   0  0  0  0  0
    9.7312    5.0659    0.4971 C   0  0  0  0  0
   10.9539    5.1348   -0.1244 C   0  0  0  0  0
   11.2909    6.3336   -0.7358 C   0  0  0  0  0
    5.6503   -0.8256   -2.9345 H   0  0  0  0  0
    6.4663    0.4604   -2.0363 H   0  0  0  0  0
    5.4449    0.8469   -3.4346 H   0  0  0  0  0
    4.5366   -0.4698   -0.8466 H   0  0  0  0  0
    3.4325   -0.0476   -2.1467 H   0  0  0  0  0
    2.2303    1.2054   -0.1845 H   0  0  0  0  0
    3.0911    2.5618    0.5426 H   0  0  0  0  0
    3.6456   -0.3769    1.0690 H   0  0  0  0  0
    3.0826    0.8684    2.1755 H   0  0  0  0  0
    4.7425    0.9333    1.5649 H   0  0  0  0  0
    2.6261    2.2409   -2.3570 H   0  0  0  0  0
    4.2618    2.4931   -2.9299 H   0  0  0  0  0
    2.8631    4.2271   -0.8521 H   0  0  0  0  0
    2.0266    4.6191   -3.0736 H   0  0  0  0  0
    3.6342    4.5390   -3.7860 H   0  0  0  0  0
    2.9821    6.8625   -3.6410 H   0  0  0  0  0
    2.5746    6.7148   -1.9328 H   0  0  0  0  0
    5.3771    6.3814   -3.1496 H   0  0  0  0  0
    4.7687    7.7819   -2.2678 H   0  0  0  0  0
    5.7311    4.2057   -1.9032 H   0  0  0  0  0
    5.1784    4.1192   -0.2284 H   0  0  0  0  0
    7.1520    6.0110   -1.4035 H   0  0  0  0  0
    6.5834    5.8387    0.3038 H   0  0  0  0  0
    6.7588    9.5874    1.6797 H   0  0  0  0  0
    7.2557   11.7706    2.6296 H   0  0  0  0  0
    9.2592   13.0397    1.8845 H   0  0  0  0  0
   10.7141   12.1004    0.1316 H   0  0  0  0  0
   11.6485    8.4930   -1.9852 H   0  0  0  0  0
    9.4017    4.1572    1.0016 H   0  0  0  0  0
   11.6268    4.2870   -0.1319 H   0  0  0  0  0
   12.2577    6.4147   -1.2254 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  3  1  0  0  0
  2 35  1  0  0  0
  2 36  1  0  0  0
  3  6  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 37  1  0  0  0
  4 38  1  0  0  0
  5 39  1  0  0  0
  5 40  1  0  0  0
  5 41  1  0  0  0
  6  7  1  0  0  0
  6 42  1  0  0  0
  6 43  1  0  0  0
  7 12  1  0  0  0
  7  8  1  0  0  0
  7 44  1  0  0  0
  8  9  1  0  0  0
  8 45  1  0  0  0
  8 46  1  0  0  0
  9 10  1  0  0  0
  9 47  1  0  0  0
  9 48  1  0  0  0
 10 11  1  0  0  0
 10 49  1  0  0  0
 10 50  1  0  0  0
 11 12  1  0  0  0
 11 13  1  0  0  0
 12 51  1  0  0  0
 12 52  1  0  0  0
 13 14  1  0  0  0
 13 53  1  0  0  0
 13 54  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 17  1  0  0  0
 16 27  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 55  1  0  0  0
 19 20  2  0  0  0
 19 56  1  0  0  0
 20 21  1  0  0  0
 20 57  1  0  0  0
 21 22  2  0  0  0
 21 58  1  0  0  0
 22 23  1  0  0  0
 23 25  1  0  0  0
 23 24  2  0  0  0
 25 26  1  0  0  0
 25 59  1  0  0  0
 26 27  2  0  0  0
 26 31  1  0  0  0
 27 28  1  0  0  0
 28 29  2  0  0  0
 29 30  1  0  0  0
 29 60  1  0  0  0
 30 31  2  0  0  0
 30 61  1  0  0  0
 31 62  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL295214

>  <PubChem CID>
13578571

>  <Formula>
C24H31N5O2

>  <Molecular Weight>
421.545000

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

>  <XlogP>
1.800

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCN(CC)CC1CCCN(C1)CC(=O)N2C3=CC=CC=C3C(=O)NC4=C2N=CC=C4

>  <Isomeric SMILES>
CCN(CC)CC1CCCN(C1)CC(=O)N2C3=CC=CC=C3C(=O)NC4=C2N=CC=C4

>  <InChI Std. ID>
InChI=1S/C24H31N5O2/c1-3-27(4-2)15-18-9-8-14-28(16-18)17-22(30)29-21-12-6-5-10-19(21)24(31)26-20-11-7-13-25-23(20)29/h5-7,10-13,18H,3-4,8-9,14-17H2,1-2H3,(H,26,31)

>  <InChI Key>
CFSAYJWUFSZBRD-UHFFFAOYSA-N

