
 CHEMBL3217021

 73 78  0  0  0  0  0  0  0  0999 V2000
    1.6586   -2.5007   -0.3038 C   0  0  0  0  0
    2.9761   -1.9438   -0.8231 C   0  0  0  0  0
    2.7623   -2.1147    0.6759 C   0  0  0  0  0
    3.3066   -3.3794    1.3652 C   0  0  0  0  0
    4.3849   -3.0846    2.3401 N   0  0  0  0  0
    4.8098   -4.3442    2.9961 C   0  0  0  0  0
    5.8894   -4.0908    4.0635 C   0  0  0  0  0
    7.0469   -3.2023    3.4550 C   0  0  0  0  0
    8.3122   -3.0052    4.3002 C   0  0  0  0  0
    8.1360   -1.6409    5.0753 C   0  0  0  0  0
    8.3858   -0.4951    3.9944 C   0  0  0  0  0
    7.6063   -0.8526    2.6664 C   0  0  0  0  0
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    5.5256   -2.2682    1.8042 C   0  0  0  0  0
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    7.3438   -4.0809    1.1525 C   0  0  0  0  0
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   10.2663   -6.5058    2.9495 O   0  0  0  0  0
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    7.5796    0.9432    9.7202 C   0  0  0  0  0
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    8.0366   -0.2721   11.7766 C   0  0  0  0  0
    9.0200    0.6620   12.1141 C   0  0  0  0  0
    9.2847    1.7372   11.2620 C   0  0  0  0  0
    8.5695    1.8791   10.0684 C   0  0  0  0  0
    9.0192   -1.5453    6.1620 O   0  0  0  0  0
    2.3568    2.0562   -0.8532 Cl  0  0  0  0  0
    5.8162    0.2766   -2.0163 Cl  0  0  0  0  0
    0.9071   -1.7434   -0.6104 H   0  0  0  0  0
    1.6100   -3.5232   -0.7379 H   0  0  0  0  0
    3.0911   -0.8523   -0.9757 H   0  0  0  0  0
    3.7664   -2.6508   -1.1487 H   0  0  0  0  0
    2.3314   -1.3030    1.3006 H   0  0  0  0  0
    3.6368   -4.1390    0.6229 H   0  0  0  0  0
    2.4539   -3.8346    1.9169 H   0  0  0  0  0
    5.1917   -5.0557    2.2335 H   0  0  0  0  0
    3.9447   -4.8462    3.4838 H   0  0  0  0  0
    6.2567   -5.0711    4.4401 H   0  0  0  0  0
    5.3758   -3.6405    4.9228 H   0  0  0  0  0
    9.1935   -2.6184    3.7096 H   0  0  0  0  0
    9.4578   -0.3539    3.7338 H   0  0  0  0  0
    8.0495    0.4812    4.4047 H   0  0  0  0  0
    8.2875   -1.3454    1.9398 H   0  0  0  0  0
    7.2393    0.0838    2.1950 H   0  0  0  0  0
    5.1015   -1.3369    1.3749 H   0  0  0  0  0
    6.9288   -2.3068    0.0697 H   0  0  0  0  0
    5.6336   -3.5056   -0.0702 H   0  0  0  0  0
    9.5339   -6.6028    0.3688 H   0  0  0  0  0
    7.8460   -5.0890   -0.6989 H   0  0  0  0  0
   10.7661   -7.1656    2.4483 H   0  0  0  0  0
    4.8058   -1.5831    4.3703 H   0  0  0  0  0
    6.2913   -2.2247    6.1076 H   0  0  0  0  0
    7.5706   -0.8518    7.9118 H   0  0  0  0  0
    5.7268    1.2073    8.6665 H   0  0  0  0  0
    7.1456    2.0005    7.8870 H   0  0  0  0  0
    6.5563   -0.8626   10.3341 H   0  0  0  0  0
    7.8332   -1.1042   12.4376 H   0  0  0  0  0
    9.5764    0.5529   13.0362 H   0  0  0  0  0
   10.0458    2.4604   11.5255 H   0  0  0  0  0
    8.7869    2.7172    9.4175 H   0  0  0  0  0
    9.9415   -1.5604    5.7964 H   0  0  0  0  0
    2.3993    2.2703    0.5047 H   0  0  0  0  0
    5.6044    0.1355   -0.6652 H   0  0  0  0  0
  1  3  1  0  0  0
  1  2  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  2  3  1  0  0  0
  2 41  1  0  0  0
  2 42  1  0  0  0
  3  4  1  0  0  0
  3 43  1  0  0  0
  4  5  1  0  0  0
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  5  6  1  0  0  0
  5 14  1  0  0  0
  6  7  1  0  0  0
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  8 13  1  0  0  0
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  8  9  1  0  0  0
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  9 23  1  0  0  0
  9 50  1  0  0  0
 10 25  1  0  0  0
 10 11  1  0  0  0
 10 36  1  0  0  0
 11 12  1  0  0  0
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 15 57  1  0  0  0
 16 21  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
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 20 21  2  0  0  0
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 25 26  1  0  0  0
 25 62  1  0  0  0
 26 28  1  0  0  0
 26 27  2  0  0  0
 28 29  1  0  0  0
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 29 30  1  0  0  0
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 29 65  1  0  0  0
 30 31  2  0  0  0
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 31 32  1  0  0  0
 31 66  1  0  0  0
 32 33  2  0  0  0
 32 67  1  0  0  0
 33 34  1  0  0  0
 33 68  1  0  0  0
 34 35  2  0  0  0
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 35 70  1  0  0  0
 36 71  1  0  0  0
 37 72  1  0  0  0
 38 73  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3217021

>  <PubChem CID>
90665107

>  <Formula>
C29H35Cl2N3O4

>  <Molecular Weight>
560.516000

>  <IUPAC Name>


>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
6

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1CC1CN2CCC34C5C6(CCC3(C2CC7=C4C(=C(C=C7)O)O5)NC6C(=O)NCC8=CC=CC=C8)O.Cl.Cl

>  <Isomeric SMILES>
C1CC1CN2CC[C@]34[C@@H]5[C@]6(CC[C@]3([C@H]2CC7=C4C(=C(C=C7)O)O5)N[C@@H]6C(=O)NCC8=CC=CC=C8)O.Cl.Cl

>  <InChI Std. ID>
InChI=1S/C29H33N3O4.2ClH/c33-20-9-8-19-14-21-29-11-10-28(35,24(31-29)25(34)30-15-17-4-2-1-3-5-17)26-27(29,22(19)23(20)36-26)12-13-32(21)16-18-6-7-18;;/h1-5,8-9,18,21,24,26,31,33,35H,6-7,10-16H2,(H,30,34);2*1H/t21-,24-,26-,27+,28-,29-;;/m1../s1

>  <InChI Key>
AUNISBXKXZKPDX-KSABRONXSA-N

