
 CHEMBL3264748

 72 80  0  0  0  0  0  0  0  0999 V2000
    2.4792   -3.0407    3.8862 C   0  0  0  0  0
    3.8972   -2.6697    3.5598 C   0  0  0  0  0
    2.7794   -1.6995    3.2610 C   0  0  0  0  0
    2.3530   -1.4344    1.8472 C   0  0  0  0  0
    2.7813   -0.1109    1.3817 N   0  0  0  0  0
    4.2365    0.0506    1.3293 C   0  0  0  0  0
    4.6171    1.4777    0.9115 C   0  0  0  0  0
    3.8411    2.0126   -0.3372 C   0  0  0  0  0
    3.8079    3.5477   -0.3003 C   0  0  0  0  0
    2.7648    3.8101    0.8033 C   0  0  0  0  0
    2.0549    5.0775    0.3530 C   0  0  0  0  0
    1.3092    5.7618    1.0340 O   0  0  0  0  0
    2.3770    5.2912   -0.9763 N   0  0  0  0  0
    3.1724    4.2120   -1.5450 C   0  0  0  0  0
    2.2381    3.2609   -2.3306 C   0  0  0  0  0
    1.4966    2.2539   -1.4375 C   0  0  0  0  0
    2.3315    1.7673   -0.2099 C   0  0  0  0  0
    2.1279    0.2610    0.0939 C   0  0  0  0  0
    2.6424   -0.5736   -1.1257 C   0  0  0  0  0
    3.8296    0.0118   -1.8824 C   0  0  0  0  0
    4.3744    1.2765   -1.5538 C   0  0  0  0  0
    5.3595    1.8236   -2.3850 C   0  0  0  0  0
    5.8574    1.1048   -3.4752 C   0  0  0  0  0
    5.3586   -0.1586   -3.7701 C   0  0  0  0  0
    4.3382   -0.6962   -2.9833 C   0  0  0  0  0
    6.8042    1.6821   -4.2740 O   0  0  0  0  0
    5.7920    3.1011   -2.1438 O   0  0  0  0  0
    5.1087    4.0109   -3.0115 C   0  0  0  0  0
    4.1579    4.8464   -2.3496 O   0  0  0  0  0
    1.9285    2.6454    0.8706 O   0  0  0  0  0
    1.7601    6.3436   -1.7761 C   0  0  0  0  0
    2.6268    7.5962   -1.9169 C   0  0  0  0  0
    1.9187    8.6295   -2.7630 C   0  0  0  0  0
    1.1094    9.6024   -2.1624 C   0  0  0  0  0
    0.4030   10.5158   -2.9463 C   0  0  0  0  0
    0.4946   10.4624   -4.3360 C   0  0  0  0  0
    1.2960    9.4978   -4.9440 C   0  0  0  0  0
    2.0051    8.5844   -4.1620 C   0  0  0  0  0
    1.9977   -3.8001    3.2806 H   0  0  0  0  0
    2.1856   -3.0570    4.9300 H   0  0  0  0  0
    4.3771   -3.1829    2.7341 H   0  0  0  0  0
    4.5640   -2.4351    4.3814 H   0  0  0  0  0
    2.6550   -0.8318    3.9003 H   0  0  0  0  0
    1.2566   -1.4789    1.8379 H   0  0  0  0  0
    2.7108   -2.2343    1.1897 H   0  0  0  0  0
    4.6744   -0.1176    2.3204 H   0  0  0  0  0
    4.7036   -0.6848    0.6645 H   0  0  0  0  0
    4.4473    2.1213    1.7833 H   0  0  0  0  0
    5.6995    1.5210    0.7300 H   0  0  0  0  0
    4.7682    4.0110   -0.0426 H   0  0  0  0  0
    3.2253    3.9858    1.7805 H   0  0  0  0  0
    2.7921    2.7035   -3.0905 H   0  0  0  0  0
    1.5021    3.8152   -2.9236 H   0  0  0  0  0
    0.5700    2.7237   -1.0812 H   0  0  0  0  0
    1.1729    1.4245   -2.0736 H   0  0  0  0  0
    1.0510    0.0876    0.2197 H   0  0  0  0  0
    1.8152   -0.6659   -1.8418 H   0  0  0  0  0
    2.8875   -1.5996   -0.8324 H   0  0  0  0  0
    5.7236   -0.7236   -4.6223 H   0  0  0  0  0
    3.9256   -1.6696   -3.2436 H   0  0  0  0  0
    7.1251    1.0211   -4.9093 H   0  0  0  0  0
    4.6378    3.5409   -3.8847 H   0  0  0  0  0
    5.8735    4.6833   -3.4150 H   0  0  0  0  0
    0.8085    6.6156   -1.3024 H   0  0  0  0  0
    1.5103    5.9404   -2.7625 H   0  0  0  0  0
    3.5933    7.3571   -2.3755 H   0  0  0  0  0
    2.8604    8.0128   -0.9294 H   0  0  0  0  0
    1.0159    9.6458   -1.0791 H   0  0  0  0  0
   -0.2250   11.2648   -2.4711 H   0  0  0  0  0
   -0.0614   11.1707   -4.9443 H   0  0  0  0  0
    1.3642    9.4536   -6.0277 H   0  0  0  0  0
    2.6182    7.8300   -4.6498 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
  4 44  1  0  0  0
  4 45  1  0  0  0
  5  6  1  0  0  0
  5 18  1  0  0  0
  6  7  1  0  0  0
  6 46  1  0  0  0
  6 47  1  0  0  0
  7  8  1  0  0  0
  7 48  1  0  0  0
  7 49  1  0  0  0
  8 17  1  0  0  0
  8 21  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 14  1  0  0  0
  9 50  1  0  0  0
 10 30  1  0  0  0
 10 11  1  0  0  0
 10 51  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 14  1  0  0  0
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 14 29  1  0  0  0
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 15 16  1  0  0  0
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 15 53  1  0  0  0
 16 17  1  0  0  0
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 17 30  1  0  0  0
 17 18  1  0  0  0
 18 19  1  0  0  0
 18 56  1  0  0  0
 19 20  1  0  0  0
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 20 25  1  0  0  0
 20 21  2  0  0  0
 21 22  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
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 23 26  1  0  0  0
 24 25  2  0  0  0
 24 59  1  0  0  0
 25 60  1  0  0  0
 26 61  1  0  0  0
 27 28  1  0  0  0
 28 29  1  0  0  0
 28 62  1  0  0  0
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 31 32  1  0  0  0
 31 64  1  0  0  0
 31 65  1  0  0  0
 32 33  1  0  0  0
 32 66  1  0  0  0
 32 67  1  0  0  0
 33 34  2  0  0  0
 33 38  1  0  0  0
 34 35  1  0  0  0
 34 68  1  0  0  0
 35 36  2  0  0  0
 35 69  1  0  0  0
 36 37  1  0  0  0
 36 70  1  0  0  0
 37 38  2  0  0  0
 37 71  1  0  0  0
 38 72  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3264748

>  <PubChem CID>
90655829

>  <Formula>
C31H34N2O5

>  <Molecular Weight>
514.622000

>  <IUPAC Name>


>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1CC1CN2CCC34C5C6C(=O)N(C57CCC3(C2CC8=C4C(=C(C=C8)O)OCO7)O6)CCC9=CC=CC=C9

>  <Isomeric SMILES>
C1CC1CN2CC[C@]34[C@@H]5[C@H]6C(=O)N([C@]57CC[C@]3([C@H]2CC8=C4C(=C(C=C8)O)OCO7)O6)CCC9=CC=CC=C9

>  <InChI Std. ID>
InChI=1S/C31H34N2O5/c34-22-9-8-21-16-23-30-11-12-31-27(26(38-30)28(35)33(31)14-10-19-4-2-1-3-5-19)29(30,24(21)25(22)36-18-37-31)13-15-32(23)17-20-6-7-20/h1-5,8-9,20,23,26-27,34H,6-7,10-18H2/t23-,26+,27+,29+,30-,31+/m1/s1

>  <InChI Key>
ASWPFFLMSHOYIM-NLIGWKNISA-N

