
 CHEMBL294278

101105  0  0  0  0  0  0  0  0999 V2000
   -2.1026    3.0050    4.0903 C   0  0  0  0  0
   -3.0502    1.8260    3.8142 C   0  0  0  0  0
   -2.3234    0.5549    3.3440 C   0  0  0  0  0
   -1.4092    0.9205    2.1837 C   0  0  0  0  0
   -0.3896    1.9717    2.6073 C   0  0  0  0  0
   -1.1063    3.2685    2.9494 C   0  0  0  0  0
    0.6098    1.9707    1.4477 C   0  0  0  0  0
    0.2605    0.7011    0.6151 C   0  0  0  0  0
   -0.6242   -0.0957    1.4935 N   0  0  0  0  0
    0.0698   -1.0234    2.2843 C   0  0  0  0  0
    0.6360   -0.7154    3.3344 O   0  0  0  0  0
   -0.0912   -2.5123    1.9062 C   0  0  0  0  0
   -1.3414   -3.0297    2.6575 C   0  0  0  0  0
   -2.0085   -4.1807    1.9592 C   0  0  0  0  0
   -2.6010   -5.2295    2.6660 C   0  0  0  0  0
   -3.2402   -6.2548    1.9727 C   0  0  0  0  0
   -3.3015   -6.2255    0.5786 C   0  0  0  0  0
   -2.7260   -5.1686   -0.1314 C   0  0  0  0  0
   -2.0760   -4.1403    0.5548 C   0  0  0  0  0
   -1.4230   -2.9682   -0.1473 C   0  0  0  0  0
   -0.0990   -2.7625    0.4463 N   0  0  0  0  0
    1.0014   -2.9996   -0.3603 C   0  0  0  0  0
    0.9160   -2.8835   -1.5906 O   0  0  0  0  0
    2.3947   -3.3522    0.2222 C   0  0  0  0  0
    3.1149   -2.0992    0.7368 C   0  0  0  0  0
    4.5725   -2.3598    1.0029 C   0  0  0  0  0
    5.6141   -2.3989    0.0971 C   0  0  0  0  0
    6.8579   -2.7104    0.7185 C   0  0  0  0  0
    6.7258   -2.8879    2.0772 C   0  0  0  0  0
    5.1133   -2.6715    2.5989 S   0  0  0  0  0
    2.3494   -4.4364    1.2078 N   0  0  0  0  0
    2.2903   -5.7801    0.9935 C   0  0  0  0  0
    2.2660   -6.5323    1.9670 O   0  0  0  0  0
    2.3153   -6.3170   -0.4194 C   0  0  0  0  0
    3.7568   -6.5163   -0.8849 C   0  0  0  0  0
    3.8078   -7.0358   -2.3185 C   0  0  0  0  0
    5.1912   -7.2189   -2.7411 N   0  0  0  0  0
   -0.4291    1.1289   -0.7182 C   0  0  0  0  0
   -1.5627    0.7763   -1.0275 O   0  0  0  0  0
    0.3527    1.9526   -1.5155 N   0  0  0  0  0
   -0.2061    2.9597   -2.4357 C   0  0  0  0  0
   -1.4058    2.5270   -3.2874 C   0  0  0  0  0
   -1.7279    3.5499   -4.3845 C   0  0  0  0  0
   -2.9363    3.1369   -5.2216 C   0  0  0  0  0
   -3.3034    4.2427   -6.1018 N   0  0  0  0  0
   -2.8222    4.3160   -7.2816 C   0  0  0  0  0
   -1.9511    3.5084   -7.9230 N   0  0  0  0  0
   -3.1831    5.3363   -8.0893 N   0  0  0  0  0
   -0.5398    4.2155   -1.6161 C   0  0  0  0  0
   -1.0747    4.2625   -0.5214 O   0  0  0  0  0
   -0.1295    5.3526   -2.2175 O   0  0  0  0  0
   -1.5418    2.7957    5.0097 H   0  0  0  0  0
   -2.6911    3.9103    4.2778 H   0  0  0  0  0
   -3.7678    2.1288    3.0405 H   0  0  0  0  0
   -3.6346    1.6034    4.7139 H   0  0  0  0  0
   -3.0620   -0.1899    3.0290 H   0  0  0  0  0
   -1.7591    0.1221    4.1771 H   0  0  0  0  0
   -2.0669    1.3450    1.4105 H   0  0  0  0  0
    0.1498    1.6500    3.5081 H   0  0  0  0  0
   -0.3858    4.0358    3.2529 H   0  0  0  0  0
   -1.6444    3.6553    2.0764 H   0  0  0  0  0
    0.5783    2.9038    0.8825 H   0  0  0  0  0
    1.6272    1.8763    1.8468 H   0  0  0  0  0
    1.1615    0.1351    0.3580 H   0  0  0  0  0
    0.7771   -3.0124    2.3306 H   0  0  0  0  0
   -2.0959   -2.2427    2.7619 H   0  0  0  0  0
   -1.0498   -3.3098    3.6778 H   0  0  0  0  0
   -2.5646   -5.2574    3.7524 H   0  0  0  0  0
   -3.6921   -7.0781    2.5203 H   0  0  0  0  0
   -3.8003   -7.0304    0.0452 H   0  0  0  0  0
   -2.7827   -5.1603   -1.2169 H   0  0  0  0  0
   -1.3562   -3.1668   -1.2216 H   0  0  0  0  0
   -2.0253   -2.0641   -0.0072 H   0  0  0  0  0
    2.9665   -3.7383   -0.6304 H   0  0  0  0  0
    2.6388   -1.7152    1.6435 H   0  0  0  0  0
    3.0382   -1.2992   -0.0105 H   0  0  0  0  0
    5.4925   -2.2271   -0.9658 H   0  0  0  0  0
    7.8021   -2.8048    0.1963 H   0  0  0  0  0
    7.4988   -3.1351    2.7921 H   0  0  0  0  0
    2.4319   -4.2109    2.1926 H   0  0  0  0  0
    1.7666   -5.6519   -1.0924 H   0  0  0  0  0
    1.7764   -7.2721   -0.4251 H   0  0  0  0  0
    4.2603   -7.2240   -0.2130 H   0  0  0  0  0
    4.3139   -5.5746   -0.8085 H   0  0  0  0  0
    3.3133   -6.3308   -2.9957 H   0  0  0  0  0
    3.2828   -7.9941   -2.3912 H   0  0  0  0  0
    5.6852   -6.3285   -2.7118 H   0  0  0  0  0
    5.2120   -7.5291   -3.7117 H   0  0  0  0  0
    1.2727    2.1793   -1.1611 H   0  0  0  0  0
    0.6355    3.2075   -3.0952 H   0  0  0  0  0
   -2.2971    2.4113   -2.6599 H   0  0  0  0  0
   -1.1992    1.5535   -3.7481 H   0  0  0  0  0
   -0.8546    3.6866   -5.0337 H   0  0  0  0  0
   -1.9387    4.5268   -3.9336 H   0  0  0  0  0
   -3.7907    2.9376   -4.5643 H   0  0  0  0  0
   -2.7461    2.2049   -5.7653 H   0  0  0  0  0
   -1.4471    2.8726   -7.3195 H   0  0  0  0  0
   -1.3171    4.0264   -8.5200 H   0  0  0  0  0
   -3.9474    5.8523   -7.6625 H   0  0  0  0  0
   -3.4457    5.0178   -9.0139 H   0  0  0  0  0
   -0.4316    6.0661   -1.6156 H   0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 52  1  0  0  0
  1 53  1  0  0  0
  2  3  1  0  0  0
  2 54  1  0  0  0
  2 55  1  0  0  0
  3  4  1  0  0  0
  3 56  1  0  0  0
  3 57  1  0  0  0
  4  9  1  0  0  0
  4  5  1  0  0  0
  4 58  1  0  0  0
  5  7  1  0  0  0
  5  6  1  0  0  0
  5 59  1  0  0  0
  6 60  1  0  0  0
  6 61  1  0  0  0
  7  8  1  0  0  0
  7 62  1  0  0  0
  7 63  1  0  0  0
  8  9  1  0  0  0
  8 38  1  0  0  0
  8 64  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 65  1  0  0  0
 13 14  1  0  0  0
 13 66  1  0  0  0
 13 67  1  0  0  0
 14 19  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 15 68  1  0  0  0
 16 17  2  0  0  0
 16 69  1  0  0  0
 17 18  1  0  0  0
 17 70  1  0  0  0
 18 19  2  0  0  0
 18 71  1  0  0  0
 19 20  1  0  0  0
 20 21  1  0  0  0
 20 72  1  0  0  0
 20 73  1  0  0  0
 21 22  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 31  1  0  0  0
 24 25  1  0  0  0
 24 74  1  0  0  0
 25 26  1  0  0  0
 25 75  1  0  0  0
 25 76  1  0  0  0
 26 27  2  0  0  0
 26 30  1  0  0  0
 27 28  1  0  0  0
 27 77  1  0  0  0
 28 29  2  0  0  0
 28 78  1  0  0  0
 29 30  1  0  0  0
 29 79  1  0  0  0
 31 32  1  0  0  0
 31 80  1  0  0  0
 32 34  1  0  0  0
 32 33  2  0  0  0
 34 35  1  0  0  0
 34 81  1  0  0  0
 34 82  1  0  0  0
 35 36  1  0  0  0
 35 83  1  0  0  0
 35 84  1  0  0  0
 36 37  1  0  0  0
 36 85  1  0  0  0
 36 86  1  0  0  0
 37 87  1  0  0  0
 37 88  1  0  0  0
 38 40  1  0  0  0
 38 39  2  0  0  0
 40 41  1  0  0  0
 40 89  1  0  0  0
 41 49  1  0  0  0
 41 42  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 51  1  0  0  0
 49 50  2  0  0  0
 51101  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL294278

>  <PubChem CID>
44306585

>  <Formula>
C36H50N8O6S

>  <Molecular Weight>
722.906000

>  <IUPAC Name>
2-[[1-[2-[2-(4-aminobutanoylamino)-3-thiophen-2-ylpropanoyl]-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>
9

>  <Canonical SMILES>
C1CCC2C(C1)CC(N2C(=O)C3CC4=CC=CC=C4CN3C(=O)C(CC5=CC=CS5)NC(=O)CCCN)C(=O)NC(CCCN=C(N)N)C(=O)O

>  <Isomeric SMILES>
C1CCC2C(C1)CC(N2C(=O)C3CC4=CC=CC=C4CN3C(=O)C(CC5=CC=CS5)NC(=O)CCCN)C(=O)NC(CCCN=C(N)N)C(=O)O

>  <InChI Std. ID>
InChI=1S/C36H50N8O6S/c37-15-5-14-31(45)41-27(20-25-11-7-17-51-25)33(47)43-21-24-10-2-1-8-22(24)18-30(43)34(48)44-28-13-4-3-9-23(28)19-29(44)32(46)42-26(35(49)50)12-6-16-40-36(38)39/h1-2,7-8,10-11,17,23,26-30H,3-6,9,12-16,18-21,37H2,(H,41,45)(H,42,46)(H,49,50)(H4,38,39,40)

>  <InChI Key>
WCCJEMMVBJGFHM-UHFFFAOYSA-N

