
 CHEMBL3581271

107111  0  0  0  0  0  0  0  0999 V2000
    6.5124   -0.7979   -3.6874 C   0  0  0  0  0
    5.9884    0.6117   -3.9253 C   0  0  0  0  0
    5.3148    0.9699   -2.5964 C   0  0  0  0  0
    4.0256    1.8061   -2.7849 C   0  0  0  0  0
    3.4661    1.9903   -3.8624 O   0  0  0  0  0
    3.5327    2.3109   -1.6005 N   0  0  0  0  0
    2.1981    2.8767   -1.5034 C   0  0  0  0  0
    1.2223    1.7347   -1.1390 C   0  0  0  0  0
    1.4894    0.8441   -0.3301 O   0  0  0  0  0
   -0.0042    1.8182   -1.7649 N   0  0  0  0  0
   -1.0504    0.8163   -1.5684 C   0  0  0  0  0
   -0.5912   -0.4957   -2.2621 C   0  0  0  0  0
   -0.5851   -0.5853   -3.4899 O   0  0  0  0  0
   -0.0646   -1.4750   -1.4494 N   0  0  0  0  0
    0.6561   -2.6428   -1.9776 C   0  0  0  0  0
    2.1836   -2.5252   -1.7429 C   0  0  0  0  0
    2.9860   -3.2071   -2.3796 O   0  0  0  0  0
    2.5698   -1.7875   -0.6439 N   0  0  0  0  0
    3.9669   -1.7639   -0.1910 C   0  0  0  0  0
    4.5987   -0.4397   -0.6712 C   0  0  0  0  0
    4.6317    0.5528    0.0671 O   0  0  0  0  0
    4.9740   -0.3299   -1.9943 N   0  0  0  0  0
    5.4048   -1.4220   -2.8534 C   0  0  0  0  0
    4.0308   -1.8215    1.3484 C   0  0  0  0  0
    3.5544   -3.1258    1.9516 C   0  0  0  0  0
    2.4860   -3.1368    2.8622 C   0  0  0  0  0
    2.0558   -4.3296    3.4709 C   0  0  0  0  0
    0.9944   -4.3453    4.3916 C   0  0  0  0  0
    0.5878   -5.5375    4.9938 C   0  0  0  0  0
    1.2349   -6.7296    4.6829 C   0  0  0  0  0
    2.2894   -6.7319    3.7688 C   0  0  0  0  0
    2.7111   -5.5405    3.1562 C   0  0  0  0  0
    3.7750   -5.5258    2.2430 C   0  0  0  0  0
    4.1953   -4.3321    1.6516 C   0  0  0  0  0
    0.1177   -3.9128   -1.2931 C   0  0  0  0  0
    0.7502   -5.2375   -1.7453 C   0  0  0  0  0
    0.5461   -5.5550   -3.2278 C   0  0  0  0  0
    1.2651   -6.7902   -3.5289 N   0  0  0  0  0
    0.8877   -7.5244   -4.5005 C   0  0  0  0  0
   -0.1379   -7.3735   -5.3670 N   0  0  0  0  0
    1.5667   -8.6579   -4.7829 N   0  0  0  0  0
   -1.5411    0.6799   -0.1195 C   0  0  0  0  0
   -2.0148    2.0048    0.4945 C   0  0  0  0  0
   -2.4408    1.7936    1.9482 C   0  0  0  0  0
   -2.8434    3.0669    2.5280 N   0  0  0  0  0
   -2.2907    3.5192    3.5842 C   0  0  0  0  0
   -1.2891    3.0253    4.3469 N   0  0  0  0  0
   -2.7112    4.6908    4.1086 N   0  0  0  0  0
    2.1239    3.9515   -0.4068 C   0  0  0  0  0
    3.0389    5.1478   -0.5898 C   0  0  0  0  0
    3.3027    5.7040   -1.8503 C   0  0  0  0  0
    4.1247    6.8264   -1.9762 C   0  0  0  0  0
    4.6753    7.4100   -0.8439 C   0  0  0  0  0
    4.4230    6.8850    0.4177 C   0  0  0  0  0
    3.6034    5.7595    0.5423 C   0  0  0  0  0
    5.4604    8.5114   -1.0139 O   0  0  0  0  0
    6.7062   -1.3458   -4.6133 H   0  0  0  0  0
    7.4436   -0.7544   -3.1088 H   0  0  0  0  0
    5.2793    0.5971   -4.7609 H   0  0  0  0  0
    6.7869    1.3145   -4.1819 H   0  0  0  0  0
    6.0070    1.5027   -1.9360 H   0  0  0  0  0
    3.9171    1.9034   -0.7459 H   0  0  0  0  0
    1.9088    3.2878   -2.4761 H   0  0  0  0  0
   -0.0199    2.2919   -2.6627 H   0  0  0  0  0
   -1.9053    1.1717   -2.1602 H   0  0  0  0  0
    0.0648   -1.2765   -0.4670 H   0  0  0  0  0
    0.4961   -2.6887   -3.0592 H   0  0  0  0  0
    2.0234   -0.9527   -0.4323 H   0  0  0  0  0
    4.5130   -2.6111   -0.6104 H   0  0  0  0  0
    5.7582   -2.2864   -2.2881 H   0  0  0  0  0
    4.5650   -1.7007   -3.4952 H   0  0  0  0  0
    3.4454   -0.9940    1.7725 H   0  0  0  0  0
    5.0640   -1.6583    1.6835 H   0  0  0  0  0
    1.9872   -2.2020    3.1105 H   0  0  0  0  0
    0.4780   -3.4242    4.6503 H   0  0  0  0  0
   -0.2327   -5.5346    5.7065 H   0  0  0  0  0
    0.9213   -7.6588    5.1514 H   0  0  0  0  0
    2.7845   -7.6726    3.5387 H   0  0  0  0  0
    4.2925   -6.4478    1.9873 H   0  0  0  0  0
    5.0331   -4.3594    0.9588 H   0  0  0  0  0
   -0.9674   -3.9708   -1.4504 H   0  0  0  0  0
    0.2621   -3.8268   -0.2075 H   0  0  0  0  0
    0.3079   -6.0486   -1.1520 H   0  0  0  0  0
    1.8182   -5.2522   -1.4996 H   0  0  0  0  0
    0.9514   -4.7547   -3.8547 H   0  0  0  0  0
   -0.5286   -5.6391   -3.4230 H   0  0  0  0  0
   -0.5164   -6.4362   -5.3987 H   0  0  0  0  0
    0.0974   -7.7002   -6.2966 H   0  0  0  0  0
    2.2568   -8.8241   -4.0564 H   0  0  0  0  0
    0.9543   -9.4575   -4.8815 H   0  0  0  0  0
   -0.7581    0.2717    0.5272 H   0  0  0  0  0
   -2.3646   -0.0452   -0.0940 H   0  0  0  0  0
   -2.8491    2.4151   -0.0870 H   0  0  0  0  0
   -1.2090    2.7479    0.4640 H   0  0  0  0  0
   -1.6311    1.2983    2.4909 H   0  0  0  0  0
   -3.3004    1.1140    1.9805 H   0  0  0  0  0
   -1.0593    2.0550    4.1877 H   0  0  0  0  0
   -1.4365    3.2026    5.3339 H   0  0  0  0  0
   -1.9470    5.3069    4.3549 H   0  0  0  0  0
   -3.3527    5.1472    3.4673 H   0  0  0  0  0
    2.3581    3.4776    0.5571 H   0  0  0  0  0
    1.0955    4.3249   -0.3229 H   0  0  0  0  0
    2.8832    5.2755   -2.7567 H   0  0  0  0  0
    4.3299    7.2443   -2.9577 H   0  0  0  0  0
    4.8493    7.3330    1.3094 H   0  0  0  0  0
    3.4102    5.3585    1.5356 H   0  0  0  0  0
    5.7465    8.8240   -0.1405 H   0  0  0  0  0
  1 23  1  0  0  0
  1  2  1  0  0  0
  1 57  1  0  0  0
  1 58  1  0  0  0
  2  3  1  0  0  0
  2 59  1  0  0  0
  2 60  1  0  0  0
  3 22  1  0  0  0
  3  4  1  0  0  0
  3 61  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6  7  1  0  0  0
  6 62  1  0  0  0
  7  8  1  0  0  0
  7 49  1  0  0  0
  7 63  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 11  1  0  0  0
 10 64  1  0  0  0
 11 12  1  0  0  0
 11 42  1  0  0  0
 11 65  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 15  1  0  0  0
 14 66  1  0  0  0
 15 16  1  0  0  0
 15 35  1  0  0  0
 15 67  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 19  1  0  0  0
 18 68  1  0  0  0
 19 20  1  0  0  0
 19 24  1  0  0  0
 19 69  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 23  1  0  0  0
 23 70  1  0  0  0
 23 71  1  0  0  0
 24 25  1  0  0  0
 24 72  1  0  0  0
 24 73  1  0  0  0
 25 34  1  0  0  0
 25 26  2  0  0  0
 26 27  1  0  0  0
 26 74  1  0  0  0
 27 32  1  0  0  0
 27 28  2  0  0  0
 28 29  1  0  0  0
 28 75  1  0  0  0
 29 30  2  0  0  0
 29 76  1  0  0  0
 30 31  1  0  0  0
 30 77  1  0  0  0
 31 32  2  0  0  0
 31 78  1  0  0  0
 32 33  1  0  0  0
 33 34  2  0  0  0
 33 79  1  0  0  0
 34 80  1  0  0  0
 35 36  1  0  0  0
 35 81  1  0  0  0
 35 82  1  0  0  0
 36 37  1  0  0  0
 36 83  1  0  0  0
 36 84  1  0  0  0
 37 38  1  0  0  0
 37 85  1  0  0  0
 37 86  1  0  0  0
 38 39  2  0  0  0
 39 41  1  0  0  0
 39 40  1  0  0  0
 40 87  1  0  0  0
 40 88  1  0  0  0
 41 89  1  0  0  0
 41 90  1  0  0  0
 42 43  1  0  0  0
 42 91  1  0  0  0
 42 92  1  0  0  0
 43 44  1  0  0  0
 43 93  1  0  0  0
 43 94  1  0  0  0
 44 45  1  0  0  0
 44 95  1  0  0  0
 44 96  1  0  0  0
 45 46  2  0  0  0
 46 48  1  0  0  0
 46 47  1  0  0  0
 47 97  1  0  0  0
 47 98  1  0  0  0
 48 99  1  0  0  0
 48100  1  0  0  0
 49 50  1  0  0  0
 49101  1  0  0  0
 49102  1  0  0  0
 50 51  2  0  0  0
 50 55  1  0  0  0
 51 52  1  0  0  0
 51103  1  0  0  0
 52 53  2  0  0  0
 52104  1  0  0  0
 53 54  1  0  0  0
 53 56  1  0  0  0
 54 55  2  0  0  0
 54105  1  0  0  0
 55106  1  0  0  0
 56107  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3581271

>  <PubChem CID>
16102650

>  <Formula>
C39H51N11O6

>  <Molecular Weight>
769.908000

>  <IUPAC Name>
2-[3-[(3S,6S,9R,12R,15S)-6-[3-(diaminomethylideneamino)propyl]-12-[(4-hydroxyphenyl)methyl]-3-(naphthalen-2-ylmethyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-9-yl]propyl]guanidine

>  <XlogP>
0.7

>  <Hydrogen Bond Donors>
9

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
C1CC2C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2C1)CC3=CC4=CC=CC=C4C=C3)CCCN=C(N)N)CCCN=C(N)N)CC5=CC=C(C=C5)O

>  <Isomeric SMILES>
C1C[C@H]2C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N2C1)CC3=CC4=CC=CC=C4C=C3)CCCN=C(N)N)CCCN=C(N)N)CC5=CC=C(C=C5)O

>  <InChI Std. ID>
InChI=1S/C39H51N11O6/c40-38(41)44-17-3-8-28-33(52)46-29(9-4-18-45-39(42)43)34(53)49-31(22-24-11-14-25-6-1-2-7-26(25)20-24)37(56)50-19-5-10-32(50)36(55)48-30(35(54)47-28)21-23-12-15-27(51)16-13-23/h1-2,6-7,11-16,20,28-32,51H,3-5,8-10,17-19,21-22H2,(H,46,52)(H,47,54)(H,48,55)(H,49,53)(H4,40,41,44)(H4,42,43,45)/t28-,29+,30-,31+,32+/m1/s1

>  <InChI Key>
AVNDVFCGYOONJV-OXFURMMHSA-N

