
 CHEMBL2387739

 76 82  0  0  0  0  0  0  0  0999 V2000
    0.8614    2.2276    2.4998 C   0  0  0  0  0
    2.2766    2.0450    2.9914 C   0  0  0  0  0
    2.4497    2.0514    4.1989 O   0  0  0  0  0
    3.3555    1.9568    2.1310 N   0  0  0  0  0
    3.1675    2.0344    0.6247 C   0  0  0  0  0
    4.5425    2.4491   -0.0038 C   0  0  0  0  0
    4.8848    3.7773    0.8193 C   0  0  0  0  0
    5.3058    3.4078    2.2871 C   0  0  0  0  0
    4.7797    1.9834    2.6361 C   0  0  0  0  0
    5.1516    1.4986    4.1220 C   0  0  0  0  0
    6.7504    1.4326    4.3425 C   0  0  0  0  0
    7.5377    0.7964    3.1878 C   0  0  0  0  0
    6.8846    0.6459    2.0042 C   0  0  0  0  0
    5.4957    0.9349    1.7847 C   0  0  0  0  0
    5.6929    1.4304    0.3345 C   0  0  0  0  0
    6.5415    0.4447   -0.1869 O   0  0  0  0  0
    7.4312    0.2231    0.8310 C   0  0  0  0  0
    8.7612   -0.1974    0.8073 C   0  0  0  0  0
    9.4977   -0.1161    2.0222 C   0  0  0  0  0
    8.8944    0.4112    3.2091 C   0  0  0  0  0
    9.3477   -0.6181   -0.3318 O   0  0  0  0  0
    4.7900   -0.4599    2.0436 C   0  0  0  0  0
    4.9701   -0.9035    3.4971 C   0  0  0  0  0
    4.5024    0.1712    4.3957 N   0  0  0  0  0
    4.5261   -0.2134    5.8294 C   0  0  0  0  0
    3.8101   -1.5570    6.0849 C   0  0  0  0  0
    4.6745   -2.7692    6.4114 C   0  0  0  0  0
    3.9507   -2.0152    7.5265 C   0  0  0  0  0
    4.4827    2.7179   -1.3828 O   0  0  0  0  0
    2.5890    0.7503   -0.0625 C   0  0  0  0  0
    2.3848    0.8395   -1.5594 C   0  0  0  0  0
    3.0378    0.0928   -2.2667 O   0  0  0  0  0
    1.4787    1.7152   -2.0981 N   0  0  0  0  0
    1.1528    1.8584   -3.4980 C   0  0  0  0  0
    1.7020    1.0537   -4.5358 C   0  0  0  0  0
    1.3210    1.2502   -5.8663 C   0  0  0  0  0
    0.3976    2.2375   -6.1963 C   0  0  0  0  0
   -0.1532    3.0362   -5.1966 C   0  0  0  0  0
    0.2179    2.8493   -3.8610 C   0  0  0  0  0
   -1.1679   -4.6334   -2.3718 Cl  0  0  0  0  0
    0.5028    1.3612    1.9223 H   0  0  0  0  0
    0.7821    3.1544    1.8941 H   0  0  0  0  0
    0.1699    2.3443    3.3623 H   0  0  0  0  0
    2.4611    2.8630    0.4016 H   0  0  0  0  0
    3.9978    4.4500    0.8227 H   0  0  0  0  0
    5.7067    4.3760    0.3682 H   0  0  0  0  0
    6.4139    3.3963    2.3648 H   0  0  0  0  0
    4.9349    4.1901    2.9833 H   0  0  0  0  0
    4.7552    2.2304    4.8582 H   0  0  0  0  0
    7.0109    0.9412    5.2954 H   0  0  0  0  0
    7.1462    2.4655    4.4361 H   0  0  0  0  0
    6.4688    2.2482    0.2446 H   0  0  0  0  0
   10.5376   -0.4160    2.0406 H   0  0  0  0  0
    9.4752    0.5085    4.1166 H   0  0  0  0  0
    8.8588   -0.6617   -1.1654 H   0  0  0  0  0
    3.6957   -0.4266    1.9553 H   0  0  0  0  0
    5.1696   -1.2601    1.3702 H   0  0  0  0  0
    4.3700   -1.8294    3.6280 H   0  0  0  0  0
    6.0193   -1.1805    3.7260 H   0  0  0  0  0
    5.5601   -0.2666    6.2190 H   0  0  0  0  0
    3.9906    0.5653    6.4140 H   0  0  0  0  0
    2.7410   -1.6774    5.8089 H   0  0  0  0  0
    5.7382   -2.5187    6.2053 H   0  0  0  0  0
    4.1843   -3.6233    5.8985 H   0  0  0  0  0
    3.2359   -2.7612    7.9346 H   0  0  0  0  0
    4.7652   -1.6213    8.1713 H   0  0  0  0  0
    3.9333    3.5353   -1.5075 H   0  0  0  0  0
    1.6307    0.4444    0.3860 H   0  0  0  0  0
    3.2901   -0.0866    0.0342 H   0  0  0  0  0
    0.9712    2.3202   -1.4358 H   0  0  0  0  0
    2.4113    0.2689   -4.3661 H   0  0  0  0  0
    1.7456    0.6284   -6.6442 H   0  0  0  0  0
    0.1075    2.3820   -7.2292 H   0  0  0  0  0
   -0.8729    3.8020   -5.4555 H   0  0  0  0  0
   -0.2209    3.4788   -3.1017 H   0  0  0  0  0
   -1.1084   -4.8612   -1.0164 H   0  0  0  0  0
  1  2  1  0  0  0
  1 41  1  0  0  0
  1 42  1  0  0  0
  1 43  1  0  0  0
  2  4  1  0  0  0
  2  3  2  0  0  0
  4  5  1  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 30  1  0  0  0
  5 44  1  0  0  0
  6  7  1  0  0  0
  6 29  1  0  0  0
  6 15  1  0  0  0
  7  8  1  0  0  0
  7 45  1  0  0  0
  7 46  1  0  0  0
  8  9  1  0  0  0
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  8 48  1  0  0  0
  9 10  1  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 24  1  0  0  0
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 11 12  1  0  0  0
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 11 51  1  0  0  0
 12 20  1  0  0  0
 12 13  2  0  0  0
 13 17  1  0  0  0
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 14 22  1  0  0  0
 15 16  1  0  0  0
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 16 17  1  0  0  0
 17 18  2  0  0  0
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 19 20  2  0  0  0
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 21 55  1  0  0  0
 22 23  1  0  0  0
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 22 57  1  0  0  0
 23 24  1  0  0  0
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 23 59  1  0  0  0
 24 25  1  0  0  0
 25 26  1  0  0  0
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 26 28  1  0  0  0
 26 27  1  0  0  0
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 30 31  1  0  0  0
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 30 69  1  0  0  0
 31 33  1  0  0  0
 31 32  2  0  0  0
 33 34  1  0  0  0
 33 70  1  0  0  0
 34 35  2  0  0  0
 34 39  1  0  0  0
 35 36  1  0  0  0
 35 71  1  0  0  0
 36 37  2  0  0  0
 36 72  1  0  0  0
 37 38  1  0  0  0
 37 73  1  0  0  0
 38 39  2  0  0  0
 38 74  1  0  0  0
 39 75  1  0  0  0
 40 76  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2387739

>  <PubChem CID>
73347399

>  <Formula>
C31H36ClN3O5

>  <Molecular Weight>
566.095000

>  <IUPAC Name>


>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC(=O)N1C(C2(CCC13C4CC5=C6C3(C2OC6=C(C=C5)O)CCN4CC7CC7)O)CC(=O)NC8=CC=CC=C8.Cl

>  <Isomeric SMILES>
CC(=O)N1[C@H]([C@@]2(CC[C@]13[C@H]4CC5=C6[C@@]3([C@H]2OC6=C(C=C5)O)CCN4CC7CC7)O)CC(=O)NC8=CC=CC=C8.Cl

>  <InChI Std. ID>
InChI=1S/C31H35N3O5.ClH/c1-18(35)34-23(16-25(37)32-21-5-3-2-4-6-21)30(38)11-12-31(34)24-15-20-9-10-22(36)27-26(20)29(31,28(30)39-27)13-14-33(24)17-19-7-8-19;/h2-6,9-10,19,23-24,28,36,38H,7-8,11-17H2,1H3,(H,32,37);1H/t23-,24+,28+,29+,30+,31+;/m0./s1

>  <InChI Key>
AZMGIQCUOOBAMG-HPFTUNAJSA-N

