
 CHEMBL1928121

133138  0  0  0  0  0  0  0  0999 V2000
    8.1583   -0.0153    6.7709 C   0  0  0  0  0
    8.3952   -0.5258    5.4672 O   0  0  0  0  0
    9.6415   -0.3195    4.9208 C   0  0  0  0  0
   10.6993    0.2942    5.6098 C   0  0  0  0  0
   11.9384    0.4797    4.9964 C   0  0  0  0  0
   12.1339    0.0520    3.6916 C   0  0  0  0  0
   11.0899   -0.5606    2.9965 C   0  0  0  0  0
    9.8242   -0.7591    3.5830 C   0  0  0  0  0
    8.7755   -1.4228    2.8890 N   0  0  0  0  0
    8.6524   -2.8259    3.3529 C   0  0  0  0  0
    7.6121   -3.6380    2.5380 C   0  0  0  0  0
    7.7290   -3.5210    1.0597 N   0  0  0  0  0
    7.6270   -2.0714    0.7601 C   0  0  0  0  0
    8.7206   -1.2110    1.4270 C   0  0  0  0  0
    8.9965   -4.1276    0.6074 C   0  0  0  0  0
    9.2537   -4.0348   -0.9002 C   0  0  0  0  0
   10.5942   -4.6841   -1.2403 C   0  0  0  0  0
   10.8620   -4.6460   -2.6623 N   0  0  0  0  0
   11.4755   -3.5675   -3.2675 C   0  0  0  0  0
   11.8484   -2.5818   -2.6342 O   0  0  0  0  0
   11.6837   -3.6342   -4.7519 C   0  0  0  0  0
   12.3439   -2.5574   -5.3690 C   0  0  0  0  0
   12.5858   -2.5670   -6.7447 C   0  0  0  0  0
   12.1840   -3.6606   -7.5101 C   0  0  0  0  0
   11.5193   -4.7288   -6.9151 C   0  0  0  0  0
   11.2690   -4.7177   -5.5410 C   0  0  0  0  0
   13.2444   -1.5913   -7.4399 O   0  0  0  0  0
   13.1364   -0.2743   -6.9031 C   0  0  0  0  0
   13.7676    0.7006   -7.8895 C   0  0  0  0  0
   13.6193    2.0215   -7.3789 O   0  0  0  0  0
   14.2562    2.9870   -8.2106 C   0  0  0  0  0
   14.0310    4.3640   -7.6035 C   0  0  0  0  0
   14.6769    5.3491   -8.4037 O   0  0  0  0  0
   14.5407    6.6455   -7.8232 C   0  0  0  0  0
   15.3442    7.6450   -8.6418 C   0  0  0  0  0
   15.3023    8.9158   -7.9945 O   0  0  0  0  0
   15.7954    9.9776   -8.8157 C   0  0  0  0  0
   17.3248    9.9876   -8.9555 C   0  0  0  0  0
   17.8383    8.9364   -9.7823 O   0  0  0  0  0
   17.7982    9.0838  -11.1388 C   0  0  0  0  0
   18.4623    8.0884  -11.8612 C   0  0  0  0  0
   18.4789    8.1081  -13.2578 C   0  0  0  0  0
   17.8017    9.1132  -13.9470 C   0  0  0  0  0
   17.1156   10.0985  -13.2298 C   0  0  0  0  0
   17.1427   10.0980  -11.8290 C   0  0  0  0  0
   16.3416   11.1780  -13.8929 C   0  0  0  0  0
   16.2022   12.2617  -13.3358 O   0  0  0  0  0
   15.7737   10.8701  -15.1104 N   0  0  0  0  0
   15.0237   11.8609  -15.8523 C   0  0  0  0  0
   15.9587   12.8100  -16.5957 C   0  0  0  0  0
   15.1622   13.8941  -17.3244 C   0  0  0  0  0
   16.0217   14.8358  -18.0591 N   0  0  0  0  0
   15.2064   15.7428  -18.9086 C   0  0  0  0  0
   14.3868   16.8133  -18.1422 C   0  0  0  0  0
   15.2503   17.6102  -17.2343 N   0  0  0  0  0
   16.0494   16.7408  -16.3479 C   0  0  0  0  0
   16.8497   15.6944  -17.1650 C   0  0  0  0  0
   15.7489   18.8287  -17.7231 C   0  0  0  0  0
   14.8402   19.7098  -18.3549 C   0  0  0  0  0
   15.2203   20.9452  -18.8894 C   0  0  0  0  0
   16.5366   21.3614  -18.7914 C   0  0  0  0  0
   17.4596   20.5490  -18.1425 C   0  0  0  0  0
   17.0759   19.3115  -17.5881 C   0  0  0  0  0
   18.0397   18.5276  -16.9963 O   0  0  0  0  0
   18.8885   19.2241  -16.0850 C   0  0  0  0  0
    7.1151   -0.2219    7.0281 H   0  0  0  0  0
    8.2991    1.0702    6.8056 H   0  0  0  0  0
    8.7877   -0.5207    7.5110 H   0  0  0  0  0
   10.5914    0.6400    6.6317 H   0  0  0  0  0
   12.7508    0.9543    5.5399 H   0  0  0  0  0
   13.0994    0.1826    3.2098 H   0  0  0  0  0
   11.3082   -0.9080    1.9925 H   0  0  0  0  0
    8.3395   -2.8542    4.4034 H   0  0  0  0  0
    9.6260   -3.3293    3.2958 H   0  0  0  0  0
    7.6654   -4.6943    2.8302 H   0  0  0  0  0
    6.6046   -3.3082    2.8261 H   0  0  0  0  0
    7.6298   -1.9038   -0.3225 H   0  0  0  0  0
    6.6417   -1.7182    1.0941 H   0  0  0  0  0
    9.6683   -1.4505    0.9369 H   0  0  0  0  0
    8.5043   -0.1544    1.2274 H   0  0  0  0  0
    8.9718   -5.1925    0.8744 H   0  0  0  0  0
    9.8618   -3.7036    1.1290 H   0  0  0  0  0
    9.2799   -2.9913   -1.2322 H   0  0  0  0  0
    8.4452   -4.5284   -1.4529 H   0  0  0  0  0
   10.5973   -5.7385   -0.9441 H   0  0  0  0  0
   11.4104   -4.1811   -0.7101 H   0  0  0  0  0
   10.5019   -5.4129   -3.2044 H   0  0  0  0  0
   12.6816   -1.7311   -4.7496 H   0  0  0  0  0
   12.3837   -3.6738   -8.5789 H   0  0  0  0  0
   11.2003   -5.5724   -7.5221 H   0  0  0  0  0
   10.7554   -5.5761   -5.1259 H   0  0  0  0  0
   13.6659   -0.1931   -5.9467 H   0  0  0  0  0
   12.0839   -0.0044   -6.7459 H   0  0  0  0  0
   13.2814    0.6188   -8.8689 H   0  0  0  0  0
   14.8296    0.4596   -8.0208 H   0  0  0  0  0
   13.8437    2.9496   -9.2258 H   0  0  0  0  0
   15.3310    2.7785   -8.2764 H   0  0  0  0  0
   14.4322    4.3832   -6.5828 H   0  0  0  0  0
   12.9566    4.5749   -7.5438 H   0  0  0  0  0
   14.9040    6.6398   -6.7886 H   0  0  0  0  0
   13.4839    6.9381   -7.8064 H   0  0  0  0  0
   14.9299    7.7069   -9.6555 H   0  0  0  0  0
   16.3770    7.2924   -8.7160 H   0  0  0  0  0
   15.4964   10.9056   -8.3167 H   0  0  0  0  0
   15.2775    9.9483   -9.7787 H   0  0  0  0  0
   17.7652    9.8280   -7.9648 H   0  0  0  0  0
   17.6880   10.9602   -9.3077 H   0  0  0  0  0
   18.9812    7.2939  -11.3287 H   0  0  0  0  0
   19.0209    7.3396  -13.8036 H   0  0  0  0  0
   17.8397    9.1281  -15.0320 H   0  0  0  0  0
   16.6213   10.8967  -11.3125 H   0  0  0  0  0
   15.8502    9.9380  -15.4922 H   0  0  0  0  0
   14.3910   12.4182  -15.1513 H   0  0  0  0  0
   14.3711   11.3266  -16.5500 H   0  0  0  0  0
   16.5687   12.2434  -17.3103 H   0  0  0  0  0
   16.6514   13.2542  -15.8739 H   0  0  0  0  0
   14.5022   14.4050  -16.6151 H   0  0  0  0  0
   14.5071   13.3853  -18.0440 H   0  0  0  0  0
   14.5311   15.1519  -19.5400 H   0  0  0  0  0
   15.8859   16.2536  -19.6035 H   0  0  0  0  0
   13.8397   17.4152  -18.8735 H   0  0  0  0  0
   13.6172   16.3223  -17.5336 H   0  0  0  0  0
   16.6851   17.3012  -15.6573 H   0  0  0  0  0
   15.3537   16.2148  -15.6818 H   0  0  0  0  0
   17.5776   16.2060  -17.8062 H   0  0  0  0  0
   17.4562   15.0861  -16.4877 H   0  0  0  0  0
   13.7858   19.4510  -18.4148 H   0  0  0  0  0
   14.4807   21.5742  -19.3768 H   0  0  0  0  0
   16.8455   22.3133  -19.2131 H   0  0  0  0  0
   18.4913   20.8830  -18.0908 H   0  0  0  0  0
   19.7389   19.6614  -16.6173 H   0  0  0  0  0
   19.2830   18.4937  -15.3716 H   0  0  0  0  0
   18.3504   19.9900  -15.5147 H   0  0  0  0  0
  1  2  1  0  0  0
  1 66  1  0  0  0
  1 67  1  0  0  0
  1 68  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 69  1  0  0  0
  5  6  2  0  0  0
  5 70  1  0  0  0
  6  7  1  0  0  0
  6 71  1  0  0  0
  7  8  2  0  0  0
  7 72  1  0  0  0
  8  9  1  0  0  0
  9 14  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 73  1  0  0  0
 10 74  1  0  0  0
 11 12  1  0  0  0
 11 75  1  0  0  0
 11 76  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  1  0  0  0
 13 77  1  0  0  0
 13 78  1  0  0  0
 14 79  1  0  0  0
 14 80  1  0  0  0
 15 16  1  0  0  0
 15 81  1  0  0  0
 15 82  1  0  0  0
 16 17  1  0  0  0
 16 83  1  0  0  0
 16 84  1  0  0  0
 17 18  1  0  0  0
 17 85  1  0  0  0
 17 86  1  0  0  0
 18 19  1  0  0  0
 18 87  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 88  1  0  0  0
 23 24  2  0  0  0
 23 27  1  0  0  0
 24 25  1  0  0  0
 24 89  1  0  0  0
 25 26  2  0  0  0
 25 90  1  0  0  0
 26 91  1  0  0  0
 27 28  1  0  0  0
 28 29  1  0  0  0
 28 92  1  0  0  0
 28 93  1  0  0  0
 29 30  1  0  0  0
 29 94  1  0  0  0
 29 95  1  0  0  0
 30 31  1  0  0  0
 31 32  1  0  0  0
 31 96  1  0  0  0
 31 97  1  0  0  0
 32 33  1  0  0  0
 32 98  1  0  0  0
 32 99  1  0  0  0
 33 34  1  0  0  0
 34 35  1  0  0  0
 34100  1  0  0  0
 34101  1  0  0  0
 35 36  1  0  0  0
 35102  1  0  0  0
 35103  1  0  0  0
 36 37  1  0  0  0
 37 38  1  0  0  0
 37104  1  0  0  0
 37105  1  0  0  0
 38 39  1  0  0  0
 38106  1  0  0  0
 38107  1  0  0  0
 39 40  1  0  0  0
 40 41  2  0  0  0
 40 45  1  0  0  0
 41 42  1  0  0  0
 41108  1  0  0  0
 42 43  2  0  0  0
 42109  1  0  0  0
 43 44  1  0  0  0
 43110  1  0  0  0
 44 45  2  0  0  0
 44 46  1  0  0  0
 45111  1  0  0  0
 46 48  1  0  0  0
 46 47  2  0  0  0
 48 49  1  0  0  0
 48112  1  0  0  0
 49 50  1  0  0  0
 49113  1  0  0  0
 49114  1  0  0  0
 50 51  1  0  0  0
 50115  1  0  0  0
 50116  1  0  0  0
 51 52  1  0  0  0
 51117  1  0  0  0
 51118  1  0  0  0
 52 57  1  0  0  0
 52 53  1  0  0  0
 53 54  1  0  0  0
 53119  1  0  0  0
 53120  1  0  0  0
 54 55  1  0  0  0
 54121  1  0  0  0
 54122  1  0  0  0
 55 56  1  0  0  0
 55 58  1  0  0  0
 56 57  1  0  0  0
 56123  1  0  0  0
 56124  1  0  0  0
 57125  1  0  0  0
 57126  1  0  0  0
 58 59  2  0  0  0
 58 63  1  0  0  0
 59 60  1  0  0  0
 59127  1  0  0  0
 60 61  2  0  0  0
 60128  1  0  0  0
 61 62  1  0  0  0
 61129  1  0  0  0
 62 63  2  0  0  0
 62130  1  0  0  0
 63 64  1  0  0  0
 64 65  1  0  0  0
 65131  1  0  0  0
 65132  1  0  0  0
 65133  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1928121

>  <PubChem CID>
56837636

>  <Formula>
C50H68N6O9

>  <Molecular Weight>
897.127000

>  <IUPAC Name>
N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-3-[2-[2-[2-[2-[3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylcarbamoyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzamide

>  <XlogP>
5.6

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
13

>  <Canonical SMILES>
COC1=CC=CC=C1N2CCN(CC2)CCCNC(=O)C3=CC(=CC=C3)OCCOCCOCCOCCOC4=CC=CC(=C4)C(=O)NCCCN5CCN(CC5)C6=CC=CC=C6OC

>  <Isomeric SMILES>
COC1=CC=CC=C1N2CCN(CC2)CCCNC(=O)C3=CC(=CC=C3)OCCOCCOCCOCCOC4=CC=CC(=C4)C(=O)NCCCN5CCN(CC5)C6=CC=CC=C6OC

>  <InChI Std. ID>
InChI=1S/C50H68N6O9/c1-59-47-17-5-3-15-45(47)55-27-23-53(24-28-55)21-9-19-51-49(57)41-11-7-13-43(39-41)64-37-35-62-33-31-61-32-34-63-36-38-65-44-14-8-12-42(40-44)50(58)52-20-10-22-54-25-29-56(30-26-54)46-16-4-6-18-48(46)60-2/h3-8,11-18,39-40H,9-10,19-38H2,1-2H3,(H,51,57)(H,52,58)

>  <InChI Key>
HFOIDKHQFBQZMF-UHFFFAOYSA-N

