
 CHEMBL68446

 93 97  0  0  0  0  0  0  0  0999 V2000
   16.4370  -19.0378   -1.9490 C   0  0  0  0  0
   15.5224  -18.0566   -2.4175 O   0  0  0  0  0
   15.1766  -17.0431   -1.5630 C   0  0  0  0  0
   15.4933  -17.0115   -0.1996 C   0  0  0  0  0
   15.0595  -15.9565    0.6094 C   0  0  0  0  0
   14.3082  -14.9212    0.0653 C   0  0  0  0  0
   13.9992  -14.9355   -1.2919 C   0  0  0  0  0
   14.4271  -15.9907   -2.1210 C   0  0  0  0  0
   14.0882  -15.9347   -3.5950 C   0  0  0  0  0
   12.6381  -15.9245   -3.7975 N   0  0  0  0  0
   12.3024  -15.7763   -5.2094 C   0  0  0  0  0
   10.7859  -15.7824   -5.4060 C   0  0  0  0  0
   10.0830  -14.6159   -4.7015 C   0  0  0  0  0
    8.5832  -14.6554   -4.9817 C   0  0  0  0  0
    7.7730  -13.6228   -4.1981 C   0  0  0  0  0
    8.0457  -12.1702   -4.5861 C   0  0  0  0  0
    7.3353  -11.1302   -3.7048 C   0  0  0  0  0
    5.8077  -11.0552   -3.8406 C   0  0  0  0  0
    5.0555  -12.0998   -3.0082 C   0  0  0  0  0
    3.5269  -11.9540   -3.0175 C   0  0  0  0  0
    2.8948  -11.7548   -4.3266 N   0  0  0  0  0
    3.1810  -12.7942   -5.3367 C   0  0  0  0  0
    2.3607  -14.1017   -5.2304 C   0  0  0  0  0
    0.9135  -13.8370   -5.1386 N   0  0  0  0  0
    0.6655  -12.9499   -3.9896 C   0  0  0  0  0
    1.4288  -11.6142   -4.1736 C   0  0  0  0  0
    0.1504  -15.1039   -5.0938 C   0  0  0  0  0
   -1.3789  -14.9010   -4.9952 C   0  0  0  0  0
   -1.9923  -15.5498   -4.1370 O   0  0  0  0  0
   -1.9595  -13.8970   -5.7800 N   0  0  0  0  0
   -3.3127  -13.4964   -5.6002 C   0  0  0  0  0
   -4.3091  -14.4673   -5.3848 C   0  0  0  0  0
   -5.6453  -14.1099   -5.1865 C   0  0  0  0  0
   -6.0110  -12.7703   -5.1811 C   0  0  0  0  0
   -5.0375  -11.7937   -5.3764 C   0  0  0  0  0
   -3.6929  -12.1498   -5.5978 C   0  0  0  0  0
   -2.7400  -11.0290   -5.7395 C   0  0  0  0  0
   -2.9384   -9.9782   -5.1351 O   0  0  0  0  0
   -1.7247  -11.0906   -6.6540 N   0  0  0  0  0
   -1.2807  -12.1823   -7.4102 C   0  0  0  0  0
   -1.3957  -13.5263   -7.0299 C   0  0  0  0  0
   -0.9040  -14.5361   -7.7999 N   0  0  0  0  0
   -0.2779  -14.2120   -8.9506 C   0  0  0  0  0
   -0.0855  -12.9137   -9.3775 C   0  0  0  0  0
   -0.5822  -11.8861   -8.5854 C   0  0  0  0  0
   16.5291  -19.8023   -2.7268 H   0  0  0  0  0
   16.0755  -19.5399   -1.0462 H   0  0  0  0  0
   17.4261  -18.5963   -1.7909 H   0  0  0  0  0
   16.0690  -17.7995    0.2732 H   0  0  0  0  0
   15.3033  -15.9492    1.6685 H   0  0  0  0  0
   13.9616  -14.1048    0.6929 H   0  0  0  0  0
   13.4093  -14.1242   -1.7155 H   0  0  0  0  0
   14.5307  -16.7743   -4.1418 H   0  0  0  0  0
   14.5374  -15.0204   -4.0037 H   0  0  0  0  0
   12.2615  -16.8016   -3.4384 H   0  0  0  0  0
   12.7350  -16.5987   -5.7915 H   0  0  0  0  0
   12.7113  -14.8370   -5.6002 H   0  0  0  0  0
   10.3716  -16.7338   -5.0482 H   0  0  0  0  0
   10.5755  -15.7330   -6.4816 H   0  0  0  0  0
   10.5095  -13.6710   -5.0551 H   0  0  0  0  0
   10.2523  -14.6679   -3.6197 H   0  0  0  0  0
    8.2002  -15.6488   -4.7143 H   0  0  0  0  0
    8.4007  -14.5268   -6.0551 H   0  0  0  0  0
    7.9336  -13.7625   -3.1224 H   0  0  0  0  0
    6.7288  -13.8563   -4.4123 H   0  0  0  0  0
    7.7707  -12.0126   -5.6358 H   0  0  0  0  0
    9.1212  -11.9720   -4.5126 H   0  0  0  0  0
    7.7325  -10.1485   -3.9974 H   0  0  0  0  0
    7.6176  -11.2703   -2.6546 H   0  0  0  0  0
    5.5367  -11.1209   -4.8996 H   0  0  0  0  0
    5.4894  -10.0613   -3.5000 H   0  0  0  0  0
    5.3950  -12.0329   -1.9666 H   0  0  0  0  0
    5.2878  -13.1120   -3.3328 H   0  0  0  0  0
    3.2900  -11.0834   -2.3915 H   0  0  0  0  0
    3.1068  -12.8279   -2.5050 H   0  0  0  0  0
    4.2465  -13.0435   -5.3704 H   0  0  0  0  0
    2.9683  -12.3486   -6.3186 H   0  0  0  0  0
    2.5661  -14.7019   -6.1256 H   0  0  0  0  0
    2.7060  -14.6783   -4.3628 H   0  0  0  0  0
   -0.3978  -12.7047   -3.9044 H   0  0  0  0  0
    0.9564  -13.4365   -3.0502 H   0  0  0  0  0
    1.0447  -11.1137   -5.0725 H   0  0  0  0  0
    1.1919  -10.9393   -3.3418 H   0  0  0  0  0
    0.4590  -15.6892   -4.2177 H   0  0  0  0  0
    0.3571  -15.7223   -5.9740 H   0  0  0  0  0
   -4.0589  -15.5267   -5.3895 H   0  0  0  0  0
   -6.3942  -14.8826   -5.0299 H   0  0  0  0  0
   -7.0466  -12.4846   -5.0159 H   0  0  0  0  0
   -5.3264  -10.7440   -5.3504 H   0  0  0  0  0
   -1.3267  -10.1795   -6.8484 H   0  0  0  0  0
    0.0845  -15.0536   -9.5341 H   0  0  0  0  0
    0.4385  -12.7043  -10.3033 H   0  0  0  0  0
   -0.4363  -10.8568   -8.9028 H   0  0  0  0  0
  1  2  1  0  0  0
  1 46  1  0  0  0
  1 47  1  0  0  0
  1 48  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 49  1  0  0  0
  5  6  2  0  0  0
  5 50  1  0  0  0
  6  7  1  0  0  0
  6 51  1  0  0  0
  7  8  2  0  0  0
  7 52  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 53  1  0  0  0
  9 54  1  0  0  0
 10 11  1  0  0  0
 10 55  1  0  0  0
 11 12  1  0  0  0
 11 56  1  0  0  0
 11 57  1  0  0  0
 12 13  1  0  0  0
 12 58  1  0  0  0
 12 59  1  0  0  0
 13 14  1  0  0  0
 13 60  1  0  0  0
 13 61  1  0  0  0
 14 15  1  0  0  0
 14 62  1  0  0  0
 14 63  1  0  0  0
 15 16  1  0  0  0
 15 64  1  0  0  0
 15 65  1  0  0  0
 16 17  1  0  0  0
 16 66  1  0  0  0
 16 67  1  0  0  0
 17 18  1  0  0  0
 17 68  1  0  0  0
 17 69  1  0  0  0
 18 19  1  0  0  0
 18 70  1  0  0  0
 18 71  1  0  0  0
 19 20  1  0  0  0
 19 72  1  0  0  0
 19 73  1  0  0  0
 20 21  1  0  0  0
 20 74  1  0  0  0
 20 75  1  0  0  0
 21 26  1  0  0  0
 21 22  1  0  0  0
 22 23  1  0  0  0
 22 76  1  0  0  0
 22 77  1  0  0  0
 23 24  1  0  0  0
 23 78  1  0  0  0
 23 79  1  0  0  0
 24 25  1  0  0  0
 24 27  1  0  0  0
 25 26  1  0  0  0
 25 80  1  0  0  0
 25 81  1  0  0  0
 26 82  1  0  0  0
 26 83  1  0  0  0
 27 28  1  0  0  0
 27 84  1  0  0  0
 27 85  1  0  0  0
 28 30  1  0  0  0
 28 29  2  0  0  0
 30 31  1  0  0  0
 30 41  1  0  0  0
 31 32  2  0  0  0
 31 36  1  0  0  0
 32 33  1  0  0  0
 32 86  1  0  0  0
 33 34  2  0  0  0
 33 87  1  0  0  0
 34 35  1  0  0  0
 34 88  1  0  0  0
 35 36  2  0  0  0
 35 89  1  0  0  0
 36 37  1  0  0  0
 37 39  1  0  0  0
 37 38  2  0  0  0
 39 40  1  0  0  0
 39 90  1  0  0  0
 40 41  2  0  0  0
 40 45  1  0  0  0
 41 42  1  0  0  0
 42 43  2  0  0  0
 43 44  1  0  0  0
 43 91  1  0  0  0
 44 45  2  0  0  0
 44 92  1  0  0  0
 45 93  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL68446

>  <PubChem CID>
15050961

>  <Formula>
C36H48N6O3

>  <Molecular Weight>
612.819000

>  <IUPAC Name>
11-[2-[4-[10-[(2-methoxyphenyl)methylamino]decyl]piperazin-1-yl]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one

>  <XlogP>
4.700

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
COC1=CC=CC=C1CNCCCCCCCCCCN2CCN(CC2)CC(=O)N3C4=CC=CC=C4C(=O)NC5=C3N=CC=C5

>  <Isomeric SMILES>
COC1=CC=CC=C1CNCCCCCCCCCCN2CCN(CC2)CC(=O)N3C4=CC=CC=C4C(=O)NC5=C3N=CC=C5

>  <InChI Std. ID>
InChI=1S/C36H48N6O3/c1-45-33-19-11-8-15-29(33)27-37-20-12-6-4-2-3-5-7-13-22-40-23-25-41(26-24-40)28-34(43)42-32-18-10-9-16-30(32)36(44)39-31-17-14-21-38-35(31)42/h8-11,14-19,21,37H,2-7,12-13,20,22-28H2,1H3,(H,39,44)

>  <InChI Key>
CYSAQAWEGRPUEE-UHFFFAOYSA-N

