
 CHEMBL133249

103111  0  0  0  0  0  0  0  0999 V2000
    0.8974   -8.7905   -2.8958 C   0  0  0  0  0
   -0.5173   -8.5687   -2.3398 C   0  0  0  0  0
   -1.0692   -7.2481   -2.8950 C   0  0  0  0  0
   -0.1680   -6.0820   -2.4639 C   0  0  0  0  0
    1.2511   -6.3096   -3.0114 C   0  0  0  0  0
    1.8154   -7.6333   -2.4713 C   0  0  0  0  0
    1.8734   -7.5699   -0.9354 C   0  0  0  0  0
    0.4616   -7.3308   -0.3355 C   0  0  0  0  0
   -0.4585   -8.4929   -0.8016 C   0  0  0  0  0
   -0.1062   -6.0151   -0.9275 C   0  0  0  0  0
    0.5374   -7.3180    1.2195 C   0  0  0  0  0
    1.1099   -6.0931    1.7797 N   0  0  0  0  0
    0.3055   -5.1704    2.4020 C   0  0  0  0  0
    0.0390   -4.1179    1.8163 O   0  0  0  0  0
   -0.0466   -5.3432    3.8762 C   0  0  0  0  0
   -1.5157   -5.6859    4.3232 C   0  0  0  0  0
   -1.4548   -6.7070    5.5095 C   0  0  0  0  0
   -0.5953   -6.0383    6.5901 C   0  0  0  0  0
   -1.0053   -5.7201    7.8769 C   0  0  0  0  0
   -0.0908   -5.1044    8.7349 C   0  0  0  0  0
    1.2151   -4.8138    8.3080 C   0  0  0  0  0
    1.6334   -5.1354    7.0155 C   0  0  0  0  0
    0.7277   -5.7471    6.1607 C   0  0  0  0  0
    0.9977   -6.1583    4.7066 C   0  0  0  0  0
    0.6396   -7.6380    4.6107 C   0  0  0  0  0
    1.5094   -8.6580    4.2490 C   0  0  0  0  0
    1.0401   -9.9721    4.2534 C   0  0  0  0  0
   -0.2788  -10.2596    4.6337 C   0  0  0  0  0
   -1.1479   -9.2395    5.0267 C   0  0  0  0  0
   -0.6843   -7.9308    5.0194 C   0  0  0  0  0
   -2.5165   -6.1277    3.2595 C   0  0  0  0  0
   -2.2752   -6.2187    2.0668 O   0  0  0  0  0
   -3.7811   -6.3703    3.7515 N   0  0  0  0  0
   -4.8578   -6.9090    2.9160 C   0  0  0  0  0
   -5.0724   -8.3967    3.2589 C   0  0  0  0  0
   -6.0066   -9.1064    2.3091 C   0  0  0  0  0
   -5.5350   -9.5738    1.0756 C   0  0  0  0  0
   -6.3954  -10.2270    0.1929 C   0  0  0  0  0
   -7.7344  -10.4131    0.5320 C   0  0  0  0  0
   -8.2147   -9.9470    1.7540 C   0  0  0  0  0
   -7.3554   -9.2964    2.6404 C   0  0  0  0  0
   -6.1377   -6.1289    3.2671 C   0  0  0  0  0
   -6.4760   -5.9867    4.4489 O   0  0  0  0  0
   -6.9814   -5.7098    2.2781 N   0  0  0  0  0
   -6.7031   -5.3053    0.9630 C   0  0  0  0  0
   -7.7579   -5.3270    0.0448 C   0  0  0  0  0
   -7.5711   -4.8944   -1.2754 C   0  0  0  0  0
   -6.3151   -4.4155   -1.6625 C   0  0  0  0  0
   -5.2652   -4.3344   -0.7393 C   0  0  0  0  0
   -5.4623   -4.7959    0.5705 C   0  0  0  0  0
   -3.9271   -3.8047   -1.1711 C   0  0  0  0  0
   -3.2321   -4.8483   -1.8317 O   0  0  0  0  0
   -8.6833   -5.0037   -2.2838 C   0  0  0  0  0
   -8.6041   -6.2360   -2.9866 O   0  0  0  0  0
    1.2981   -9.7436   -2.5304 H   0  0  0  0  0
    0.8632   -8.8579   -3.9904 H   0  0  0  0  0
   -1.1687   -9.3947   -2.6453 H   0  0  0  0  0
   -1.1239   -7.2914   -3.9900 H   0  0  0  0  0
   -2.0919   -7.0965   -2.5351 H   0  0  0  0  0
   -0.5648   -5.1397   -2.8585 H   0  0  0  0  0
    1.2313   -6.3295   -4.1079 H   0  0  0  0  0
    1.9042   -5.4775   -2.7205 H   0  0  0  0  0
    2.8223   -7.7962   -2.8716 H   0  0  0  0  0
    2.5605   -6.7712   -0.6306 H   0  0  0  0  0
    2.2920   -8.5086   -0.5500 H   0  0  0  0  0
   -0.0952   -9.4477   -0.4017 H   0  0  0  0  0
   -1.4731   -8.3509   -0.4063 H   0  0  0  0  0
   -1.1018   -5.8225   -0.5148 H   0  0  0  0  0
    0.5183   -5.1565   -0.6562 H   0  0  0  0  0
    1.1864   -8.1406    1.5424 H   0  0  0  0  0
   -0.4435   -7.5034    1.6568 H   0  0  0  0  0
    1.6140   -5.6034    1.0531 H   0  0  0  0  0
    0.0988   -4.3034    4.2268 H   0  0  0  0  0
   -1.9434   -4.7471    4.7120 H   0  0  0  0  0
   -2.4344   -6.9869    5.9083 H   0  0  0  0  0
   -2.0103   -5.9441    8.2207 H   0  0  0  0  0
   -0.3909   -4.8481    9.7486 H   0  0  0  0  0
    1.9088   -4.3344    8.9950 H   0  0  0  0  0
    2.6447   -4.9078    6.6936 H   0  0  0  0  0
    2.0333   -5.9590    4.4133 H   0  0  0  0  0
    2.5354   -8.4420    3.9665 H   0  0  0  0  0
    1.7075  -10.7832    3.9705 H   0  0  0  0  0
   -0.6197  -11.2923    4.6435 H   0  0  0  0  0
   -2.1550   -9.4776    5.3542 H   0  0  0  0  0
   -4.0360   -6.1056    4.6972 H   0  0  0  0  0
   -4.5912   -6.8271    1.8629 H   0  0  0  0  0
   -5.4459   -8.5054    4.2867 H   0  0  0  0  0
   -4.1083   -8.9228    3.2509 H   0  0  0  0  0
   -4.4916   -9.4381    0.7974 H   0  0  0  0  0
   -6.0201  -10.5941   -0.7588 H   0  0  0  0  0
   -8.4028  -10.9249   -0.1560 H   0  0  0  0  0
   -9.2585  -10.0951    2.0184 H   0  0  0  0  0
   -7.7463   -8.9424    3.5928 H   0  0  0  0  0
   -7.9273   -5.5475    2.6021 H   0  0  0  0  0
   -8.7280   -5.7187    0.3415 H   0  0  0  0  0
   -6.1465   -4.0989   -2.6921 H   0  0  0  0  0
   -4.6449   -4.6972    1.2801 H   0  0  0  0  0
   -3.3316   -3.4546   -0.3219 H   0  0  0  0  0
   -4.0439   -2.9659   -1.8643 H   0  0  0  0  0
   -3.1760   -5.5789   -1.1875 H   0  0  0  0  0
   -8.6282   -4.1838   -3.0084 H   0  0  0  0  0
   -9.6622   -4.9423   -1.7972 H   0  0  0  0  0
   -7.7576   -6.6577   -2.7570 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 55  1  0  0  0
  1 56  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  2 57  1  0  0  0
  3  4  1  0  0  0
  3 58  1  0  0  0
  3 59  1  0  0  0
  4  5  1  0  0  0
  4 10  1  0  0  0
  4 60  1  0  0  0
  5  6  1  0  0  0
  5 61  1  0  0  0
  5 62  1  0  0  0
  6  7  1  0  0  0
  6 63  1  0  0  0
  7  8  1  0  0  0
  7 64  1  0  0  0
  7 65  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  8 11  1  0  0  0
  9 66  1  0  0  0
  9 67  1  0  0  0
 10 68  1  0  0  0
 10 69  1  0  0  0
 11 12  1  0  0  0
 11 70  1  0  0  0
 11 71  1  0  0  0
 12 13  1  0  0  0
 12 72  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 24  1  0  0  0
 15 16  1  0  0  0
 15 73  1  0  0  0
 16 17  1  0  0  0
 16 31  1  0  0  0
 16 74  1  0  0  0
 17 18  1  0  0  0
 17 30  1  0  0  0
 17 75  1  0  0  0
 18 23  1  0  0  0
 18 19  2  0  0  0
 19 20  1  0  0  0
 19 76  1  0  0  0
 20 21  2  0  0  0
 20 77  1  0  0  0
 21 22  1  0  0  0
 21 78  1  0  0  0
 22 23  2  0  0  0
 22 79  1  0  0  0
 23 24  1  0  0  0
 24 25  1  0  0  0
 24 80  1  0  0  0
 25 30  1  0  0  0
 25 26  2  0  0  0
 26 27  1  0  0  0
 26 81  1  0  0  0
 27 28  2  0  0  0
 27 82  1  0  0  0
 28 29  1  0  0  0
 28 83  1  0  0  0
 29 30  2  0  0  0
 29 84  1  0  0  0
 31 33  1  0  0  0
 31 32  2  0  0  0
 33 34  1  0  0  0
 33 85  1  0  0  0
 34 42  1  0  0  0
 34 35  1  0  0  0
 34 86  1  0  0  0
 35 36  1  0  0  0
 35 87  1  0  0  0
 35 88  1  0  0  0
 36 37  2  0  0  0
 36 41  1  0  0  0
 37 38  1  0  0  0
 37 89  1  0  0  0
 38 39  2  0  0  0
 38 90  1  0  0  0
 39 40  1  0  0  0
 39 91  1  0  0  0
 40 41  2  0  0  0
 40 92  1  0  0  0
 41 93  1  0  0  0
 42 44  1  0  0  0
 42 43  2  0  0  0
 44 45  1  0  0  0
 44 94  1  0  0  0
 45 50  1  0  0  0
 45 46  2  0  0  0
 46 47  1  0  0  0
 46 95  1  0  0  0
 47 48  2  0  0  0
 47 53  1  0  0  0
 48 49  1  0  0  0
 48 96  1  0  0  0
 49 50  2  0  0  0
 49 51  1  0  0  0
 50 97  1  0  0  0
 51 52  1  0  0  0
 51 98  1  0  0  0
 51 99  1  0  0  0
 52100  1  0  0  0
 53 54  1  0  0  0
 53101  1  0  0  0
 53102  1  0  0  0
 54103  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL133249

>  <PubChem CID>
10628696

>  <Formula>
C46H49N3O5

>  <Molecular Weight>
723.914000

>  <IUPAC Name>


>  <XlogP>
5.8

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1C2CC3CC1CC(C2)(C3)CNC(=O)C4C(C5C6=CC=CC=C6C4C7=CC=CC=C57)C(=O)NC(CC8=CC=CC=C8)C(=O)NC9=CC(=CC(=C9)CO)CO

>  <Isomeric SMILES>
C1C2CC3CC1CC(C2)(C3)CNC(=O)C4C(C5C6=CC=CC=C6C4C7=CC=CC=C57)C(=O)N[C@@H](CC8=CC=CC=C8)C(=O)NC9=CC(=CC(=C9)CO)CO

>  <InChI Std. ID>
InChI=1S/C46H49N3O5/c50-24-31-17-32(25-51)19-33(18-31)48-43(52)38(20-27-8-2-1-3-9-27)49-45(54)42-40-36-12-6-4-10-34(36)39(35-11-5-7-13-37(35)40)41(42)44(53)47-26-46-21-28-14-29(22-46)16-30(15-28)23-46/h1-13,17-19,28-30,38-42,50-51H,14-16,20-26H2,(H,47,53)(H,48,52)(H,49,54)/t28?,29?,30?,38-,39?,40?,41?,42?,46?/m0/s1

>  <InChI Key>
FAESKQGIFZWELQ-JZFOZEKSSA-N

