
 CHEMBL296365

 56 59  0  0  0  0  0  0  0  0999 V2000
    0.5363    2.7384    3.1872 C   0  0  0  0  0
    1.9124    2.3346    2.6728 C   0  0  0  0  0
    2.9279    2.9286    3.5329 N   0  0  0  0  0
    4.2990    2.7075    3.0446 C   0  0  0  0  0
    5.3439    3.2314    4.0784 C   0  0  0  0  0
    5.1341    4.7319    4.3891 C   0  0  0  0  0
    6.0441    5.1924    5.5227 C   0  0  0  0  0
    7.4932    4.8018    5.2667 C   0  0  0  0  0
    7.6160    3.3213    4.8974 C   0  0  0  0  0
    6.7658    2.9051    3.7611 N   0  0  0  0  0
    7.2250    3.4895    2.4714 C   0  0  0  0  0
    8.7141    3.1921    2.1606 C   0  0  0  0  0
    9.4967    4.1556    2.1638 O   0  0  0  0  0
    9.1395    1.8619    2.0307 N   0  0  0  0  0
   10.5083    1.5523    1.7445 C   0  0  0  0  0
   11.2285    2.3580    0.8369 C   0  0  0  0  0
   12.5616    2.0902    0.5103 C   0  0  0  0  0
   13.2148    1.0144    1.0939 C   0  0  0  0  0
   12.5292    0.2131    2.0034 C   0  0  0  0  0
   11.1798    0.4704    2.3266 C   0  0  0  0  0
   10.5837   -0.4151    3.3465 C   0  0  0  0  0
   11.2928   -0.8960    4.2299 O   0  0  0  0  0
    9.2893   -0.8390    3.2328 N   0  0  0  0  0
    8.3090   -0.4413    2.3167 C   0  0  0  0  0
    8.2304    0.8182    1.7107 C   0  0  0  0  0
    7.2466    1.1161    0.8197 N   0  0  0  0  0
    6.3097    0.1828    0.5542 C   0  0  0  0  0
    6.2808   -1.0577    1.1538 C   0  0  0  0  0
    7.2916   -1.3667    2.0557 C   0  0  0  0  0
   -0.2488    2.2608    2.5927 H   0  0  0  0  0
    0.3951    3.8232    3.1228 H   0  0  0  0  0
    0.3949    2.4396    4.2320 H   0  0  0  0  0
    2.0221    2.6820    1.6398 H   0  0  0  0  0
    1.9971    1.2423    2.6805 H   0  0  0  0  0
    2.8357    2.5545    4.4772 H   0  0  0  0  0
    4.4210    3.2211    2.0850 H   0  0  0  0  0
    4.4659    1.6353    2.8852 H   0  0  0  0  0
    5.1179    2.6806    5.0046 H   0  0  0  0  0
    4.0983    4.9258    4.6903 H   0  0  0  0  0
    5.3106    5.3405    3.4946 H   0  0  0  0  0
    5.9613    6.2770    5.6532 H   0  0  0  0  0
    5.7060    4.7331    6.4604 H   0  0  0  0  0
    7.9084    5.4292    4.4700 H   0  0  0  0  0
    8.0866    5.0048    6.1656 H   0  0  0  0  0
    8.6671    3.0713    4.7172 H   0  0  0  0  0
    7.3360    2.7159    5.7703 H   0  0  0  0  0
    7.1285    4.5819    2.4806 H   0  0  0  0  0
    6.6079    3.1670    1.6328 H   0  0  0  0  0
   10.7492    3.2041    0.3461 H   0  0  0  0  0
   13.0834    2.7302   -0.1977 H   0  0  0  0  0
   14.2529    0.8043    0.8494 H   0  0  0  0  0
   13.0535   -0.6187    2.4714 H   0  0  0  0  0
    9.1020   -1.6429    3.8200 H   0  0  0  0  0
    5.5532    0.4778   -0.1677 H   0  0  0  0  0
    5.4972   -1.7698    0.9212 H   0  0  0  0  0
    7.2919   -2.3447    2.5300 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  2 33  1  0  0  0
  2 34  1  0  0  0
  3  4  1  0  0  0
  3 35  1  0  0  0
  4  5  1  0  0  0
  4 36  1  0  0  0
  4 37  1  0  0  0
  5 10  1  0  0  0
  5  6  1  0  0  0
  5 38  1  0  0  0
  6  7  1  0  0  0
  6 39  1  0  0  0
  6 40  1  0  0  0
  7  8  1  0  0  0
  7 41  1  0  0  0
  7 42  1  0  0  0
  8  9  1  0  0  0
  8 43  1  0  0  0
  8 44  1  0  0  0
  9 10  1  0  0  0
  9 45  1  0  0  0
  9 46  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 47  1  0  0  0
 11 48  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 15  1  0  0  0
 14 25  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 49  1  0  0  0
 17 18  2  0  0  0
 17 50  1  0  0  0
 18 19  1  0  0  0
 18 51  1  0  0  0
 19 20  2  0  0  0
 19 52  1  0  0  0
 20 21  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 24  1  0  0  0
 23 53  1  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 26 27  2  0  0  0
 27 28  1  0  0  0
 27 54  1  0  0  0
 28 29  2  0  0  0
 28 55  1  0  0  0
 29 56  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL296365

>  <PubChem CID>
14590399

>  <Formula>
C22H27N5O2

>  <Molecular Weight>
393.491000

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

>  <XlogP>
1.100

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCNCC1CCCCN1CC(=O)N2C3=CC=CC=C3C(=O)NC4=C2N=CC=C4

>  <Isomeric SMILES>
CCNCC1CCCCN1CC(=O)N2C3=CC=CC=C3C(=O)NC4=C2N=CC=C4

>  <InChI Std. ID>
InChI=1S/C22H27N5O2/c1-2-23-14-16-8-5-6-13-26(16)15-20(28)27-19-11-4-3-9-17(19)22(29)25-18-10-7-12-24-21(18)27/h3-4,7,9-12,16,23H,2,5-6,8,13-15H2,1H3,(H,25,29)

>  <InChI Key>
CXNAKWIKEHZMNI-UHFFFAOYSA-N

