
 CHEMBL3905570

 82 85  0  0  0  0  0  0  0  0999 V2000
   -0.3865    1.5774   -1.1970 C   0  0  0  0  0
    1.0263    1.0767   -0.9265 C   0  0  0  0  0
    1.9685    2.1229   -0.2900 C   0  0  0  0  0
    1.4261    2.5592    1.0826 C   0  0  0  0  0
    3.4283    1.6051   -0.1396 C   0  0  0  0  0
    4.0953    1.2701   -1.5028 C   0  0  0  0  0
    4.6505    2.1715   -2.1469 O   0  0  0  0  0
    4.0405   -0.0259   -2.0036 N   0  0  0  0  0
    3.5151   -1.1950   -1.2935 C   0  0  0  0  0
    2.8188   -2.1538   -2.2631 C   0  0  0  0  0
    3.8167   -2.6092   -3.2901 C   0  0  0  0  0
    3.7705   -3.9017   -3.8222 C   0  0  0  0  0
    4.7645   -4.3524   -4.6979 C   0  0  0  0  0
    5.7930   -3.4805   -5.0826 C   0  0  0  0  0
    5.7861   -2.1570   -4.6137 C   0  0  0  0  0
    4.8140   -1.7160   -3.7040 C   0  0  0  0  0
    4.8387   -0.2872   -3.2053 C   0  0  0  0  0
    6.7449   -3.9123   -5.9694 O   0  0  0  0  0
    8.0698   -3.4801   -5.6649 C   0  0  0  0  0
    4.5843   -5.6506   -5.1023 O   0  0  0  0  0
    5.7639   -6.4049   -5.3524 C   0  0  0  0  0
    4.2794    2.6540    0.4496 N   0  0  0  0  0
    5.3203    2.3344    1.2966 C   0  0  0  0  0
    5.5310    1.1867    1.6833 O   0  0  0  0  0
    6.2452    3.5223    1.6479 C   0  0  0  0  0
    6.9928    3.2541    2.9679 C   0  0  0  0  0
    7.7688    4.4592    3.5634 C   0  0  0  0  0
    8.2224    4.1432    5.0042 C   0  0  0  0  0
    9.3508    3.1111    5.0593 C   0  0  0  0  0
   10.5390    3.5101    4.1870 C   0  0  0  0  0
   10.1197    3.8685    2.7640 C   0  0  0  0  0
    9.0040    4.9110    2.7647 C   0  0  0  0  0
    7.1737    3.6755    0.5394 N   0  0  0  0  0
    7.0516    4.6636   -0.4112 C   0  0  0  0  0
    6.0743    5.4071   -0.4507 O   0  0  0  0  0
    8.1944    4.7906   -1.2813 C   0  0  0  0  0
    8.5580    5.7603   -2.1895 C   0  0  0  0  0
    9.8231    5.3520   -2.6445 C   0  0  0  0  0
   10.2149    4.2079   -2.0805 N   0  0  0  0  0
    9.1885    3.8558   -1.2193 O   0  0  0  0  0
   -0.9410    0.8290   -1.7731 H   0  0  0  0  0
   -0.3729    2.5062   -1.7739 H   0  0  0  0  0
   -0.9406    1.7455   -0.2693 H   0  0  0  0  0
    1.4368    0.7507   -1.8869 H   0  0  0  0  0
    0.9556    0.1942   -0.2801 H   0  0  0  0  0
    1.9804    3.0067   -0.9423 H   0  0  0  0  0
    1.3974    1.7141    1.7796 H   0  0  0  0  0
    0.4158    2.9711    1.0052 H   0  0  0  0  0
    2.0457    3.3438    1.5285 H   0  0  0  0  0
    3.4613    0.7396    0.5263 H   0  0  0  0  0
    2.8141   -0.9095   -0.5121 H   0  0  0  0  0
    4.3640   -1.6817   -0.7968 H   0  0  0  0  0
    1.9846   -1.6560   -2.7726 H   0  0  0  0  0
    2.4194   -3.0084   -1.7062 H   0  0  0  0  0
    2.9764   -4.5859   -3.5301 H   0  0  0  0  0
    6.5369   -1.4517   -4.9589 H   0  0  0  0  0
    5.8737   -0.0073   -2.9735 H   0  0  0  0  0
    4.4760    0.3750   -4.0014 H   0  0  0  0  0
    8.7659   -4.1922   -6.1178 H   0  0  0  0  0
    8.2649   -3.4676   -4.5856 H   0  0  0  0  0
    8.2588   -2.4962   -6.1045 H   0  0  0  0  0
    5.5018   -7.4647   -5.2695 H   0  0  0  0  0
    6.5482   -6.2045   -4.6139 H   0  0  0  0  0
    6.1202   -6.2386   -6.3729 H   0  0  0  0  0
    4.4166    3.4864   -0.1224 H   0  0  0  0  0
    5.6263    4.4210    1.7559 H   0  0  0  0  0
    7.6601    2.3935    2.8420 H   0  0  0  0  0
    6.2439    2.9438    3.7103 H   0  0  0  0  0
    7.0722    5.3072    3.6141 H   0  0  0  0  0
    7.3740    3.7936    5.6037 H   0  0  0  0  0
    8.5719    5.0707    5.4773 H   0  0  0  0  0
    9.6861    2.9927    6.0962 H   0  0  0  0  0
    8.9758    2.1321    4.7401 H   0  0  0  0  0
   11.0432    4.3729    4.6398 H   0  0  0  0  0
   11.2705    2.6943    4.1626 H   0  0  0  0  0
   10.9858    4.2583    2.2168 H   0  0  0  0  0
    9.7964    2.9661    2.2330 H   0  0  0  0  0
    9.3947    5.8329    3.2177 H   0  0  0  0  0
    8.7461    5.1871    1.7417 H   0  0  0  0  0
    7.9384    3.0158    0.4542 H   0  0  0  0  0
    7.9985    6.6460   -2.4480 H   0  0  0  0  0
   10.4819    5.8375   -3.3517 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  3  1  0  0  0
  2 44  1  0  0  0
  2 45  1  0  0  0
  3  5  1  0  0  0
  3  4  1  0  0  0
  3 46  1  0  0  0
  4 47  1  0  0  0
  4 48  1  0  0  0
  4 49  1  0  0  0
  5 22  1  0  0  0
  5  6  1  0  0  0
  5 50  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
  8 17  1  0  0  0
  9 10  1  0  0  0
  9 51  1  0  0  0
  9 52  1  0  0  0
 10 11  1  0  0  0
 10 53  1  0  0  0
 10 54  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 55  1  0  0  0
 13 14  2  0  0  0
 13 20  1  0  0  0
 14 15  1  0  0  0
 14 18  1  0  0  0
 15 16  2  0  0  0
 15 56  1  0  0  0
 16 17  1  0  0  0
 17 57  1  0  0  0
 17 58  1  0  0  0
 18 19  1  0  0  0
 19 59  1  0  0  0
 19 60  1  0  0  0
 19 61  1  0  0  0
 20 21  1  0  0  0
 21 62  1  0  0  0
 21 63  1  0  0  0
 21 64  1  0  0  0
 22 23  1  0  0  0
 22 65  1  0  0  0
 23 25  1  0  0  0
 23 24  2  0  0  0
 25 33  1  0  0  0
 25 26  1  0  0  0
 25 66  1  0  0  0
 26 27  1  0  0  0
 26 67  1  0  0  0
 26 68  1  0  0  0
 27 32  1  0  0  0
 27 28  1  0  0  0
 27 69  1  0  0  0
 28 29  1  0  0  0
 28 70  1  0  0  0
 28 71  1  0  0  0
 29 30  1  0  0  0
 29 72  1  0  0  0
 29 73  1  0  0  0
 30 31  1  0  0  0
 30 74  1  0  0  0
 30 75  1  0  0  0
 31 32  1  0  0  0
 31 76  1  0  0  0
 31 77  1  0  0  0
 32 78  1  0  0  0
 32 79  1  0  0  0
 33 34  1  0  0  0
 33 80  1  0  0  0
 34 36  1  0  0  0
 34 35  2  0  0  0
 36 37  2  0  0  0
 36 40  1  0  0  0
 37 38  1  0  0  0
 37 81  1  0  0  0
 38 39  2  0  0  0
 38 82  1  0  0  0
 39 40  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3905570

>  <PubChem CID>
56640477

>  <Formula>
C30H42N4O6

>  <Molecular Weight>
554.688000

>  <IUPAC Name>
N-[(2S)-3-cyclohexyl-1-[[(2S,3S)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-1,2-oxazole-5-carboxamide

>  <XlogP>
5.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCC(C)C(C(=O)N1CCC2=CC(=C(C=C2C1)OC)OC)NC(=O)C(CC3CCCCC3)NC(=O)C4=CC=NO4

>  <Isomeric SMILES>
CC[C@H](C)[C@@H](C(=O)N1CCC2=CC(=C(C=C2C1)OC)OC)NC(=O)[C@H](CC3CCCCC3)NC(=O)C4=CC=NO4

>  <InChI Std. ID>
InChI=1S/C30H42N4O6/c1-5-19(2)27(30(37)34-14-12-21-16-25(38-3)26(39-4)17-22(21)18-34)33-28(35)23(15-20-9-7-6-8-10-20)32-29(36)24-11-13-31-40-24/h11,13,16-17,19-20,23,27H,5-10,12,14-15,18H2,1-4H3,(H,32,36)(H,33,35)/t19-,23-,27-/m0/s1

>  <InChI Key>
IXYYMNQVILRUQJ-UHORWHLBSA-N

