
 CHEMBL1834898

113127  0  0  0  0  0  0  0  0999 V2000
    0.6985    1.9562    0.8591 C   0  0  0  0  0
    0.0610    1.4135   -0.4336 C   0  0  0  0  0
    0.9483    0.1540   -0.2887 C   0  0  0  0  0
    1.8710    0.9905    0.6318 C   0  0  0  0  0
    0.3296   -1.0956    0.3672 C   0  0  0  0  0
   -0.6783   -1.8072   -0.4585 N   0  0  0  0  0
   -0.1730   -2.1141   -1.7960 C   0  0  0  0  0
    0.6354   -3.3919   -1.8107 C   0  0  0  0  0
   -0.1505   -4.5880   -1.2209 C   0  0  0  0  0
   -0.0835   -5.8863   -2.0018 C   0  0  0  0  0
   -0.8672   -5.7840   -3.3228 C   0  0  0  0  0
   -2.3637   -5.5238   -2.8453 C   0  0  0  0  0
   -2.5364   -4.2502   -1.9279 C   0  0  0  0  0
   -1.5618   -4.2681   -0.7208 C   0  0  0  0  0
   -1.3066   -3.0112    0.2258 C   0  0  0  0  0
   -0.5121   -3.5749    1.5221 C   0  0  0  0  0
    0.5889   -4.5769    1.2093 C   0  0  0  0  0
    0.6852   -5.0455   -0.0881 C   0  0  0  0  0
    1.5143   -6.0611   -0.5308 C   0  0  0  0  0
    2.3427   -6.6716    0.3721 C   0  0  0  0  0
    2.3132   -6.2296    1.7044 C   0  0  0  0  0
    1.4380   -5.1909    2.1255 C   0  0  0  0  0
    3.1256   -7.7258    0.0278 O   0  0  0  0  0
    1.2857   -6.3563   -1.8728 O   0  0  0  0  0
   -2.1565   -5.3366    0.0645 O   0  0  0  0  0
   -0.5866   -4.7679   -4.4478 C   0  0  0  0  0
   -1.2207   -5.3998   -5.6046 N   0  0  0  0  0
   -0.4045   -5.0323   -6.7479 C   0  0  0  0  0
    0.7022   -4.1427   -6.1837 C   0  0  0  0  0
    0.7541   -4.4739   -4.7875 O   0  0  0  0  0
    0.0883   -6.2091   -7.3834 O   0  0  0  0  0
    0.1961   -7.2511   -6.3541 C   0  0  0  0  0
   -0.9353   -6.8255   -5.3771 C   0  0  0  0  0
   -0.7542   -7.0663   -3.9912 O   0  0  0  0  0
   -0.1869   -8.5506   -7.1131 C   0  0  0  0  0
    0.0420   -9.8607   -6.3417 C   0  0  0  0  0
    1.3258   -9.8580   -5.4855 C   0  0  0  0  0
    2.2190  -11.1600   -5.4757 C   0  0  0  0  0
    3.5013  -11.0180   -4.5256 C   0  0  0  0  0
    3.9127   -9.6040   -4.1862 C   0  0  0  0  0
    3.2437   -8.5770   -4.8174 C   0  0  0  0  0
    2.2776   -8.7514   -5.9355 C   0  0  0  0  0
    1.7149   -7.3126   -5.9860 C   0  0  0  0  0
    2.1912   -6.5535   -4.8467 O   0  0  0  0  0
    3.2138   -7.2973   -4.3288 C   0  0  0  0  0
    4.0685   -6.9344   -3.3126 C   0  0  0  0  0
    4.9078   -7.8994   -2.7599 C   0  0  0  0  0
    4.8040   -9.2479   -3.1660 C   0  0  0  0  0
    4.0505   -5.6709   -2.8047 O   0  0  0  0  0
    3.0747   -9.1062   -7.2211 C   0  0  0  0  0
    2.7827  -10.4967   -7.7894 C   0  0  0  0  0
    2.7199  -11.5837   -6.8097 N   0  0  0  0  0
    1.9945  -12.7639   -7.3207 C   0  0  0  0  0
    2.6299  -13.3677   -8.5793 C   0  0  0  0  0
    3.8577  -14.2915   -8.3689 C   0  0  0  0  0
    2.8891  -15.4913   -8.3653 C   0  0  0  0  0
    1.8881  -14.6120   -9.1344 C   0  0  0  0  0
    0.8395   -9.6109   -4.1520 O   0  0  0  0  0
    0.9596    3.0180    0.8472 H   0  0  0  0  0
    0.1214    1.7386    1.7637 H   0  0  0  0  0
    0.2969    2.0096   -1.3230 H   0  0  0  0  0
   -1.0200    1.2569   -0.3916 H   0  0  0  0  0
    1.5070   -0.0906   -1.1989 H   0  0  0  0  0
    2.2568    0.4873    1.5220 H   0  0  0  0  0
    2.7142    1.4451    0.0964 H   0  0  0  0  0
   -0.1525   -0.7861    1.3022 H   0  0  0  0  0
    1.1589   -1.7667    0.6171 H   0  0  0  0  0
    0.4185   -1.3116   -2.2399 H   0  0  0  0  0
   -1.0045   -2.1630   -2.4969 H   0  0  0  0  0
    0.9872   -3.5807   -2.8169 H   0  0  0  0  0
    1.5702   -3.1994   -1.2621 H   0  0  0  0  0
   -0.6313   -6.6876   -1.4675 H   0  0  0  0  0
   -2.7232   -6.4108   -2.3051 H   0  0  0  0  0
   -3.0438   -5.4375   -3.7018 H   0  0  0  0  0
   -2.4646   -3.3602   -2.5474 H   0  0  0  0  0
   -3.5711   -4.2568   -1.5586 H   0  0  0  0  0
   -2.2766   -2.6638    0.6042 H   0  0  0  0  0
   -0.1253   -2.7733    2.1564 H   0  0  0  0  0
   -1.2511   -4.0973    2.1455 H   0  0  0  0  0
    2.9546   -6.7171    2.4358 H   0  0  0  0  0
    1.4192   -4.9071    3.1749 H   0  0  0  0  0
    2.9879   -7.8518   -0.9333 H   0  0  0  0  0
   -1.4817   -5.7944    0.5951 H   0  0  0  0  0
   -1.0739   -3.8076   -4.2507 H   0  0  0  0  0
   -0.9777   -4.4787   -7.4984 H   0  0  0  0  0
    0.4387   -3.0817   -6.2590 H   0  0  0  0  0
    1.6828   -4.3158   -6.6337 H   0  0  0  0  0
   -1.8550   -7.3568   -5.6503 H   0  0  0  0  0
   -1.2307   -8.5066   -7.4522 H   0  0  0  0  0
    0.3826   -8.5878   -8.0520 H   0  0  0  0  0
    0.0277  -10.6775   -7.0643 H   0  0  0  0  0
   -0.8356  -10.0310   -5.7032 H   0  0  0  0  0
    1.6286  -11.9724   -5.0286 H   0  0  0  0  0
    3.2574  -11.5223   -3.5830 H   0  0  0  0  0
    4.3618  -11.5483   -4.9496 H   0  0  0  0  0
    2.2304   -6.7969   -6.8118 H   0  0  0  0  0
    5.5779   -7.6262   -1.9487 H   0  0  0  0  0
    5.3775  -10.0062   -2.6435 H   0  0  0  0  0
    3.2302   -5.2721   -3.1600 H   0  0  0  0  0
    2.8583   -8.3894   -8.0241 H   0  0  0  0  0
    4.1579   -9.0234   -7.0513 H   0  0  0  0  0
    1.8523  -10.4395   -8.3667 H   0  0  0  0  0
    3.5715  -10.7208   -8.5182 H   0  0  0  0  0
    0.9526  -12.5085   -7.5395 H   0  0  0  0  0
    1.9674  -13.5321   -6.5375 H   0  0  0  0  0
    2.7756  -12.6234   -9.3714 H   0  0  0  0  0
    4.4276  -14.1447   -7.4478 H   0  0  0  0  0
    4.5517  -14.2938   -9.2175 H   0  0  0  0  0
    3.2336  -16.3838   -8.8929 H   0  0  0  0  0
    2.5431  -15.7805   -7.3663 H   0  0  0  0  0
    1.9635  -14.7118  -10.2235 H   0  0  0  0  0
    0.8388  -14.7224   -8.8466 H   0  0  0  0  0
    0.4006  -10.4112   -3.8184 H   0  0  0  0  0
  1  4  1  0  0  0
  1  2  1  0  0  0
  1 59  1  0  0  0
  1 60  1  0  0  0
  2  3  1  0  0  0
  2 61  1  0  0  0
  2 62  1  0  0  0
  3  4  1  0  0  0
  3  5  1  0  0  0
  3 63  1  0  0  0
  4 64  1  0  0  0
  4 65  1  0  0  0
  5  6  1  0  0  0
  5 66  1  0  0  0
  5 67  1  0  0  0
  6 15  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 68  1  0  0  0
  7 69  1  0  0  0
  8  9  1  0  0  0
  8 70  1  0  0  0
  8 71  1  0  0  0
  9 14  1  0  0  0
  9 10  1  0  0  0
  9 18  1  0  0  0
 10 24  1  0  0  0
 10 11  1  0  0  0
 10 72  1  0  0  0
 11 34  1  0  0  0
 11 26  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 73  1  0  0  0
 12 74  1  0  0  0
 13 14  1  0  0  0
 13 75  1  0  0  0
 13 76  1  0  0  0
 14 15  1  0  0  0
 14 25  1  0  0  0
 15 16  1  0  0  0
 15 77  1  0  0  0
 16 17  1  0  0  0
 16 78  1  0  0  0
 16 79  1  0  0  0
 17 22  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 19 24  1  0  0  0
 19 20  2  0  0  0
 20 21  1  0  0  0
 20 23  1  0  0  0
 21 22  2  0  0  0
 21 80  1  0  0  0
 22 81  1  0  0  0
 23 82  1  0  0  0
 25 83  1  0  0  0
 26 27  1  0  0  0
 26 30  1  0  0  0
 26 84  1  0  0  0
 27 33  1  0  0  0
 27 28  1  0  0  0
 28 31  1  0  0  0
 28 29  1  0  0  0
 28 85  1  0  0  0
 29 30  1  0  0  0
 29 86  1  0  0  0
 29 87  1  0  0  0
 31 32  1  0  0  0
 32 33  1  0  0  0
 32 35  1  0  0  0
 32 43  1  0  0  0
 33 34  1  0  0  0
 33 88  1  0  0  0
 35 36  1  0  0  0
 35 89  1  0  0  0
 35 90  1  0  0  0
 36 37  1  0  0  0
 36 91  1  0  0  0
 36 92  1  0  0  0
 37 42  1  0  0  0
 37 38  1  0  0  0
 37 58  1  0  0  0
 38 52  1  0  0  0
 38 39  1  0  0  0
 38 93  1  0  0  0
 39 40  1  0  0  0
 39 94  1  0  0  0
 39 95  1  0  0  0
 40 48  1  0  0  0
 40 41  2  0  0  0
 41 42  1  0  0  0
 41 45  1  0  0  0
 42 50  1  0  0  0
 42 43  1  0  0  0
 43 44  1  0  0  0
 43 96  1  0  0  0
 44 45  1  0  0  0
 45 46  2  0  0  0
 46 47  1  0  0  0
 46 49  1  0  0  0
 47 48  2  0  0  0
 47 97  1  0  0  0
 48 98  1  0  0  0
 49 99  1  0  0  0
 50 51  1  0  0  0
 50100  1  0  0  0
 50101  1  0  0  0
 51 52  1  0  0  0
 51102  1  0  0  0
 51103  1  0  0  0
 52 53  1  0  0  0
 53 54  1  0  0  0
 53104  1  0  0  0
 53105  1  0  0  0
 54 57  1  0  0  0
 54 55  1  0  0  0
 54106  1  0  0  0
 55 56  1  0  0  0
 55107  1  0  0  0
 55108  1  0  0  0
 56 57  1  0  0  0
 56109  1  0  0  0
 56110  1  0  0  0
 57111  1  0  0  0
 57112  1  0  0  0
 58113  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1834898

>  <PubChem CID>
56676477

>  <Formula>
C46H55N3O9

>  <Molecular Weight>
793.958000

>  <IUPAC Name>


>  <XlogP>
4.3

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
12

>  <Canonical SMILES>
C1CC(C1)CN2CCC34C5C6(CCC3(C2CC7=C4C(=C(C=C7)O)O5)O)C8N9C(CO8)OC1(C9O6)CCC2(C3CC4=C5C2(C1OC5=C(C=C4)O)CCN3CC1CCC1)O

>  <Isomeric SMILES>
C1CC(C1)CN2CC[C@]34[C@@H]5[C@@]6(CC[C@]3([C@H]2CC7=C4C(=C(C=C7)O)O5)O)[C@H]8N9[C@H](CO8)O[C@@]1([C@@H]9O6)CC[C@]2([C@H]3CC4=C5[C@]2([C@H]1OC5=C(C=C4)O)CCN3CC1CCC1)O

>  <InChI Std. ID>
InChI=1S/C46H55N3O9/c50-28-9-7-26-19-30-45(52)13-11-43(37-41(45,33(26)35(28)55-37)15-17-47(30)21-24-3-1-4-24)39-49-32(23-54-39)57-44(40(49)58-43)12-14-46(53)31-20-27-8-10-29(51)36-34(27)42(46,38(44)56-36)16-18-48(31)22-25-5-2-6-25/h7-10,24-25,30-32,37-40,50-53H,1-6,11-23H2/t30-,31-,32+,37-,38-,39+,40+,41+,42+,43+,44+,45-,46-/m1/s1

>  <InChI Key>
ASVHGPALAUWBSH-XSCFRSCTSA-N

