
 CHEMBL374421

103106  0  0  0  0  0  0  0  0999 V2000
    1.1570   -0.4272   -1.2442 C   0  0  0  0  0
    2.4882   -0.5554   -0.6599 N   0  0  0  0  0
    2.7489   -1.7322    0.2029 C   0  0  0  0  0
    2.1615   -3.0426   -0.3661 C   0  0  0  0  0
    0.9673   -3.3242   -0.2041 O   0  0  0  0  0
    2.8806   -3.9159   -1.1185 N   0  0  0  0  0
    4.2207   -3.9094   -1.7231 C   0  0  0  0  0
    4.3147   -2.9692   -2.9439 C   0  0  0  0  0
    3.5894   -1.9953   -3.1142 O   0  0  0  0  0
    5.3139   -3.2927   -3.8436 N   0  0  0  0  0
    5.3221   -2.7358   -5.1954 C   0  0  0  0  0
    6.0030   -1.3754   -5.3843 C   0  0  0  0  0
    6.2683   -0.9509   -6.5062 O   0  0  0  0  0
    6.2212   -0.6593   -4.2279 N   0  0  0  0  0
    6.4552    0.7881   -4.2915 C   0  0  0  0  0
    5.0643    1.3884   -3.9751 C   0  0  0  0  0
    4.2011    1.5310   -4.8395 O   0  0  0  0  0
    4.7739    1.5134   -2.6329 N   0  0  0  0  0
    3.4107    1.3191   -2.1236 C   0  0  0  0  0
    3.5822    0.1948   -1.0663 C   0  0  0  0  0
    4.7134   -0.0126   -0.5964 O   0  0  0  0  0
    2.8767    2.6190   -1.5146 C   0  0  0  0  0
    2.4830    3.6189   -2.6079 C   0  0  0  0  0
    1.9805    4.9402   -2.0315 C   0  0  0  0  0
    1.6688    5.8567   -3.1244 N   0  0  0  0  0
    0.5075    5.8602   -3.6557 C   0  0  0  0  0
   -0.5937    5.1339   -3.3708 N   0  0  0  0  0
    0.2544    6.6795   -4.6993 N   0  0  0  0  0
    7.5717    1.2401   -3.3395 C   0  0  0  0  0
    8.9429    0.7615   -3.7605 C   0  0  0  0  0
    9.4126   -0.4939   -3.3427 C   0  0  0  0  0
   10.6752   -0.9676   -3.7330 C   0  0  0  0  0
   11.1463   -2.2257   -3.3222 C   0  0  0  0  0
   12.4031   -2.6823   -3.7208 C   0  0  0  0  0
   13.2062   -1.8866   -4.5328 C   0  0  0  0  0
   12.7522   -0.6334   -4.9486 C   0  0  0  0  0
   11.4893   -0.1602   -4.5586 C   0  0  0  0  0
   11.0144    1.0941   -4.9729 C   0  0  0  0  0
    9.7531    1.5498   -4.5817 C   0  0  0  0  0
    5.4351   -3.7925   -0.7865 C   0  0  0  0  0
    5.7624   -5.1001   -0.0991 C   0  0  0  0  0
    6.6982   -5.9821   -0.6599 C   0  0  0  0  0
    6.9917   -7.1926   -0.0306 C   0  0  0  0  0
    6.3522   -7.5254    1.1567 C   0  0  0  0  0
    5.4192   -6.6673    1.7272 C   0  0  0  0  0
    5.1245   -5.4565    1.0969 C   0  0  0  0  0
    6.6728   -8.7158    1.7382 O   0  0  0  0  0
    2.2193   -1.4786    1.6321 C   0  0  0  0  0
    2.7484   -2.5292    2.6147 C   0  0  0  0  0
    2.2094   -2.3321    4.0278 C   0  0  0  0  0
    2.7137   -3.4028    4.8831 N   0  0  0  0  0
    3.8168   -3.2668    5.5114 C   0  0  0  0  0
    4.6919   -2.2391    5.5409 N   0  0  0  0  0
    4.2758   -4.2776    6.2806 N   0  0  0  0  0
    0.9836    0.5700   -1.6488 H   0  0  0  0  0
    0.4000   -0.6170   -0.4788 H   0  0  0  0  0
    1.0557   -1.1495   -2.0591 H   0  0  0  0  0
    3.8216   -1.8603    0.2999 H   0  0  0  0  0
    2.2746   -4.6637   -1.4366 H   0  0  0  0  0
    4.2671   -4.9115   -2.1782 H   0  0  0  0  0
    5.8243   -4.1578   -3.7187 H   0  0  0  0  0
    5.8491   -3.4588   -5.8259 H   0  0  0  0  0
    4.2888   -2.6454   -5.5461 H   0  0  0  0  0
    5.7004   -0.9898   -3.4236 H   0  0  0  0  0
    6.7076    1.0923   -5.3141 H   0  0  0  0  0
    5.4769    1.2491   -1.9513 H   0  0  0  0  0
    2.7712    0.9497   -2.9316 H   0  0  0  0  0
    3.6363    3.0672   -0.8612 H   0  0  0  0  0
    2.0064    2.4192   -0.8797 H   0  0  0  0  0
    1.7076    3.1737   -3.2436 H   0  0  0  0  0
    3.3420    3.8212   -3.2594 H   0  0  0  0  0
    2.7717    5.3984   -1.4257 H   0  0  0  0  0
    1.1339    4.7856   -1.3538 H   0  0  0  0  0
   -0.5771    4.6768   -2.4704 H   0  0  0  0  0
   -1.4453    5.6696   -3.4932 H   0  0  0  0  0
    1.1265    7.0943   -5.0186 H   0  0  0  0  0
   -0.1935    6.1872   -5.4646 H   0  0  0  0  0
    7.3998    0.8765   -2.3187 H   0  0  0  0  0
    7.5776    2.3352   -3.2664 H   0  0  0  0  0
    8.7809   -1.1138   -2.7094 H   0  0  0  0  0
   10.5341   -2.8606   -2.6863 H   0  0  0  0  0
   12.7553   -3.6579   -3.3973 H   0  0  0  0  0
   14.1854   -2.2394   -4.8446 H   0  0  0  0  0
   13.3934   -0.0256   -5.5845 H   0  0  0  0  0
   11.6252    1.7277   -5.6124 H   0  0  0  0  0
    9.4111    2.5225   -4.9268 H   0  0  0  0  0
    5.3186   -3.0239   -0.0232 H   0  0  0  0  0
    6.3226   -3.4790   -1.3520 H   0  0  0  0  0
    7.2145   -5.7348   -1.5841 H   0  0  0  0  0
    7.7197   -7.8739   -0.4623 H   0  0  0  0  0
    4.9130   -6.9177    2.6540 H   0  0  0  0  0
    4.3940   -4.7930    1.5525 H   0  0  0  0  0
    6.1509   -8.8136    2.5517 H   0  0  0  0  0
    1.1229   -1.4783    1.6458 H   0  0  0  0  0
    2.5382   -0.4839    1.9688 H   0  0  0  0  0
    3.8448   -2.4919    2.6304 H   0  0  0  0  0
    2.4735   -3.5342    2.2738 H   0  0  0  0  0
    1.1152   -2.3999    4.0150 H   0  0  0  0  0
    2.4452   -1.3344    4.4120 H   0  0  0  0  0
    4.3315   -1.3636    5.1874 H   0  0  0  0  0
    5.1033   -2.1145    6.4588 H   0  0  0  0  0
    3.7079   -5.1061    6.1342 H   0  0  0  0  0
    5.2549   -4.4750    6.1160 H   0  0  0  0  0
  1  2  1  0  0  0
  1 55  1  0  0  0
  1 56  1  0  0  0
  1 57  1  0  0  0
  2 20  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 48  1  0  0  0
  3 58  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6  7  1  0  0  0
  6 59  1  0  0  0
  7  8  1  0  0  0
  7 40  1  0  0  0
  7 60  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 11  1  0  0  0
 10 61  1  0  0  0
 11 12  1  0  0  0
 11 62  1  0  0  0
 11 63  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 15  1  0  0  0
 14 64  1  0  0  0
 15 16  1  0  0  0
 15 29  1  0  0  0
 15 65  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 19  1  0  0  0
 18 66  1  0  0  0
 19 20  1  0  0  0
 19 22  1  0  0  0
 19 67  1  0  0  0
 20 21  2  0  0  0
 22 23  1  0  0  0
 22 68  1  0  0  0
 22 69  1  0  0  0
 23 24  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 26  2  0  0  0
 26 28  1  0  0  0
 26 27  1  0  0  0
 27 74  1  0  0  0
 27 75  1  0  0  0
 28 76  1  0  0  0
 28 77  1  0  0  0
 29 30  1  0  0  0
 29 78  1  0  0  0
 29 79  1  0  0  0
 30 39  1  0  0  0
 30 31  2  0  0  0
 31 32  1  0  0  0
 31 80  1  0  0  0
 32 37  1  0  0  0
 32 33  2  0  0  0
 33 34  1  0  0  0
 33 81  1  0  0  0
 34 35  2  0  0  0
 34 82  1  0  0  0
 35 36  1  0  0  0
 35 83  1  0  0  0
 36 37  2  0  0  0
 36 84  1  0  0  0
 37 38  1  0  0  0
 38 39  2  0  0  0
 38 85  1  0  0  0
 39 86  1  0  0  0
 40 41  1  0  0  0
 40 87  1  0  0  0
 40 88  1  0  0  0
 41 42  2  0  0  0
 41 46  1  0  0  0
 42 43  1  0  0  0
 42 89  1  0  0  0
 43 44  2  0  0  0
 43 90  1  0  0  0
 44 45  1  0  0  0
 44 47  1  0  0  0
 45 46  2  0  0  0
 45 91  1  0  0  0
 46 92  1  0  0  0
 47 93  1  0  0  0
 48 49  1  0  0  0
 48 94  1  0  0  0
 48 95  1  0  0  0
 49 50  1  0  0  0
 49 96  1  0  0  0
 49 97  1  0  0  0
 50 51  1  0  0  0
 50 98  1  0  0  0
 50 99  1  0  0  0
 51 52  2  0  0  0
 52 54  1  0  0  0
 52 53  1  0  0  0
 53100  1  0  0  0
 53101  1  0  0  0
 54102  1  0  0  0
 54103  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL374421

>  <PubChem CID>
44418887

>  <Formula>
C37H49N11O6

>  <Molecular Weight>
743.870000

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

>  <XlogP>
0.2

>  <Hydrogen Bond Donors>
9

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CN1C(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C1=O)CCCN=C(N)N)CC2=CC3=CC=CC=C3C=C2)CC4=CC=C(C=C4)O)CCCN=C(N)N

>  <Isomeric SMILES>
CN1[C@H](C(=O)N[C@@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C1=O)CCCN=C(N)N)CC2=CC3=CC=CC=C3C=C2)CC4=CC=C(C=C4)O)CCCN=C(N)N

>  <InChI Std. ID>
InChI=1S/C37H49N11O6/c1-48-30(9-5-17-43-37(40)41)34(53)47-28(19-22-11-14-26(49)15-12-22)32(51)44-21-31(50)45-29(20-23-10-13-24-6-2-3-7-25(24)18-23)33(52)46-27(35(48)54)8-4-16-42-36(38)39/h2-3,6-7,10-15,18,27-30,49H,4-5,8-9,16-17,19-21H2,1H3,(H,44,51)(H,45,50)(H,46,52)(H,47,53)(H4,38,39,42)(H4,40,41,43)/t27-,28+,29-,30-/m0/s1

>  <InChI Key>
ACYXHFQQOQRMGX-XJYHXZFBSA-N

