
 CHEMBL2310916

 73 77  0  0  0  0  0  0  0  0999 V2000
    4.2932    9.4058   -3.5541 C   0  0  0  0  0
    4.8952    8.4677   -2.6584 O   0  0  0  0  0
    4.0384    7.6129   -2.0472 C   0  0  0  0  0
    2.8239    7.5955   -2.1664 O   0  0  0  0  0
    4.7635    6.6331   -1.2161 C   0  0  0  0  0
    6.0434    6.7916   -0.8529 C   0  0  0  0  0
    6.7252    5.7428   -0.0600 C   0  0  0  0  0
    6.2370    4.6420    0.1460 O   0  0  0  0  0
    7.9535    6.1497    0.3808 N   0  0  0  0  0
    8.9134    5.2659    1.0638 C   0  0  0  0  0
    9.6873    4.4054    0.0154 C   0  0  0  0  0
   11.2373    4.6342    0.1458 C   0  0  0  0  0
   11.3779    6.1422   -0.0687 C   0  0  0  0  0
   10.7664    6.8886    0.8717 C   0  0  0  0  0
    9.9390    6.1068    1.9118 C   0  0  0  0  0
   10.9497    5.1692    2.6591 C   0  0  0  0  0
   11.7402    4.3763    1.5883 C   0  0  0  0  0
   13.2765    4.5152    1.7344 C   0  0  0  0  0
   14.0105    4.7333    0.4041 C   0  0  0  0  0
   13.5426    3.8969   -0.7015 N   0  0  0  0  0
   12.0772    3.6548   -0.7426 C   0  0  0  0  0
   11.8750    2.1334   -0.3301 C   0  0  0  0  0
   11.4567    1.8998    1.1054 C   0  0  0  0  0
   11.3319    2.9989    1.9376 C   0  0  0  0  0
   10.6177    2.9747    3.1082 C   0  0  0  0  0
   10.1503    1.7776    3.6002 C   0  0  0  0  0
   10.3751    0.6128    2.8637 C   0  0  0  0  0
   11.0045    0.6754    1.6022 C   0  0  0  0  0
    9.4462    1.7138    4.7621 O   0  0  0  0  0
   10.3335    4.2224    3.5978 O   0  0  0  0  0
   14.0546    4.3200   -2.0114 C   0  0  0  0  0
   15.5535    4.3419   -2.0907 C   0  0  0  0  0
   16.2950    3.3899   -2.6730 C   0  0  0  0  0
    9.3142    7.0939    2.7350 O   0  0  0  0  0
    8.5612    6.5928    3.8307 C   0  0  0  0  0
    0.4824   -0.1707    0.1870 C   0  0  0  0  0
   -0.1516   -0.7955   -0.6383 O   0  0  0  0  0
    0.3712    1.3575    0.4142 C   0  0  0  0  0
    1.1238    1.9332    1.1861 O   0  0  0  0  0
   -0.6153    1.9610   -0.2438 O   0  0  0  0  0
    1.3744   -0.7029    1.0520 O   0  0  0  0  0
    4.0389   10.3162   -3.0051 H   0  0  0  0  0
    3.4086    9.0010   -4.0555 H   0  0  0  0  0
    5.0313    9.6563   -4.3219 H   0  0  0  0  0
    4.1811    5.7718   -0.9068 H   0  0  0  0  0
    6.6179    7.6619   -1.1440 H   0  0  0  0  0
    8.2777    7.0843    0.1693 H   0  0  0  0  0
    8.3282    4.6013    1.7094 H   0  0  0  0  0
    9.3713    4.6556   -1.0075 H   0  0  0  0  0
    9.4008    3.3568    0.1463 H   0  0  0  0  0
   11.9391    6.5641   -0.8944 H   0  0  0  0  0
   10.7853    7.9727    0.8788 H   0  0  0  0  0
   11.6052    5.7956    3.2779 H   0  0  0  0  0
   13.5271    5.3659    2.3804 H   0  0  0  0  0
   13.7062    3.6337    2.2298 H   0  0  0  0  0
   13.9545    5.7965    0.1403 H   0  0  0  0  0
   15.0740    4.5341    0.5861 H   0  0  0  0  0
   11.7179    3.7455   -1.7771 H   0  0  0  0  0
   11.0775    1.7322   -0.9701 H   0  0  0  0  0
   12.7740    1.5427   -0.5482 H   0  0  0  0  0
   10.0063   -0.3388    3.2378 H   0  0  0  0  0
   11.0849   -0.2277    1.0018 H   0  0  0  0  0
    9.3944    2.6284    5.0957 H   0  0  0  0  0
   13.6723    5.3141   -2.2765 H   0  0  0  0  0
   13.6834    3.6327   -2.7837 H   0  0  0  0  0
   16.0534    5.2078   -1.6634 H   0  0  0  0  0
   15.8420    2.5029   -3.1049 H   0  0  0  0  0
   17.3771    3.4678   -2.7032 H   0  0  0  0  0
    7.8752    5.7965    3.5323 H   0  0  0  0  0
    7.9665    7.4168    4.2347 H   0  0  0  0  0
    9.2284    6.2481    4.6248 H   0  0  0  0  0
   -0.5763    2.9047    0.0119 H   0  0  0  0  0
    1.7736    0.0085    1.6038 H   0  0  0  0  0
  1  2  1  0  0  0
  1 42  1  0  0  0
  1 43  1  0  0  0
  1 44  1  0  0  0
  2  3  1  0  0  0
  3  5  1  0  0  0
  3  4  2  0  0  0
  5  6  2  0  0  0
  5 45  1  0  0  0
  6  7  1  0  0  0
  6 46  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 10  1  0  0  0
  9 47  1  0  0  0
 10 11  1  0  0  0
 10 15  1  0  0  0
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 12 21  1  0  0  0
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 15 16  1  0  0  0
 15 34  1  0  0  0
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 16 53  1  0  0  0
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 17 24  1  0  0  0
 18 19  1  0  0  0
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 18 55  1  0  0  0
 19 20  1  0  0  0
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 20 21  1  0  0  0
 20 31  1  0  0  0
 21 22  1  0  0  0
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 22 23  1  0  0  0
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 23 28  1  0  0  0
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 24 25  1  0  0  0
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 25 26  2  0  0  0
 26 27  1  0  0  0
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 27 28  2  0  0  0
 27 61  1  0  0  0
 28 62  1  0  0  0
 29 63  1  0  0  0
 31 32  1  0  0  0
 31 64  1  0  0  0
 31 65  1  0  0  0
 32 33  2  0  0  0
 32 66  1  0  0  0
 33 67  1  0  0  0
 33 68  1  0  0  0
 34 35  1  0  0  0
 35 69  1  0  0  0
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 35 71  1  0  0  0
 36 41  1  0  0  0
 36 38  1  0  0  0
 36 37  2  0  0  0
 38 40  1  0  0  0
 38 39  2  0  0  0
 40 72  1  0  0  0
 41 73  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2310916

>  <PubChem CID>
71717281

>  <Formula>
C29H32N2O10

>  <Molecular Weight>
568.579000

>  <IUPAC Name>


>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
11

>  <Canonical SMILES>
COC(=O)C=CC(=O)NC1CC23C=CC1(C4C25CCN(C3CC6=C5C(=C(C=C6)O)O4)CC=C)OC.C(=O)(C(=O)O)O

>  <Isomeric SMILES>
COC(=O)/C=C/C(=O)N[C@H]1C[C@@]23C=CC1([C@H]4[C@@]25CCN([C@@H]3CC6=C5C(=C(C=C6)O)O4)CC=C)OC.C(=O)(C(=O)O)O

>  <InChI Std. ID>
InChI=1S/C27H30N2O6.C2H2O4/c1-4-12-29-13-11-26-22-16-5-6-17(30)23(22)35-24(26)27(34-3)10-9-25(26,19(29)14-16)15-18(27)28-20(31)7-8-21(32)33-2;3-1(4)2(5)6/h4-10,18-19,24,30H,1,11-15H2,2-3H3,(H,28,31);(H,3,4)(H,5,6)/b8-7+;/t18-,19+,24+,25+,26-,27?;/m0./s1

>  <InChI Key>
AVNHYMJFVJNVLA-BOAUNOCZSA-N

