
 SMR000221222

 69 76  0  0  0  0  0  0  0  0999 V2000
    3.6951   -0.9662   -1.4034 C   0  0  0  0  0
    4.2208   -0.1424   -0.2375 C   0  0  0  0  0
    4.2074    1.3346   -0.5481 C   0  0  0  0  0
    3.0329    2.0824   -0.3447 C   0  0  0  0  0
    3.0107    3.4341   -0.6686 C   0  0  0  0  0
    4.1726    4.0160   -1.1789 C   0  0  0  0  0
    5.3440    3.3163   -1.3933 C   0  0  0  0  0
    5.3539    1.9587   -1.0769 C   0  0  0  0  0
    3.9802    5.3589   -1.4318 N   0  0  0  0  0
    2.6923    5.7519   -1.1145 C   0  0  0  0  0
    2.2668    6.8895   -1.2726 O   0  0  0  0  0
    1.8992    4.4734   -0.5664 C   0  0  0  0  0
    1.2720    4.7901    0.8241 C   0  0  0  0  0
    0.0201    5.6101    0.4529 C   0  0  0  0  0
   -0.3916    5.0750   -0.9312 C   0  0  0  0  0
    0.7616    4.3489   -1.5208 N   0  0  0  0  0
    0.3148    3.0128   -1.9067 C   0  0  0  0  0
   -1.1689    3.1923   -2.1667 C   0  0  0  0  0
   -1.5786    4.1210   -1.0394 C   0  0  0  0  0
   -1.0961    5.6783    1.4903 C   0  0  0  0  0
   -0.9907    5.1913    2.6136 O   0  0  0  0  0
   -2.3472    6.4293    1.1703 C   0  0  0  0  0
   -2.3777    7.4656    0.2296 C   0  0  0  0  0
   -3.5797    8.1312   -0.0660 C   0  0  0  0  0
   -3.6272    9.1590   -1.0217 C   0  0  0  0  0
   -4.8276    9.8093   -1.3111 C   0  0  0  0  0
   -5.9946    9.4433   -0.6474 C   0  0  0  0  0
   -5.9644    8.4261    0.3078 C   0  0  0  0  0
   -4.7656    7.7601    0.6088 C   0  0  0  0  0
   -4.7189    6.7362    1.5665 C   0  0  0  0  0
   -3.5195    6.0776    1.8465 C   0  0  0  0  0
    2.1997    5.4563    1.8362 C   0  0  0  0  0
    2.7484    6.7296    1.8792 C   0  0  0  0  0
    3.5799    7.0690    2.9531 C   0  0  0  0  0
    3.8414    6.1500    3.9816 C   0  0  0  0  0
    3.2634    4.8818    3.9585 C   0  0  0  0  0
    2.4521    4.5728    2.8857 C   0  0  0  0  0
    1.7351    3.4064    2.7081 N   0  0  0  0  0
    0.9335    3.4722    1.5789 C   0  0  0  0  0
    0.1408    2.6010    1.2562 O   0  0  0  0  0
    3.7119   -2.0315   -1.1526 H   0  0  0  0  0
    4.3060   -0.8184   -2.3004 H   0  0  0  0  0
    2.6637   -0.6929   -1.6515 H   0  0  0  0  0
    5.2402   -0.4610    0.0114 H   0  0  0  0  0
    3.6154   -0.3342    0.6568 H   0  0  0  0  0
    2.1548    1.5823    0.0533 H   0  0  0  0  0
    6.2277    3.7964   -1.7976 H   0  0  0  0  0
    6.2599    1.3804   -1.2462 H   0  0  0  0  0
    4.6631    5.9918   -1.8175 H   0  0  0  0  0
    0.3485    6.6507    0.3284 H   0  0  0  0  0
   -0.5906    5.9296   -1.5912 H   0  0  0  0  0
    0.8393    2.6570   -2.7986 H   0  0  0  0  0
    0.4280    2.2669   -1.1198 H   0  0  0  0  0
   -1.3390    3.6703   -3.1391 H   0  0  0  0  0
   -1.7167    2.2459   -2.1449 H   0  0  0  0  0
   -2.5123    4.6404   -1.2760 H   0  0  0  0  0
   -1.7338    3.5436   -0.1230 H   0  0  0  0  0
   -1.4715    7.7803   -0.2807 H   0  0  0  0  0
   -2.7271    9.4610   -1.5534 H   0  0  0  0  0
   -4.8501   10.6013   -2.0554 H   0  0  0  0  0
   -6.9299    9.9495   -0.8722 H   0  0  0  0  0
   -6.8872    8.1557    0.8166 H   0  0  0  0  0
   -5.6182    6.4406    2.1030 H   0  0  0  0  0
   -3.5066    5.2837    2.5915 H   0  0  0  0  0
    2.5467    7.4717    1.1128 H   0  0  0  0  0
    4.0221    8.0623    2.9963 H   0  0  0  0  0
    4.4841    6.4379    4.8100 H   0  0  0  0  0
    3.4366    4.1772    4.7633 H   0  0  0  0  0
    1.6697    2.6525    3.3745 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  8  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  4 46  1  0  0  0
  5  6  2  0  0  0
  5 12  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 47  1  0  0  0
  8 48  1  0  0  0
  9 10  1  0  0  0
  9 49  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 16  1  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 13 32  1  0  0  0
 13 39  1  0  0  0
 14 15  1  0  0  0
 14 20  1  0  0  0
 14 50  1  0  0  0
 15 16  1  0  0  0
 15 19  1  0  0  0
 15 51  1  0  0  0
 16 17  1  0  0  0
 17 18  1  0  0  0
 17 52  1  0  0  0
 17 53  1  0  0  0
 18 19  1  0  0  0
 18 54  1  0  0  0
 18 55  1  0  0  0
 19 56  1  0  0  0
 19 57  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 31  1  0  0  0
 22 23  2  0  0  0
 23 24  1  0  0  0
 23 58  1  0  0  0
 24 29  1  0  0  0
 24 25  2  0  0  0
 25 26  1  0  0  0
 25 59  1  0  0  0
 26 27  2  0  0  0
 26 60  1  0  0  0
 27 28  1  0  0  0
 27 61  1  0  0  0
 28 29  2  0  0  0
 28 62  1  0  0  0
 29 30  1  0  0  0
 30 31  2  0  0  0
 30 63  1  0  0  0
 31 64  1  0  0  0
 32 33  2  0  0  0
 32 37  1  0  0  0
 33 34  1  0  0  0
 33 65  1  0  0  0
 34 35  2  0  0  0
 34 66  1  0  0  0
 35 36  1  0  0  0
 35 67  1  0  0  0
 36 37  2  0  0  0
 36 68  1  0  0  0
 37 38  1  0  0  0
 38 39  1  0  0  0
 38 69  1  0  0  0
 39 40  2  0  0  0
M  END

>  <Chemical Name>
SMR000221222

>  <PubChem CID>
4898241

>  <Formula>
C34H29N3O3

>  <Molecular Weight>
527.624000

>  <IUPAC Name>


>  <XlogP>
4.900

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCC1=CC2=C(C=C1)NC(=O)C23C4(C(C5N3CCC5)C(=O)C6=CC7=CC=CC=C7C=C6)C8=CC=CC=C8NC4=O

>  <Isomeric SMILES>
CCC1=CC2=C(C=C1)NC(=O)C23C4(C(C5N3CCC5)C(=O)C6=CC7=CC=CC=C7C=C6)C8=CC=CC=C8NC4=O

>  <InChI Std. ID>
InChI=1S/C34H29N3O3/c1-2-20-13-16-27-25(18-20)34(32(40)36-27)33(24-10-5-6-11-26(24)35-31(33)39)29(28-12-7-17-37(28)34)30(38)23-15-14-21-8-3-4-9-22(21)19-23/h3-6,8-11,13-16,18-19,28-29H,2,7,12,17H2,1H3,(H,35,39)(H,36,40)

>  <InChI Key>
DEXFPUZLJYSAEO-UHFFFAOYSA-N

