
 CHEMBL112208

 81 84  0  0  0  0  0  0  0  0999 V2000
   11.7314   15.5846   -0.9685 C   0  0  0  0  0
   12.1643   14.1344   -1.1942 C   0  0  0  0  0
   11.4138   13.0928   -0.4613 N   0  0  0  0  0
    9.9659   13.1190   -0.7237 C   0  0  0  0  0
    9.6084   12.9614   -2.1990 C   0  0  0  0  0
   11.7281   13.1354    0.9753 C   0  0  0  0  0
   11.1465   12.0217    1.8663 C   0  0  0  0  0
   11.6982   10.6099    1.6400 C   0  0  0  0  0
   11.0545    9.8233    0.4909 C   0  0  0  0  0
   11.5577    8.3687    0.4983 C   0  0  0  0  0
   10.9448    7.5187   -0.6299 C   0  0  0  0  0
   11.4250    6.1105   -0.6728 N   0  0  0  0  0
   10.8361    5.3679   -1.8233 C   0  0  0  0  0
    9.3733    4.9667   -1.7701 C   0  0  0  0  0
    8.6694    5.0363   -0.5482 C   0  0  0  0  0
    7.3292    4.6559   -0.4419 C   0  0  0  0  0
    6.6612    4.1681   -1.5537 C   0  0  0  0  0
    7.3459    4.0375   -2.7572 C   0  0  0  0  0
    8.6938    4.4218   -2.8814 C   0  0  0  0  0
    9.1901    4.0750   -4.1110 O   0  0  0  0  0
   10.1917    4.8664   -4.7271 C   0  0  0  0  0
   12.9291    5.9914   -0.7435 C   0  0  0  0  0
   13.5678    6.5649   -2.0376 C   0  0  0  0  0
   12.9282    7.3602   -2.7404 O   0  0  0  0  0
   14.8088    6.0500   -2.4618 N   0  0  0  0  0
   15.3804    6.5317   -3.6883 C   0  0  0  0  0
   15.2522    7.9017   -4.0144 C   0  0  0  0  0
   15.6512    8.4143   -5.2498 C   0  0  0  0  0
   16.2027    7.5698   -6.1973 C   0  0  0  0  0
   16.3779    6.2237   -5.8871 C   0  0  0  0  0
   15.9866    5.7029   -4.6339 C   0  0  0  0  0
   16.2290    4.2629   -4.4468 C   0  0  0  0  0
   16.2382    3.5063   -5.4168 O   0  0  0  0  0
   16.6276    3.7841   -3.2351 N   0  0  0  0  0
   16.5814    4.3755   -1.9687 C   0  0  0  0  0
   15.7112    5.4005   -1.5714 C   0  0  0  0  0
   15.6615    5.8032   -0.2734 N   0  0  0  0  0
   16.4799    5.2216    0.6319 C   0  0  0  0  0
   17.3645    4.2148    0.3186 C   0  0  0  0  0
   17.4005    3.7787   -0.9982 C   0  0  0  0  0
   12.3834   16.2575   -1.5344 H   0  0  0  0  0
   11.7990   15.8738    0.0839 H   0  0  0  0  0
   10.7070   15.7627   -1.3112 H   0  0  0  0  0
   13.2295   14.0493   -0.9454 H   0  0  0  0  0
   12.1198   13.9212   -2.2690 H   0  0  0  0  0
    9.5028   14.0292   -0.3255 H   0  0  0  0  0
    9.4879   12.2773   -0.2130 H   0  0  0  0  0
    9.8658   13.8520   -2.7801 H   0  0  0  0  0
    8.5305   12.8017   -2.3046 H   0  0  0  0  0
   10.1185   12.0974   -2.6387 H   0  0  0  0  0
   11.3982   14.0924    1.3996 H   0  0  0  0  0
   12.8188   13.1045    1.0975 H   0  0  0  0  0
   10.0520   12.0178    1.8418 H   0  0  0  0  0
   11.4073   12.2972    2.8978 H   0  0  0  0  0
   11.5263   10.0471    2.5665 H   0  0  0  0  0
   12.7858   10.6513    1.5032 H   0  0  0  0  0
   11.3063   10.2875   -0.4680 H   0  0  0  0  0
    9.9640    9.8370    0.5912 H   0  0  0  0  0
   11.3234    7.9037    1.4641 H   0  0  0  0  0
   12.6474    8.4053    0.4059 H   0  0  0  0  0
   11.0891    8.0333   -1.5847 H   0  0  0  0  0
    9.8605    7.5160   -0.4697 H   0  0  0  0  0
   11.3854    4.4267   -1.9517 H   0  0  0  0  0
   10.9832    5.9832   -2.7089 H   0  0  0  0  0
    9.1737    5.3837    0.3526 H   0  0  0  0  0
    6.8173    4.7321    0.5140 H   0  0  0  0  0
    5.6200    3.8640   -1.4823 H   0  0  0  0  0
    6.8303    3.6160   -3.6180 H   0  0  0  0  0
   10.0093    5.9384   -4.6019 H   0  0  0  0  0
   10.1678    4.6553   -5.7995 H   0  0  0  0  0
   11.1827    4.5695   -4.3715 H   0  0  0  0  0
   13.1678    4.9247   -0.6660 H   0  0  0  0  0
   13.3635    6.4756    0.1328 H   0  0  0  0  0
   14.8204    8.6031   -3.3010 H   0  0  0  0  0
   15.5039    9.4701   -5.4703 H   0  0  0  0  0
   16.4953    7.9515   -7.1711 H   0  0  0  0  0
   16.8182    5.5673   -6.6376 H   0  0  0  0  0
   17.0529    2.8676   -3.3171 H   0  0  0  0  0
   16.3941    5.5996    1.6470 H   0  0  0  0  0
   18.0017    3.7739    1.0766 H   0  0  0  0  0
   18.0836    2.9743   -1.2628 H   0  0  0  0  0
  1  2  1  0  0  0
  1 41  1  0  0  0
  1 42  1  0  0  0
  1 43  1  0  0  0
  2  3  1  0  0  0
  2 44  1  0  0  0
  2 45  1  0  0  0
  3  6  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 46  1  0  0  0
  4 47  1  0  0  0
  5 48  1  0  0  0
  5 49  1  0  0  0
  5 50  1  0  0  0
  6  7  1  0  0  0
  6 51  1  0  0  0
  6 52  1  0  0  0
  7  8  1  0  0  0
  7 53  1  0  0  0
  7 54  1  0  0  0
  8  9  1  0  0  0
  8 55  1  0  0  0
  8 56  1  0  0  0
  9 10  1  0  0  0
  9 57  1  0  0  0
  9 58  1  0  0  0
 10 11  1  0  0  0
 10 59  1  0  0  0
 10 60  1  0  0  0
 11 12  1  0  0  0
 11 61  1  0  0  0
 11 62  1  0  0  0
 12 22  1  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 13 63  1  0  0  0
 13 64  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 65  1  0  0  0
 16 17  2  0  0  0
 16 66  1  0  0  0
 17 18  1  0  0  0
 17 67  1  0  0  0
 18 19  2  0  0  0
 18 68  1  0  0  0
 19 20  1  0  0  0
 20 21  1  0  0  0
 21 69  1  0  0  0
 21 70  1  0  0  0
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 22 23  1  0  0  0
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 23 25  1  0  0  0
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 25 26  1  0  0  0
 25 36  1  0  0  0
 26 27  2  0  0  0
 26 31  1  0  0  0
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 31 32  1  0  0  0
 32 34  1  0  0  0
 32 33  2  0  0  0
 34 35  1  0  0  0
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 35 36  2  0  0  0
 35 40  1  0  0  0
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 37 38  2  0  0  0
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 39 80  1  0  0  0
 40 81  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL112208

>  <PubChem CID>
44341975

>  <Formula>
C32H41N5O3

>  <Molecular Weight>
543.712000

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

>  <XlogP>
4.000

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCN(CC)CCCCCCN(CC1=CC=CC=C1OC)CC(=O)N2C3=CC=CC=C3C(=O)NC4=C2N=CC=C4

>  <Isomeric SMILES>
CCN(CC)CCCCCCN(CC1=CC=CC=C1OC)CC(=O)N2C3=CC=CC=C3C(=O)NC4=C2N=CC=C4

>  <InChI Std. ID>
InChI=1S/C32H41N5O3/c1-4-35(5-2)21-12-6-7-13-22-36(23-25-15-8-11-19-29(25)40-3)24-30(38)37-28-18-10-9-16-26(28)32(39)34-27-17-14-20-33-31(27)37/h8-11,14-20H,4-7,12-13,21-24H2,1-3H3,(H,34,39)

>  <InChI Key>
AMJJPIQMPUVCBS-UHFFFAOYSA-N

