
 CHEMBL300660

 65 68  0  0  0  0  0  0  0  0999 V2000
    4.6994    0.5157    2.5710 C   0  0  0  0  0
    4.6873    1.1393    1.1836 C   0  0  0  0  0
    4.7180    2.6664    1.2652 C   0  0  0  0  0
    4.6869    3.3053   -0.1329 C   0  0  0  0  0
    4.6617    4.7788   -0.1736 N   0  0  0  0  0
    3.4633    5.3191    0.4653 C   0  0  0  0  0
    5.9181    5.3688    0.3381 C   0  0  0  0  0
    6.0301    6.9245    0.2803 C   0  0  0  0  0
    5.8204    7.4885   -1.1398 C   0  0  0  0  0
    5.8001    9.0170   -1.1252 C   0  0  0  0  0
    6.9982    9.5946   -0.3801 C   0  0  0  0  0
    7.1824    8.9273    0.9839 C   0  0  0  0  0
    7.2698    7.4531    0.9201 N   0  0  0  0  0
    8.5248    6.9887    0.2625 C   0  0  0  0  0
    9.7732    7.5663    0.9673 C   0  0  0  0  0
   10.3986    8.4706    0.3955 O   0  0  0  0  0
    9.9689    7.1772    2.3025 N   0  0  0  0  0
   10.8252    7.9073    3.1783 C   0  0  0  0  0
   12.0195    8.4738    2.6871 C   0  0  0  0  0
   12.8492    9.2605    3.4917 C   0  0  0  0  0
   12.5008    9.5052    4.8112 C   0  0  0  0  0
   11.3280    8.9539    5.3198 C   0  0  0  0  0
   10.4931    8.1489    4.5162 C   0  0  0  0  0
    9.2499    7.6778    5.1625 C   0  0  0  0  0
    8.7321    8.3482    6.0554 O   0  0  0  0  0
    8.7523    6.4322    4.9052 N   0  0  0  0  0
    9.1238    5.5122    3.9206 C   0  0  0  0  0
    9.7085    5.8348    2.6926 C   0  0  0  0  0
   10.0032    4.8736    1.7719 N   0  0  0  0  0
    9.7085    3.5883    2.0588 C   0  0  0  0  0
    9.0933    3.1933    3.2267 C   0  0  0  0  0
    8.7864    4.1741    4.1622 C   0  0  0  0  0
    4.6849   -0.5760    2.4977 H   0  0  0  0  0
    3.8235    0.8290    3.1486 H   0  0  0  0  0
    5.5973    0.8083    3.1250 H   0  0  0  0  0
    3.7877    0.8115    0.6500 H   0  0  0  0  0
    5.5534    0.7783    0.6173 H   0  0  0  0  0
    5.6232    2.9703    1.8024 H   0  0  0  0  0
    3.8592    3.0034    1.8565 H   0  0  0  0  0
    3.8086    2.9324   -0.6765 H   0  0  0  0  0
    5.5496    2.9506   -0.7118 H   0  0  0  0  0
    2.5664    4.7945    0.1157 H   0  0  0  0  0
    3.3120    6.3685    0.1931 H   0  0  0  0  0
    3.5009    5.2504    1.5573 H   0  0  0  0  0
    6.7364    4.9381   -0.2502 H   0  0  0  0  0
    6.0759    5.0694    1.3814 H   0  0  0  0  0
    5.2074    7.2993    0.9045 H   0  0  0  0  0
    4.8708    7.1378   -1.5593 H   0  0  0  0  0
    6.6043    7.1325   -1.8183 H   0  0  0  0  0
    5.7743    9.4028   -2.1502 H   0  0  0  0  0
    4.8784    9.3561   -0.6353 H   0  0  0  0  0
    7.9027    9.4761   -0.9873 H   0  0  0  0  0
    6.8563   10.6728   -0.2420 H   0  0  0  0  0
    8.0510    9.3570    1.4949 H   0  0  0  0  0
    6.3320    9.1927    1.6270 H   0  0  0  0  0
    8.5765    7.3016   -0.7865 H   0  0  0  0  0
    8.5802    5.9012    0.2409 H   0  0  0  0  0
   12.3366    8.3005    1.6603 H   0  0  0  0  0
   13.7584    9.6874    3.0757 H   0  0  0  0  0
   13.1307   10.1291    5.4395 H   0  0  0  0  0
   11.0528    9.1642    6.3528 H   0  0  0  0  0
    8.0772    6.1424    5.6025 H   0  0  0  0  0
    9.9820    2.8669    1.2941 H   0  0  0  0  0
    8.8612    2.1491    3.4086 H   0  0  0  0  0
    8.3016    3.8803    5.0903 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  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 38  1  0  0  0
  3 39  1  0  0  0
  4  5  1  0  0  0
  4 40  1  0  0  0
  4 41  1  0  0  0
  5  7  1  0  0  0
  5  6  1  0  0  0
  6 42  1  0  0  0
  6 43  1  0  0  0
  6 44  1  0  0  0
  7  8  1  0  0  0
  7 45  1  0  0  0
  7 46  1  0  0  0
  8 13  1  0  0  0
  8  9  1  0  0  0
  8 47  1  0  0  0
  9 10  1  0  0  0
  9 48  1  0  0  0
  9 49  1  0  0  0
 10 11  1  0  0  0
 10 50  1  0  0  0
 10 51  1  0  0  0
 11 12  1  0  0  0
 11 52  1  0  0  0
 11 53  1  0  0  0
 12 13  1  0  0  0
 12 54  1  0  0  0
 12 55  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 14 56  1  0  0  0
 14 57  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 17 18  1  0  0  0
 17 28  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 58  1  0  0  0
 20 21  2  0  0  0
 20 59  1  0  0  0
 21 22  1  0  0  0
 21 60  1  0  0  0
 22 23  2  0  0  0
 22 61  1  0  0  0
 23 24  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 27  1  0  0  0
 26 62  1  0  0  0
 27 28  2  0  0  0
 27 32  1  0  0  0
 28 29  1  0  0  0
 29 30  2  0  0  0
 30 31  1  0  0  0
 30 63  1  0  0  0
 31 32  2  0  0  0
 31 64  1  0  0  0
 32 65  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL300660

>  <PubChem CID>
14590398

>  <Formula>
C25H33N5O2

>  <Molecular Weight>
435.572000

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

>  <XlogP>
2.500

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCCCN(C)CC1CCCCN1CC(=O)N2C3=CC=CC=C3C(=O)NC4=C2N=CC=C4

>  <Isomeric SMILES>
CCCCN(C)CC1CCCCN1CC(=O)N2C3=CC=CC=C3C(=O)NC4=C2N=CC=C4

>  <InChI Std. ID>
InChI=1S/C25H33N5O2/c1-3-4-15-28(2)17-19-10-7-8-16-29(19)18-23(31)30-22-13-6-5-11-20(22)25(32)27-21-12-9-14-26-24(21)30/h5-6,9,11-14,19H,3-4,7-8,10,15-18H2,1-2H3,(H,27,32)

>  <InChI Key>
CWVMCXHTAOYHOQ-UHFFFAOYSA-N

