
 CHEMBL3577986

141147  0  0  0  0  0  0  0  0999 V2000
    5.3868   -1.7961    2.6169 C   0  0  0  0  0
    6.6748   -1.1339    2.1534 C   0  0  0  0  0
    6.4295    0.3589    1.8741 C   0  0  0  0  0
    6.2633    0.7968    0.7373 O   0  0  0  0  0
    6.3780    1.1607    2.9894 N   0  0  0  0  0
    6.4793    2.6208    2.8775 C   0  0  0  0  0
    5.2582    3.3177    3.5296 C   0  0  0  0  0
    5.3340    3.8503    4.6373 O   0  0  0  0  0
    4.0655    3.3306    2.7906 N   0  0  0  0  0
    3.5758    2.0887    2.1885 C   0  0  0  0  0
    2.0589    2.1955    2.2002 C   0  0  0  0  0
    1.8114    3.0584    3.4270 C   0  0  0  0  0
    2.9287    4.1090    3.3113 C   0  0  0  0  0
    2.4242    5.3562    2.5190 C   0  0  0  0  0
    1.2090    5.6054    2.5079 O   0  0  0  0  0
    3.2931    6.3216    2.0619 N   0  0  0  0  0
    2.7878    7.6775    1.8838 C   0  0  0  0  0
    4.0018    8.5534    1.6084 C   0  0  0  0  0
    5.1892    7.6837    2.0144 C   0  0  0  0  0
    4.7153    6.2624    1.7041 C   0  0  0  0  0
    4.8663    5.9535    0.1848 C   0  0  0  0  0
    5.1601    6.8049   -0.6524 O   0  0  0  0  0
    4.5591    4.6588   -0.1702 N   0  0  0  0  0
    4.6228    4.2083   -1.5662 C   0  0  0  0  0
    6.0086    3.5870   -1.8819 C   0  0  0  0  0
    6.9077    3.5115   -1.0463 O   0  0  0  0  0
    6.1713    3.1777   -3.1943 N   0  0  0  0  0
    7.4792    2.8158   -3.7564 C   0  0  0  0  0
    7.6401    1.3270   -4.1451 C   0  0  0  0  0
    8.4159    0.9492   -5.0211 O   0  0  0  0  0
    6.9507    0.4381   -3.3484 N   0  0  0  0  0
    7.2605   -0.9996   -3.3586 C   0  0  0  0  0
    7.9354   -1.3570   -2.0141 C   0  0  0  0  0
    8.3775   -0.4968   -1.2497 O   0  0  0  0  0
    8.0511   -2.6878   -1.6904 N   0  0  0  0  0
    8.6823   -3.1524   -0.4422 C   0  0  0  0  0
    7.8516   -2.9068    0.8561 C   0  0  0  0  0
    7.8776   -3.6789    1.8158 O   0  0  0  0  0
    7.2082   -1.6983    0.9235 N   0  0  0  0  0
    9.0871   -4.6262   -0.5300 C   0  0  0  0  0
    7.8944   -5.4806   -0.8748 C   0  0  0  0  0
    7.6082   -5.7641   -2.0365 O   0  0  0  0  0
    7.0950   -5.8504    0.1595 N   0  0  0  0  0
    6.0370   -1.8438   -3.7546 C   0  0  0  0  0
    4.7835   -1.6843   -2.9228 C   0  0  0  0  0
    4.6849   -2.2285   -1.6356 C   0  0  0  0  0
    3.5035   -2.1152   -0.9012 C   0  0  0  0  0
    2.4001   -1.4661   -1.4455 C   0  0  0  0  0
    2.4772   -0.9343   -2.7296 C   0  0  0  0  0
    3.6607   -1.0409   -3.4625 C   0  0  0  0  0
    7.8996    3.7905   -4.8834 C   0  0  0  0  0
    7.0008    3.9996   -6.1052 C   0  0  0  0  0
    6.2021    2.9476   -6.5913 C   0  0  0  0  0
    5.4446    3.0870   -7.7518 C   0  0  0  0  0
    5.4757    4.2783   -8.4644 C   0  0  0  0  0
    6.2644    5.3489   -8.0300 C   0  0  0  0  0
    6.2899    6.5331   -8.7871 C   0  0  0  0  0
    7.0681    7.6191   -8.3964 C   0  0  0  0  0
    7.8362    7.5291   -7.2466 C   0  0  0  0  0
    7.8287    6.3524   -6.4899 C   0  0  0  0  0
    7.0427    5.2276   -6.8454 C   0  0  0  0  0
    3.4745    3.2305   -1.8465 C   0  0  0  0  0
    2.0806    3.8559   -1.6763 C   0  0  0  0  0
    1.8103    5.0663   -2.5730 C   0  0  0  0  0
    1.9797    4.6691   -3.9689 N   0  0  0  0  0
    1.8066    5.5613   -4.8703 C   0  0  0  0  0
    1.4883    6.8676   -4.7510 N   0  0  0  0  0
    1.9553    5.2408   -6.1734 N   0  0  0  0  0
    7.8083    3.0403    3.5385 C   0  0  0  0  0
    8.1518    4.5063    3.4644 C   0  0  0  0  0
    8.2354    5.2634    4.6431 C   0  0  0  0  0
    8.5756    6.6140    4.5971 C   0  0  0  0  0
    8.8388    7.2220    3.3724 C   0  0  0  0  0
    8.7610    6.4788    2.1954 C   0  0  0  0  0
    8.4202    5.1252    2.2382 C   0  0  0  0  0
    5.0804   -1.4055    3.5935 H   0  0  0  0  0
    5.4959   -2.8809    2.7059 H   0  0  0  0  0
    4.5675   -1.5958    1.9202 H   0  0  0  0  0
    7.4489   -1.2300    2.9243 H   0  0  0  0  0
    6.4675    0.7530    3.9126 H   0  0  0  0  0
    6.4954    2.9154    1.8222 H   0  0  0  0  0
    3.8685    1.2419    2.8187 H   0  0  0  0  0
    3.9768    1.9611    1.1839 H   0  0  0  0  0
    1.6991    2.7007    1.2986 H   0  0  0  0  0
    1.5712    1.2180    2.2653 H   0  0  0  0  0
    0.7942    3.4573    3.4561 H   0  0  0  0  0
    1.9589    2.4597    4.3355 H   0  0  0  0  0
    3.1486    4.4968    4.3132 H   0  0  0  0  0
    2.2771    7.9870    2.8030 H   0  0  0  0  0
    2.0682    7.7016    1.0588 H   0  0  0  0  0
    4.0489    8.8046    0.5431 H   0  0  0  0  0
    3.9674    9.4962    2.1628 H   0  0  0  0  0
    6.1056    7.9715    1.4917 H   0  0  0  0  0
    5.3624    7.7886    3.0926 H   0  0  0  0  0
    5.2666    5.5281    2.2834 H   0  0  0  0  0
    4.6550    3.9527    0.5470 H   0  0  0  0  0
    4.5431    5.0811   -2.2238 H   0  0  0  0  0
    5.4168    3.3416   -3.8522 H   0  0  0  0  0
    8.2236    2.9446   -2.9597 H   0  0  0  0  0
    6.5849    0.8153   -2.4755 H   0  0  0  0  0
    8.0357   -1.1883   -4.1121 H   0  0  0  0  0
    7.7405   -3.3957   -2.3507 H   0  0  0  0  0
    9.5975   -2.5594   -0.3113 H   0  0  0  0  0
    7.4573   -1.0056    0.2111 H   0  0  0  0  0
    9.5355   -4.9849    0.4037 H   0  0  0  0  0
    9.8385   -4.7690   -1.3162 H   0  0  0  0  0
    7.2059   -5.4517    1.0913 H   0  0  0  0  0
    6.2439   -6.3563   -0.0446 H   0  0  0  0  0
    6.2934   -2.9099   -3.7791 H   0  0  0  0  0
    5.7897   -1.5953   -4.7966 H   0  0  0  0  0
    5.5106   -2.7719   -1.1907 H   0  0  0  0  0
    3.4413   -2.5522    0.0913 H   0  0  0  0  0
    1.4778   -1.3902   -0.8769 H   0  0  0  0  0
    1.6097   -0.4466   -3.1672 H   0  0  0  0  0
    3.6909   -0.6339   -4.4711 H   0  0  0  0  0
    8.0140    4.7552   -4.3779 H   0  0  0  0  0
    8.8906    3.5070   -5.2614 H   0  0  0  0  0
    6.1729    1.9797   -6.1021 H   0  0  0  0  0
    4.8509    2.2524   -8.1168 H   0  0  0  0  0
    4.8932    4.3560   -9.3801 H   0  0  0  0  0
    5.7038    6.6170   -9.7001 H   0  0  0  0  0
    7.0780    8.5276   -8.9926 H   0  0  0  0  0
    8.4492    8.3704   -6.9328 H   0  0  0  0  0
    8.4616    6.3385   -5.6074 H   0  0  0  0  0
    3.5551    2.8199   -2.8595 H   0  0  0  0  0
    3.5540    2.3683   -1.1725 H   0  0  0  0  0
    1.9327    4.1551   -0.6324 H   0  0  0  0  0
    1.3324    3.0817   -1.8868 H   0  0  0  0  0
    2.4802    5.8932   -2.3120 H   0  0  0  0  0
    0.7809    5.4018   -2.3959 H   0  0  0  0  0
    0.8617    7.1861   -5.4816 H   0  0  0  0  0
    1.1581    7.1473   -3.8357 H   0  0  0  0  0
    2.5323    5.9123   -6.6667 H   0  0  0  0  0
    2.3522    4.3104   -6.2587 H   0  0  0  0  0
    8.6357    2.4831    3.0762 H   0  0  0  0  0
    7.8061    2.7185    4.5901 H   0  0  0  0  0
    8.0266    4.8049    5.6081 H   0  0  0  0  0
    8.6363    7.1885    5.5188 H   0  0  0  0  0
    9.1073    8.2743    3.3368 H   0  0  0  0  0
    8.9690    6.9531    1.2401 H   0  0  0  0  0
    8.3772    4.5606    1.3073 H   0  0  0  0  0
  1  2  1  0  0  0
  1 76  1  0  0  0
  1 77  1  0  0  0
  1 78  1  0  0  0
  2  3  1  0  0  0
  2 39  1  0  0  0
  2 79  1  0  0  0
  3  5  1  0  0  0
  3  4  2  0  0  0
  5  6  1  0  0  0
  5 80  1  0  0  0
  6 69  1  0  0  0
  6  7  1  0  0  0
  6 81  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 13  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 82  1  0  0  0
 10 83  1  0  0  0
 11 12  1  0  0  0
 11 84  1  0  0  0
 11 85  1  0  0  0
 12 13  1  0  0  0
 12 86  1  0  0  0
 12 87  1  0  0  0
 13 14  1  0  0  0
 13 88  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 20  1  0  0  0
 16 17  1  0  0  0
 17 18  1  0  0  0
 17 89  1  0  0  0
 17 90  1  0  0  0
 18 19  1  0  0  0
 18 91  1  0  0  0
 18 92  1  0  0  0
 19 20  1  0  0  0
 19 93  1  0  0  0
 19 94  1  0  0  0
 20 21  1  0  0  0
 20 95  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 24  1  0  0  0
 23 96  1  0  0  0
 24 62  1  0  0  0
 24 25  1  0  0  0
 24 97  1  0  0  0
 25 27  1  0  0  0
 25 26  2  0  0  0
 27 28  1  0  0  0
 27 98  1  0  0  0
 28 51  1  0  0  0
 28 29  1  0  0  0
 28 99  1  0  0  0
 29 31  1  0  0  0
 29 30  2  0  0  0
 31 32  1  0  0  0
 31100  1  0  0  0
 32 44  1  0  0  0
 32 33  1  0  0  0
 32101  1  0  0  0
 33 35  1  0  0  0
 33 34  2  0  0  0
 35 36  1  0  0  0
 35102  1  0  0  0
 36 40  1  0  0  0
 36 37  1  0  0  0
 36103  1  0  0  0
 37 38  2  0  0  0
 37 39  1  0  0  0
 39104  1  0  0  0
 40 41  1  0  0  0
 40105  1  0  0  0
 40106  1  0  0  0
 41 43  1  0  0  0
 41 42  2  0  0  0
 43107  1  0  0  0
 43108  1  0  0  0
 44 45  1  0  0  0
 44109  1  0  0  0
 44110  1  0  0  0
 45 46  2  0  0  0
 45 50  1  0  0  0
 46 47  1  0  0  0
 46111  1  0  0  0
 47 48  2  0  0  0
 47112  1  0  0  0
 48 49  1  0  0  0
 48113  1  0  0  0
 49 50  2  0  0  0
 49114  1  0  0  0
 50115  1  0  0  0
 51 52  1  0  0  0
 51116  1  0  0  0
 51117  1  0  0  0
 52 53  2  0  0  0
 52 61  1  0  0  0
 53 54  1  0  0  0
 53118  1  0  0  0
 54 55  2  0  0  0
 54119  1  0  0  0
 55 56  1  0  0  0
 55120  1  0  0  0
 56 57  2  0  0  0
 56 61  1  0  0  0
 57 58  1  0  0  0
 57121  1  0  0  0
 58 59  2  0  0  0
 58122  1  0  0  0
 59 60  1  0  0  0
 59123  1  0  0  0
 60 61  2  0  0  0
 60124  1  0  0  0
 62 63  1  0  0  0
 62125  1  0  0  0
 62126  1  0  0  0
 63 64  1  0  0  0
 63127  1  0  0  0
 63128  1  0  0  0
 64 65  1  0  0  0
 64129  1  0  0  0
 64130  1  0  0  0
 65 66  2  0  0  0
 66 68  1  0  0  0
 66 67  1  0  0  0
 67131  1  0  0  0
 67132  1  0  0  0
 68133  1  0  0  0
 68134  1  0  0  0
 69 70  1  0  0  0
 69135  1  0  0  0
 69136  1  0  0  0
 70 71  2  0  0  0
 70 75  1  0  0  0
 71 72  1  0  0  0
 71137  1  0  0  0
 72 73  2  0  0  0
 72138  1  0  0  0
 73 74  1  0  0  0
 73139  1  0  0  0
 74 75  2  0  0  0
 74140  1  0  0  0
 75141  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3577986

>  <PubChem CID>
122178157

>  <Formula>
C54H66N12O9

>  <Molecular Weight>
1027.197000

>  <IUPAC Name>


>  <XlogP>
1.9

>  <Hydrogen Bond Donors>
9

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CC1C(=O)NC(C(=O)N2CCCC2C(=O)N3CCCC3C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CC(=O)N)CC4=CC=CC=C4)CC5=CC=CC6=CC=CC=C65)CCCN=C(N)N)CC7=CC=CC=C7

>  <Isomeric SMILES>
C[C@H]1C(=O)N[C@H](C(=O)N2CCC[C@@H]2C(=O)N3CCC[C@H]3C(=O)N[C@H](C(=O)NC(C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CC(=O)N)CC4=CC=CC=C4)CC5=CC=CC6=CC=CC=C65)CCCN=C(N)N)CC7=CC=CC=C7

>  <InChI Std. ID>
InChI=1S/C54H66N12O9/c1-32-46(68)64-42(29-34-16-6-3-7-17-34)52(74)66-27-13-24-44(66)53(75)65-26-12-23-43(65)51(73)60-38(22-11-25-58-54(56)57)47(69)62-40(30-36-20-10-19-35-18-8-9-21-37(35)36)50(72)61-39(28-33-14-4-2-5-15-33)49(71)63-41(31-45(55)67)48(70)59-32/h2-10,14-21,32,38-44H,11-13,22-31H2,1H3,(H2,55,67)(H,59,70)(H,60,73)(H,61,72)(H,62,69)(H,63,71)(H,64,68)(H4,56,57,58)/t32-,38-,39-,40?,41-,42-,43-,44+/m0/s1

>  <InChI Key>
CUCIWQUVTBPPBH-JHQNEBCVSA-N

