
 CHEMBL3965807

103105  0  0  0  0  0  0  0  0999 V2000
   -0.0315   -3.3743   -1.8783 C   0  0  0  0  0
   -0.7308   -2.0369   -1.6985 C   0  0  0  0  0
   -0.6161   -1.5261   -0.2605 C   0  0  0  0  0
   -1.3552   -0.1943   -0.0980 C   0  0  0  0  0
   -1.3565    0.3322    1.3476 C   0  0  0  0  0
   -1.9760    1.7523    1.3702 C   0  0  0  0  0
   -2.7238    2.1590    0.4806 O   0  0  0  0  0
   -1.7257    2.4849    2.5168 N   0  0  0  0  0
   -2.4542    3.7239    2.8512 C   0  0  0  0  0
   -2.3493    4.8270    1.7798 C   0  0  0  0  0
   -1.6259    6.0868    2.2682 C   0  0  0  0  0
   -2.5642    7.0933    2.9028 C   0  0  0  0  0
   -3.1136    7.9745    2.2476 O   0  0  0  0  0
   -2.7506    6.9280    4.2525 N   0  0  0  0  0
   -3.6242    7.7945    5.0205 C   0  0  0  0  0
   -5.1010    7.4664    4.7860 C   0  0  0  0  0
   -5.9694    7.4126    6.0504 C   0  0  0  0  0
   -6.1110    6.0770    6.6183 N   0  0  0  0  0
   -5.0814    5.2124    6.9259 C   0  0  0  0  0
   -3.8951    5.4486    6.7202 O   0  0  0  0  0
   -5.5866    3.8735    7.5085 C   0  0  0  0  0
   -6.3206    3.1600    6.4588 N   0  0  0  0  0
   -7.6614    3.4074    6.2311 C   0  0  0  0  0
   -8.3164    4.1622    6.9505 O   0  0  0  0  0
   -8.3211    2.5577    5.1231 C   0  0  0  0  0
   -7.3128    1.9748    4.2367 N   0  0  0  0  0
   -6.9515    2.6014    3.0605 C   0  0  0  0  0
   -7.5507    3.5811    2.6266 O   0  0  0  0  0
   -5.7401    1.9549    2.3661 C   0  0  0  0  0
   -4.6895    2.9339    2.1517 N   0  0  0  0  0
   -3.8929    3.2884    3.2230 C   0  0  0  0  0
   -4.2432    3.0582    4.3830 O   0  0  0  0  0
   -6.1459    1.1761    1.1089 C   0  0  0  0  0
   -6.6094    1.9976   -0.0411 C   0  0  0  0  0
   -5.9585    2.4847   -1.1543 C   0  0  0  0  0
   -6.8329    3.1332   -1.9870 N   0  0  0  0  0
   -7.9957    3.0775   -1.3810 C   0  0  0  0  0
   -7.9090    2.4155   -0.1905 N   0  0  0  0  0
   -9.1582    1.4617    5.8022 C   0  0  0  0  0
   -9.8711    0.5374    4.8385 C   0  0  0  0  0
  -10.8149    1.0339    3.9281 C   0  0  0  0  0
  -11.4855    0.1696    3.0603 C   0  0  0  0  0
  -11.2241   -1.1986    3.0961 C   0  0  0  0  0
  -10.2915   -1.7042    3.9988 C   0  0  0  0  0
   -9.6191   -0.8418    4.8666 C   0  0  0  0  0
   -4.4433    3.0107    8.0224 C   0  0  0  0  0
   -5.6314    8.4721    7.1202 C   0  0  0  0  0
   -5.3419    8.2200    8.2860 O   0  0  0  0  0
   -5.6997    9.7723    6.7000 N   0  0  0  0  0
   -2.1422   -0.5608    2.2087 N   0  0  0  0  0
   -2.0275   -0.5470    3.5766 C   0  0  0  0  0
   -1.4008    0.3133    4.1851 O   0  0  0  0  0
   -2.7391   -1.6858    4.2551 C   0  0  0  0  0
    1.0357   -3.2932   -1.6499 H   0  0  0  0  0
   -0.4677   -4.1361   -1.2243 H   0  0  0  0  0
   -0.1334   -3.7177   -2.9127 H   0  0  0  0  0
   -1.7875   -2.1495   -1.9689 H   0  0  0  0  0
   -0.2964   -1.3057   -2.3896 H   0  0  0  0  0
    0.4395   -1.3948    0.0052 H   0  0  0  0  0
   -1.0297   -2.2785    0.4206 H   0  0  0  0  0
   -2.3908   -0.3148   -0.4455 H   0  0  0  0  0
   -0.8906    0.5512   -0.7563 H   0  0  0  0  0
   -0.3326    0.3914    1.7359 H   0  0  0  0  0
   -1.4027    1.9324    3.3165 H   0  0  0  0  0
   -1.9967    4.0741    3.7836 H   0  0  0  0  0
   -1.7736    4.4587    0.9219 H   0  0  0  0  0
   -3.3390    5.1065    1.4011 H   0  0  0  0  0
   -0.8028    5.8492    2.9516 H   0  0  0  0  0
   -1.1689    6.5950    1.4087 H   0  0  0  0  0
   -2.3905    6.1182    4.7428 H   0  0  0  0  0
   -3.3189    7.7003    6.0658 H   0  0  0  0  0
   -3.4257    8.8305    4.7206 H   0  0  0  0  0
   -5.5048    8.2467    4.1268 H   0  0  0  0  0
   -5.2138    6.5259    4.2303 H   0  0  0  0  0
   -6.9952    7.6501    5.7336 H   0  0  0  0  0
   -7.0394    5.8076    6.9414 H   0  0  0  0  0
   -6.2645    4.0959    8.3413 H   0  0  0  0  0
   -5.7597    2.9550    5.6297 H   0  0  0  0  0
   -8.9608    3.2324    4.5432 H   0  0  0  0  0
   -6.6817    1.2977    4.6465 H   0  0  0  0  0
   -5.3189    1.2071    3.0526 H   0  0  0  0  0
   -4.2312    2.9218    1.2380 H   0  0  0  0  0
   -5.2820    0.5854    0.7753 H   0  0  0  0  0
   -6.9284    0.4516    1.3695 H   0  0  0  0  0
   -4.9095    2.3902   -1.4090 H   0  0  0  0  0
   -8.9238    3.4954   -1.7449 H   0  0  0  0  0
   -8.6660    2.2811    0.4679 H   0  0  0  0  0
   -9.9123    1.9165    6.4581 H   0  0  0  0  0
   -8.5104    0.8700    6.4631 H   0  0  0  0  0
  -11.0458    2.0966    3.8941 H   0  0  0  0  0
  -12.2227    0.5629    2.3649 H   0  0  0  0  0
  -11.7563   -1.8718    2.4288 H   0  0  0  0  0
  -10.0971   -2.7730    4.0360 H   0  0  0  0  0
   -8.9059   -1.2590    5.5739 H   0  0  0  0  0
   -3.7414    2.7511    7.2223 H   0  0  0  0  0
   -4.8259    2.0743    8.4433 H   0  0  0  0  0
   -3.8821    3.5326    8.8047 H   0  0  0  0  0
   -6.1077   10.0462    5.8166 H   0  0  0  0  0
   -5.5443   10.4882    7.3985 H   0  0  0  0  0
   -2.6113   -1.3458    1.7738 H   0  0  0  0  0
   -2.7442   -1.5264    5.3364 H   0  0  0  0  0
   -2.2177   -2.6219    4.0356 H   0  0  0  0  0
   -3.7736   -1.7494    3.9054 H   0  0  0  0  0
  1  2  1  0  0  0
  1 54  1  0  0  0
  1 55  1  0  0  0
  1 56  1  0  0  0
  2  3  1  0  0  0
  2 57  1  0  0  0
  2 58  1  0  0  0
  3  4  1  0  0  0
  3 59  1  0  0  0
  3 60  1  0  0  0
  4  5  1  0  0  0
  4 61  1  0  0  0
  4 62  1  0  0  0
  5 50  1  0  0  0
  5  6  1  0  0  0
  5 63  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
  8 64  1  0  0  0
  9 10  1  0  0  0
  9 31  1  0  0  0
  9 65  1  0  0  0
 10 11  1  0  0  0
 10 66  1  0  0  0
 10 67  1  0  0  0
 11 12  1  0  0  0
 11 68  1  0  0  0
 11 69  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 15  1  0  0  0
 14 70  1  0  0  0
 15 16  1  0  0  0
 15 71  1  0  0  0
 15 72  1  0  0  0
 16 17  1  0  0  0
 16 73  1  0  0  0
 16 74  1  0  0  0
 17 47  1  0  0  0
 17 18  1  0  0  0
 17 75  1  0  0  0
 18 19  1  0  0  0
 18 76  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 46  1  0  0  0
 21 22  1  0  0  0
 21 77  1  0  0  0
 22 23  1  0  0  0
 22 78  1  0  0  0
 23 25  1  0  0  0
 23 24  2  0  0  0
 25 39  1  0  0  0
 25 26  1  0  0  0
 25 79  1  0  0  0
 26 27  1  0  0  0
 26 80  1  0  0  0
 27 29  1  0  0  0
 27 28  2  0  0  0
 29 33  1  0  0  0
 29 30  1  0  0  0
 29 81  1  0  0  0
 30 31  1  0  0  0
 30 82  1  0  0  0
 31 32  2  0  0  0
 33 34  1  0  0  0
 33 83  1  0  0  0
 33 84  1  0  0  0
 34 35  2  0  0  0
 34 38  1  0  0  0
 35 36  1  0  0  0
 35 85  1  0  0  0
 36 37  2  0  0  0
 37 38  1  0  0  0
 37 86  1  0  0  0
 38 87  1  0  0  0
 39 40  1  0  0  0
 39 88  1  0  0  0
 39 89  1  0  0  0
 40 41  2  0  0  0
 40 45  1  0  0  0
 41 42  1  0  0  0
 41 90  1  0  0  0
 42 43  2  0  0  0
 42 91  1  0  0  0
 43 44  1  0  0  0
 43 92  1  0  0  0
 44 45  2  0  0  0
 44 93  1  0  0  0
 45 94  1  0  0  0
 46 95  1  0  0  0
 46 96  1  0  0  0
 46 97  1  0  0  0
 47 49  1  0  0  0
 47 48  2  0  0  0
 49 98  1  0  0  0
 49 99  1  0  0  0
 50 51  1  0  0  0
 50100  1  0  0  0
 51 53  1  0  0  0
 51 52  2  0  0  0
 53101  1  0  0  0
 53102  1  0  0  0
 53103  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3965807

>  <PubChem CID>
70660651

>  <Formula>
C35H50N10O8

>  <Molecular Weight>
738.847000

>  <IUPAC Name>
(2S,5R,8S,11S,18S)-18-[[(2S)-2-acetamidohexanoyl]amino]-5-benzyl-2-(1H-imidazol-5-ylmethyl)-8-methyl-3,6,9,15,19-pentaoxo-1,4,7,10,14-pentazacyclononadecane-11-carboxamide

>  <XlogP>
-0.6

>  <Hydrogen Bond Donors>
9

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CCCCC(C(=O)NC1CCC(=O)NCCC(NC(=O)C(NC(=O)C(NC(=O)C(NC1=O)CC2=CN=CN2)CC3=CC=CC=C3)C)C(=O)N)NC(=O)C

>  <Isomeric SMILES>
CCCC[C@@H](C(=O)N[C@H]1CCC(=O)NCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC1=O)CC2=CN=CN2)CC3=CC=CC=C3)C)C(=O)N)NC(=O)C

>  <InChI Std. ID>
InChI=1S/C35H50N10O8/c1-4-5-11-25(41-21(3)46)32(50)43-26-12-13-29(47)38-15-14-24(30(36)48)42-31(49)20(2)40-34(52)27(16-22-9-7-6-8-10-22)44-35(53)28(45-33(26)51)17-23-18-37-19-39-23/h6-10,18-20,24-28H,4-5,11-17H2,1-3H3,(H2,36,48)(H,37,39)(H,38,47)(H,40,52)(H,41,46)(H,42,49)(H,43,50)(H,44,53)(H,45,51)/t20-,24-,25-,26-,27+,28-/m0/s1

>  <InChI Key>
AXUMKJXCWLWCCP-OWBGXZFCSA-N

