
 CHEMBL1774217

127131  0  0  0  0  0  0  0  0999 V2000
    9.7177  -10.0724   -4.5791 C   0  0  0  0  0
    9.9316  -11.2453   -5.5009 C   0  0  0  0  0
   10.6823  -12.3317   -5.0254 C   0  0  0  0  0
   10.9587  -13.4207   -5.8381 C   0  0  0  0  0
   10.5482  -13.3589   -7.1625 C   0  0  0  0  0
    9.7844  -12.2820   -7.6336 C   0  0  0  0  0
    9.4382  -11.2667   -6.7808 N   0  0  0  0  0
    8.4701  -10.2128   -7.2301 C   0  0  0  0  0
    7.0325  -10.7016   -7.0165 C   0  0  0  0  0
    6.7849  -10.9089   -5.6234 O   0  0  0  0  0
    5.4364  -11.3313   -5.3858 C   0  0  0  0  0
    5.2360  -11.6132   -3.8976 C   0  0  0  0  0
    3.8920  -12.0255   -3.6828 O   0  0  0  0  0
    3.5457  -12.1952   -2.3161 C   0  0  0  0  0
    4.1668  -13.4071   -1.6072 C   0  0  0  0  0
    3.6461  -14.5194   -1.6298 O   0  0  0  0  0
    5.3582  -13.1115   -0.9502 N   0  0  0  0  0
    6.1777  -13.9947   -0.2891 C   0  0  0  0  0
    7.2674  -13.6352    0.2896 N   0  0  0  0  0
    7.7314  -12.2593    0.2653 C   0  0  0  0  0
    9.0319  -12.1523    1.0559 C   0  0  0  0  0
   10.1859  -12.9751    0.4618 C   0  0  0  0  0
   11.5093  -12.6904    1.1816 C   0  0  0  0  0
   12.6194  -13.6490    0.7182 C   0  0  0  0  0
   13.2709  -13.4354   -0.3047 O   0  0  0  0  0
   12.8391  -14.7185    1.5533 N   0  0  0  0  0
   13.9668  -15.6065    1.3661 C   0  0  0  0  0
   14.2047  -16.5146    2.5504 C   0  0  0  0  0
   14.6769  -17.8195    2.3351 C   0  0  0  0  0
   14.9278  -18.6735    3.4118 C   0  0  0  0  0
   14.7119  -18.2299    4.7100 C   0  0  0  0  0
   14.2744  -16.9335    4.9529 C   0  0  0  0  0
   14.0381  -16.0736    3.8753 C   0  0  0  0  0
   14.9490  -19.1047    5.7278 O   0  0  0  0  0
   11.9909  -11.3359    0.8980 N   0  0  0  0  0
   11.9216  -10.3380    1.8560 C   0  0  0  0  0
   11.3694  -10.5372    2.9376 O   0  0  0  0  0
   12.5490   -8.9854    1.4482 C   0  0  0  0  0
   11.5898   -7.8156    1.7576 C   0  0  0  0  0
   10.2075   -7.9702    1.5219 C   0  0  0  0  0
    9.2996   -6.9351    1.7609 C   0  0  0  0  0
    9.7564   -5.7005    2.2035 C   0  0  0  0  0
   11.1171   -5.5099    2.4174 C   0  0  0  0  0
   12.0217   -6.5570    2.2060 C   0  0  0  0  0
   13.9903   -8.8577    1.9623 C   0  0  0  0  0
   14.8617   -7.9182    1.3777 C   0  0  0  0  0
   16.1575   -7.7329    1.8665 C   0  0  0  0  0
   16.6265   -8.5204    2.9137 C   0  0  0  0  0
   15.8004   -9.4892    3.4738 C   0  0  0  0  0
   14.4909   -9.6471    3.0129 C   0  0  0  0  0
    5.8302  -15.2988   -0.2419 N   0  0  0  0  0
    9.3837  -12.2727   -9.0865 C   0  0  0  0  0
   11.6954  -14.5608   -5.2821 C   0  0  0  0  0
   11.5324  -15.8259   -5.7004 C   0  0  0  0  0
   12.2327  -16.9564   -5.1400 C   0  0  0  0  0
   12.2219  -17.2758   -3.8364 C   0  0  0  0  0
   12.9045  -18.4587   -3.2970 C   0  0  0  0  0
   12.3168  -19.1805   -2.2564 C   0  0  0  0  0
   12.9593  -20.3052   -1.7223 C   0  0  0  0  0
   14.2054  -20.7407   -2.2005 C   0  0  0  0  0
   14.7861  -19.9986   -3.2363 C   0  0  0  0  0
   14.1546  -18.8681   -3.7682 C   0  0  0  0  0
   14.8007  -21.8842   -1.6445 N   0  0  0  0  0
   15.1409  -21.7247   -0.2276 C   0  0  0  0  0
   15.8144  -22.5768   -2.4389 C   0  0  0  0  0
   10.2357  -10.2140   -3.6243 H   0  0  0  0  0
    8.6598   -9.9302   -4.3525 H   0  0  0  0  0
   10.1258   -9.1625   -5.0300 H   0  0  0  0  0
   11.0416  -12.3284   -3.9957 H   0  0  0  0  0
   10.8161  -14.1615   -7.8490 H   0  0  0  0  0
    8.6626   -9.9840   -8.2814 H   0  0  0  0  0
    8.6597   -9.2938   -6.6721 H   0  0  0  0  0
    6.8568  -11.6412   -7.5497 H   0  0  0  0  0
    6.3376   -9.9449   -7.3971 H   0  0  0  0  0
    5.2181  -12.2362   -5.9653 H   0  0  0  0  0
    4.7418  -10.5483   -5.7125 H   0  0  0  0  0
    5.4580  -10.7109   -3.3156 H   0  0  0  0  0
    5.9313  -12.3981   -3.5806 H   0  0  0  0  0
    2.4586  -12.3291   -2.2706 H   0  0  0  0  0
    3.7605  -11.2763   -1.7576 H   0  0  0  0  0
    5.6516  -12.1502   -0.9429 H   0  0  0  0  0
    6.9922  -11.5935    0.7286 H   0  0  0  0  0
    7.9035  -11.9231   -0.7644 H   0  0  0  0  0
    8.8627  -12.4636    2.0941 H   0  0  0  0  0
    9.3062  -11.0951    1.0799 H   0  0  0  0  0
   10.2871  -12.7533   -0.6083 H   0  0  0  0  0
    9.9502  -14.0435    0.5407 H   0  0  0  0  0
   11.3786  -12.8148    2.2629 H   0  0  0  0  0
   12.1771  -14.9290    2.2901 H   0  0  0  0  0
   14.8655  -15.0067    1.1802 H   0  0  0  0  0
   13.7597  -16.1945    0.4645 H   0  0  0  0  0
   14.8560  -18.1822    1.3246 H   0  0  0  0  0
   15.2914  -19.6829    3.2386 H   0  0  0  0  0
   14.1205  -16.5734    5.9655 H   0  0  0  0  0
   13.7256  -15.0526    4.0845 H   0  0  0  0  0
   14.7230  -18.6760    6.5697 H   0  0  0  0  0
   12.6705  -11.2499    0.1474 H   0  0  0  0  0
   12.6253   -9.0010    0.3498 H   0  0  0  0  0
    9.8083   -8.9181    1.1743 H   0  0  0  0  0
    8.2357   -7.0989    1.6124 H   0  0  0  0  0
    9.0564   -4.8912    2.3911 H   0  0  0  0  0
   11.4810   -4.5456    2.7639 H   0  0  0  0  0
   13.0676   -6.3538    2.4146 H   0  0  0  0  0
   14.5189   -7.2855    0.5607 H   0  0  0  0  0
   16.7972   -6.9660    1.4385 H   0  0  0  0  0
   17.6334   -8.3768    3.2977 H   0  0  0  0  0
   16.1677  -10.1143    4.2839 H   0  0  0  0  0
   13.8747  -10.3978    3.5040 H   0  0  0  0  0
    4.8589  -15.5228   -0.4539 H   0  0  0  0  0
    6.2383  -15.8209    0.5235 H   0  0  0  0  0
    9.7347  -13.1713   -9.6058 H   0  0  0  0  0
    9.8291  -11.4111   -9.5928 H   0  0  0  0  0
    8.2972  -12.2438   -9.1943 H   0  0  0  0  0
   12.3781  -14.3504   -4.4589 H   0  0  0  0  0
   10.8671  -16.0811   -6.5209 H   0  0  0  0  0
   12.7284  -17.6010   -5.8641 H   0  0  0  0  0
   11.6652  -16.6790   -3.1182 H   0  0  0  0  0
   11.3435  -18.8975   -1.8631 H   0  0  0  0  0
   12.4559  -20.8710   -0.9414 H   0  0  0  0  0
   15.7563  -20.2687   -3.6412 H   0  0  0  0  0
   14.6624  -18.3137   -4.5531 H   0  0  0  0  0
   14.2527  -21.5471    0.3877 H   0  0  0  0  0
   15.8443  -20.8960   -0.0832 H   0  0  0  0  0
   15.6122  -22.6360    0.1571 H   0  0  0  0  0
   15.4498  -22.7807   -3.4525 H   0  0  0  0  0
   16.0446  -23.5478   -1.9865 H   0  0  0  0  0
   16.7468  -22.0046   -2.4948 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  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 69  1  0  0  0
  4  5  2  0  0  0
  4 53  1  0  0  0
  5  6  1  0  0  0
  5 70  1  0  0  0
  6  7  2  0  0  0
  6 52  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 71  1  0  0  0
  8 72  1  0  0  0
  9 10  1  0  0  0
  9 73  1  0  0  0
  9 74  1  0  0  0
 10 11  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 77  1  0  0  0
 12 78  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 14 79  1  0  0  0
 14 80  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 17 18  1  0  0  0
 17 81  1  0  0  0
 18 51  1  0  0  0
 18 19  2  0  0  0
 19 20  1  0  0  0
 20 21  1  0  0  0
 20 82  1  0  0  0
 20 83  1  0  0  0
 21 22  1  0  0  0
 21 84  1  0  0  0
 21 85  1  0  0  0
 22 23  1  0  0  0
 22 86  1  0  0  0
 22 87  1  0  0  0
 23 35  1  0  0  0
 23 24  1  0  0  0
 23 88  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 27  1  0  0  0
 26 89  1  0  0  0
 27 28  1  0  0  0
 27 90  1  0  0  0
 27 91  1  0  0  0
 28 29  2  0  0  0
 28 33  1  0  0  0
 29 30  1  0  0  0
 29 92  1  0  0  0
 30 31  2  0  0  0
 30 93  1  0  0  0
 31 32  1  0  0  0
 31 34  1  0  0  0
 32 33  2  0  0  0
 32 94  1  0  0  0
 33 95  1  0  0  0
 34 96  1  0  0  0
 35 36  1  0  0  0
 35 97  1  0  0  0
 36 38  1  0  0  0
 36 37  2  0  0  0
 38 45  1  0  0  0
 38 39  1  0  0  0
 38 98  1  0  0  0
 39 40  2  0  0  0
 39 44  1  0  0  0
 40 41  1  0  0  0
 40 99  1  0  0  0
 41 42  2  0  0  0
 41100  1  0  0  0
 42 43  1  0  0  0
 42101  1  0  0  0
 43 44  2  0  0  0
 43102  1  0  0  0
 44103  1  0  0  0
 45 46  2  0  0  0
 45 50  1  0  0  0
 46 47  1  0  0  0
 46104  1  0  0  0
 47 48  2  0  0  0
 47105  1  0  0  0
 48 49  1  0  0  0
 48106  1  0  0  0
 49 50  2  0  0  0
 49107  1  0  0  0
 50108  1  0  0  0
 51109  1  0  0  0
 51110  1  0  0  0
 52111  1  0  0  0
 52112  1  0  0  0
 52113  1  0  0  0
 53 54  2  0  0  0
 53114  1  0  0  0
 54 55  1  0  0  0
 54115  1  0  0  0
 55 56  2  0  0  0
 55116  1  0  0  0
 56 57  1  0  0  0
 56117  1  0  0  0
 57 58  2  0  0  0
 57 62  1  0  0  0
 58 59  1  0  0  0
 58118  1  0  0  0
 59 60  2  0  0  0
 59119  1  0  0  0
 60 61  1  0  0  0
 60 63  1  0  0  0
 61 62  2  0  0  0
 61120  1  0  0  0
 62121  1  0  0  0
 63 65  1  0  0  0
 63 64  1  0  0  0
 64122  1  0  0  0
 64123  1  0  0  0
 64124  1  0  0  0
 65125  1  0  0  0
 65126  1  0  0  0
 65127  1  0  0  0
M  CHG  1   7   1
M  END

>  <Chemical Name>
CHEMBL1774217

>  <PubChem CID>
54584290

>  <Formula>
C52H62N7O6+

>  <Molecular Weight>
881.111000

>  <IUPAC Name>
(2R)-5-[[amino-[[2-[2-[2-[4-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-2,6-dimethylpyridin-1-ium-1-yl]ethoxy]ethoxy]acetyl]amino]methylidene]amino]-2-[(2,2-diphenylacetyl)amino]-N-[(4-hydroxyphenyl)methyl]pentanamide

>  <XlogP>
7.5

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC1=CC(=CC(=[N+]1CCOCCOCC(=O)NC(=NCCCC(C(=O)NCC2=CC=C(C=C2)O)NC(=O)C(C3=CC=CC=C3)C4=CC=CC=C4)N)C)C=CC=CC5=CC=C(C=C5)N(C)C

>  <Isomeric SMILES>
CC1=CC(=CC(=[N+]1CCOCCOCC(=O)NC(=NCCC[C@H](C(=O)NCC2=CC=C(C=C2)O)NC(=O)C(C3=CC=CC=C3)C4=CC=CC=C4)N)C)/C=C/C=C/C5=CC=C(C=C5)N(C)C

>  <InChI Std. ID>
InChI=1S/C52H61N7O6/c1-38-34-42(15-12-11-14-40-21-25-45(26-22-40)58(3)4)35-39(2)59(38)30-31-64-32-33-65-37-48(61)57-52(53)54-29-13-20-47(50(62)55-36-41-23-27-46(60)28-24-41)56-51(63)49(43-16-7-5-8-17-43)44-18-9-6-10-19-44/h5-12,14-19,21-28,34-35,47,49H,13,20,29-33,36-37H2,1-4H3,(H5-,53,54,55,56,57,60,61,62,63)/p+1/t47-/m1/s1

>  <InChI Key>
BCDQMOPJFSESOA-QZNUWAOFSA-O

