
 CHEMBL2369400

 98102  0  0  0  0  0  0  0  0999 V2000
    0.8087    3.1772   -1.7363 C   0  0  0  0  0
    2.0707    2.5133   -1.1785 C   0  0  0  0  0
    1.9119    0.9982   -0.9776 C   0  0  0  0  0
    0.6856    0.7115   -0.1115 C   0  0  0  0  0
   -0.5504    1.3145   -0.7840 C   0  0  0  0  0
   -0.4408    2.8242   -0.9259 C   0  0  0  0  0
   -1.6926    0.8005    0.0825 C   0  0  0  0  0
   -1.1966   -0.5776    0.5902 C   0  0  0  0  0
    0.2156   -0.6478    0.1392 N   0  0  0  0  0
    1.0251   -1.7716    0.0486 C   0  0  0  0  0
    2.2260   -1.6683   -0.2202 O   0  0  0  0  0
    0.3836   -3.1874    0.2064 C   0  0  0  0  0
   -0.5773   -3.5163   -0.9678 C   0  0  0  0  0
   -0.1818   -4.6573   -1.8820 C   0  0  0  0  0
   -1.1019   -5.1585   -2.8150 C   0  0  0  0  0
   -0.7694   -6.2442   -3.6262 C   0  0  0  0  0
    0.4850   -6.8390   -3.5144 C   0  0  0  0  0
    1.4172   -6.3333   -2.6085 C   0  0  0  0  0
    1.0928   -5.2390   -1.7940 C   0  0  0  0  0
    2.1047   -4.6423   -0.8540 C   0  0  0  0  0
    1.4369   -4.2232    0.3767 N   0  0  0  0  0
    1.6351   -4.8009    1.6195 C   0  0  0  0  0
    0.8943   -4.5453    2.5781 O   0  0  0  0  0
    2.8526   -5.7296    1.8435 C   0  0  0  0  0
    4.0739   -4.8509    2.1723 C   0  0  0  0  0
    5.3384   -5.6291    2.4624 C   0  0  0  0  0
    6.2272   -5.9606    1.4322 C   0  0  0  0  0
    7.3784   -6.7030    1.7046 C   0  0  0  0  0
    7.6480   -7.1281    3.0045 C   0  0  0  0  0
    6.7704   -6.8053    4.0370 C   0  0  0  0  0
    5.6252   -6.0549    3.7685 C   0  0  0  0  0
    2.5158   -6.6337    2.9465 N   0  0  0  0  0
    2.7942   -7.9796    2.8948 C   0  0  0  0  0
    3.2882   -8.5358    1.9170 O   0  0  0  0  0
    2.3489   -8.7609    4.1300 C   0  0  0  0  0
    1.1074   -9.4865    3.8273 N   0  0  0  0  0
   -1.3750   -0.6284    2.1354 C   0  0  0  0  0
   -0.4622   -0.8997    2.9091 O   0  0  0  0  0
   -2.6657   -0.3554    2.5621 N   0  0  0  0  0
   -3.0936   -0.5866    3.9495 C   0  0  0  0  0
   -3.9393    0.5839    4.4836 C   0  0  0  0  0
   -3.1893    1.9212    4.5053 C   0  0  0  0  0
   -3.8850    2.9766    5.3733 C   0  0  0  0  0
   -5.1965    3.2996    4.8145 N   0  0  0  0  0
   -5.8579    4.2505    5.3561 C   0  0  0  0  0
   -5.5465    5.0456    6.4048 N   0  0  0  0  0
   -7.0695    4.5977    4.8679 N   0  0  0  0  0
   -3.9126   -1.8864    3.9480 C   0  0  0  0  0
   -3.9619   -2.7034    3.0376 O   0  0  0  0  0
   -4.6271   -2.0910    5.0706 O   0  0  0  0  0
    0.6673    2.8573   -2.7760 H   0  0  0  0  0
    0.9406    4.2650   -1.7539 H   0  0  0  0  0
    2.3180    2.9767   -0.2146 H   0  0  0  0  0
    2.9156    2.7095   -1.8480 H   0  0  0  0  0
    2.8228    0.6244   -0.4985 H   0  0  0  0  0
    1.8252    0.5006   -1.9510 H   0  0  0  0  0
    0.8454    1.1656    0.8773 H   0  0  0  0  0
   -0.6688    0.8760   -1.7870 H   0  0  0  0  0
   -1.3312    3.2241   -1.4242 H   0  0  0  0  0
   -0.3832    3.2979    0.0616 H   0  0  0  0  0
   -1.8936    1.5019    0.9007 H   0  0  0  0  0
   -2.6164    0.6983   -0.4969 H   0  0  0  0  0
   -1.7704   -1.3987    0.1547 H   0  0  0  0  0
   -0.2087   -3.1335    1.1259 H   0  0  0  0  0
   -0.7533   -2.6323   -1.5919 H   0  0  0  0  0
   -1.5439   -3.7924   -0.5238 H   0  0  0  0  0
   -2.0897   -4.7128   -2.9068 H   0  0  0  0  0
   -1.4917   -6.6323   -4.3398 H   0  0  0  0  0
    0.7382   -7.6951   -4.1346 H   0  0  0  0  0
    2.3951   -6.8055   -2.5375 H   0  0  0  0  0
    2.9082   -5.3533   -0.6689 H   0  0  0  0  0
    2.5666   -3.7765   -1.3373 H   0  0  0  0  0
    3.0400   -6.3521    0.9691 H   0  0  0  0  0
    3.8530   -4.2092    3.0367 H   0  0  0  0  0
    4.2673   -4.1559    1.3445 H   0  0  0  0  0
    6.0306   -5.6456    0.4109 H   0  0  0  0  0
    8.0632   -6.9567    0.8996 H   0  0  0  0  0
    8.5394   -7.7142    3.2118 H   0  0  0  0  0
    6.9757   -7.1406    5.0496 H   0  0  0  0  0
    4.9472   -5.8138    4.5842 H   0  0  0  0  0
    1.9231   -6.2548    3.6783 H   0  0  0  0  0
    2.1917   -8.0886    4.9787 H   0  0  0  0  0
    3.1436   -9.4627    4.4032 H   0  0  0  0  0
    0.4122   -8.8173    3.4949 H   0  0  0  0  0
    1.2984  -10.0860    3.0195 H   0  0  0  0  0
   -3.4032   -0.3948    1.8690 H   0  0  0  0  0
   -2.2182   -0.7478    4.5884 H   0  0  0  0  0
   -4.2636    0.3494    5.5057 H   0  0  0  0  0
   -4.8536    0.6873    3.8851 H   0  0  0  0  0
   -3.0810    2.2991    3.4815 H   0  0  0  0  0
   -2.1794    1.7666    4.9038 H   0  0  0  0  0
   -3.2515    3.8711    5.4017 H   0  0  0  0  0
   -3.9904    2.5961    6.3964 H   0  0  0  0  0
   -4.7854    4.7061    6.9791 H   0  0  0  0  0
   -6.3550    5.2746    6.9724 H   0  0  0  0  0
   -7.2376    4.1173    3.9906 H   0  0  0  0  0
   -7.1686    5.5987    4.7530 H   0  0  0  0  0
   -5.1016   -2.9325    4.9092 H   0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 51  1  0  0  0
  1 52  1  0  0  0
  2  3  1  0  0  0
  2 53  1  0  0  0
  2 54  1  0  0  0
  3  4  1  0  0  0
  3 55  1  0  0  0
  3 56  1  0  0  0
  4  9  1  0  0  0
  4  5  1  0  0  0
  4 57  1  0  0  0
  5  7  1  0  0  0
  5  6  1  0  0  0
  5 58  1  0  0  0
  6 59  1  0  0  0
  6 60  1  0  0  0
  7  8  1  0  0  0
  7 61  1  0  0  0
  7 62  1  0  0  0
  8  9  1  0  0  0
  8 37  1  0  0  0
  8 63  1  0  0  0
  9 10  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 21  1  0  0  0
 12 13  1  0  0  0
 12 64  1  0  0  0
 13 14  1  0  0  0
 13 65  1  0  0  0
 13 66  1  0  0  0
 14 19  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 15 67  1  0  0  0
 16 17  2  0  0  0
 16 68  1  0  0  0
 17 18  1  0  0  0
 17 69  1  0  0  0
 18 19  2  0  0  0
 18 70  1  0  0  0
 19 20  1  0  0  0
 20 21  1  0  0  0
 20 71  1  0  0  0
 20 72  1  0  0  0
 21 22  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 32  1  0  0  0
 24 25  1  0  0  0
 24 73  1  0  0  0
 25 26  1  0  0  0
 25 74  1  0  0  0
 25 75  1  0  0  0
 26 27  2  0  0  0
 26 31  1  0  0  0
 27 28  1  0  0  0
 27 76  1  0  0  0
 28 29  2  0  0  0
 28 77  1  0  0  0
 29 30  1  0  0  0
 29 78  1  0  0  0
 30 31  2  0  0  0
 30 79  1  0  0  0
 31 80  1  0  0  0
 32 33  1  0  0  0
 32 81  1  0  0  0
 33 35  1  0  0  0
 33 34  2  0  0  0
 35 36  1  0  0  0
 35 82  1  0  0  0
 35 83  1  0  0  0
 36 84  1  0  0  0
 36 85  1  0  0  0
 37 39  1  0  0  0
 37 38  2  0  0  0
 39 40  1  0  0  0
 39 86  1  0  0  0
 40 48  1  0  0  0
 40 41  1  0  0  0
 40 87  1  0  0  0
 41 42  1  0  0  0
 41 88  1  0  0  0
 41 89  1  0  0  0
 42 43  1  0  0  0
 42 90  1  0  0  0
 42 91  1  0  0  0
 43 44  1  0  0  0
 43 92  1  0  0  0
 43 93  1  0  0  0
 44 45  2  0  0  0
 45 47  1  0  0  0
 45 46  1  0  0  0
 46 94  1  0  0  0
 46 95  1  0  0  0
 47 96  1  0  0  0
 47 97  1  0  0  0
 48 50  1  0  0  0
 48 49  2  0  0  0
 50 98  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2369400

>  <PubChem CID>
73354461

>  <Formula>
C36H48N8O6

>  <Molecular Weight>
688.830000

>  <IUPAC Name>
(2S)-2-[[(2S)-1-[(3S)-2-[(2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid

>  <XlogP>
-1.0

>  <Hydrogen Bond Donors>
6

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
C1CCC2C(C1)CC(N2C(=O)C3CC4=CC=CC=C4CN3C(=O)C(CC5=CC=CC=C5)NC(=O)CN)C(=O)NC(CCCN=C(N)N)C(=O)O

>  <Isomeric SMILES>
C1CCC2C(C1)C[C@H](N2C(=O)[C@@H]3CC4=CC=CC=C4CN3C(=O)[C@H](CC5=CC=CC=C5)NC(=O)CN)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O

>  <InChI Std. ID>
InChI=1S/C36H48N8O6/c37-20-31(45)41-27(17-22-9-2-1-3-10-22)33(47)43-21-25-13-5-4-11-23(25)18-30(43)34(48)44-28-15-7-6-12-24(28)19-29(44)32(46)42-26(35(49)50)14-8-16-40-36(38)39/h1-5,9-11,13,24,26-30H,6-8,12,14-21,37H2,(H,41,45)(H,42,46)(H,49,50)(H4,38,39,40)/t24?,26-,27-,28?,29-,30-/m0/s1

>  <InChI Key>
UPJSDLQRNMKAFA-HYTDYXHHSA-N

